Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/562432/Gau-17828.inp" -scrdir="/scratch/webmo-13362/562432/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 17829. 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; -------------------------------- C7H14O trans 4-methycyclohexanol -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 O 5 B9 6 A8 1 D7 0 H 10 B10 5 A9 6 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 2 A12 1 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 6 D13 0 C 2 B16 1 A15 6 D14 0 H 17 B17 2 A16 1 D15 0 H 17 B18 2 A17 1 D16 0 H 17 B19 2 A18 1 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.53887 B2 1.53884 B3 1.53561 B4 1.53536 B5 1.53558 B6 1.11638 B7 1.11588 B8 1.11813 B9 1.40979 B10 0.94222 B11 1.11585 B12 1.11642 B13 1.11564 B14 1.11627 B15 1.11803 B16 1.53726 B17 1.11436 B18 1.11437 B19 1.114 B20 1.11564 B21 1.1163 A1 110.28299 A2 111.30426 A3 110.6789 A4 111.23385 A5 110.00525 A6 109.39975 A7 109.78415 A8 109.59225 A9 107.46156 A10 109.50061 A11 109.94173 A12 109.4958 A13 109.96412 A14 108.29575 A15 110.94481 A16 111.17651 A17 111.1723 A18 111.25895 A19 109.51807 A20 109.96778 D1 56.14219 D2 -56.53769 D3 -56.22357 D4 178.27258 D5 -64.21105 D6 65.05601 D7 -177.55251 D8 -64.75846 D9 64.32288 D10 -178.13729 D11 -64.80566 D12 177.74179 D13 62.10755 D14 -179.57374 D15 -178.38696 D16 -58.69608 D17 61.45689 D18 64.7326 D19 -177.79348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5389 estimate D2E/DX2 ! ! R2 R(1,6) 1.5356 estimate D2E/DX2 ! ! R3 R(1,21) 1.1156 estimate D2E/DX2 ! ! R4 R(1,22) 1.1163 estimate D2E/DX2 ! ! R5 R(2,3) 1.5388 estimate D2E/DX2 ! ! R6 R(2,16) 1.118 estimate D2E/DX2 ! ! R7 R(2,17) 1.5373 estimate D2E/DX2 ! ! R8 R(3,4) 1.5356 estimate D2E/DX2 ! ! R9 R(3,14) 1.1156 estimate D2E/DX2 ! ! R10 R(3,15) 1.1163 estimate D2E/DX2 ! ! R11 R(4,5) 1.5354 estimate D2E/DX2 ! ! R12 R(4,12) 1.1158 estimate D2E/DX2 ! ! R13 R(4,13) 1.1164 estimate D2E/DX2 ! ! R14 R(5,6) 1.5357 estimate D2E/DX2 ! ! R15 R(5,9) 1.1181 estimate D2E/DX2 ! ! R16 R(5,10) 1.4098 estimate D2E/DX2 ! ! R17 R(6,7) 1.1164 estimate D2E/DX2 ! ! R18 R(6,8) 1.1159 estimate D2E/DX2 ! ! R19 R(10,11) 0.9422 estimate D2E/DX2 ! ! R20 R(17,18) 1.1144 estimate D2E/DX2 ! ! R21 R(17,19) 1.1144 estimate D2E/DX2 ! ! R22 R(17,20) 1.114 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.2339 estimate D2E/DX2 ! ! A2 A(2,1,21) 109.5181 estimate D2E/DX2 ! ! A3 A(2,1,22) 109.9678 estimate D2E/DX2 ! ! A4 A(6,1,21) 109.3237 estimate D2E/DX2 ! ! A5 A(6,1,22) 109.5713 estimate D2E/DX2 ! ! A6 A(21,1,22) 107.1336 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.283 estimate D2E/DX2 ! ! A8 A(1,2,16) 108.2957 estimate D2E/DX2 ! ! A9 A(1,2,17) 110.9448 estimate D2E/DX2 ! ! A10 A(3,2,16) 108.2892 estimate D2E/DX2 ! ! A11 A(3,2,17) 110.9574 estimate D2E/DX2 ! ! A12 A(16,2,17) 107.9639 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.3043 estimate D2E/DX2 ! ! A14 A(2,3,14) 109.4958 estimate D2E/DX2 ! ! A15 A(2,3,15) 109.9641 estimate D2E/DX2 ! ! A16 A(4,3,14) 109.2926 estimate D2E/DX2 ! ! A17 A(4,3,15) 109.5597 estimate D2E/DX2 ! ! A18 A(14,3,15) 107.1286 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.6789 estimate D2E/DX2 ! ! A20 A(3,4,12) 109.5006 estimate D2E/DX2 ! ! A21 A(3,4,13) 109.9417 estimate D2E/DX2 ! ! A22 A(5,4,12) 109.5418 estimate D2E/DX2 ! ! A23 A(5,4,13) 109.9005 estimate D2E/DX2 ! ! A24 A(12,4,13) 107.2089 estimate D2E/DX2 ! ! A25 A(4,5,6) 110.8869 estimate D2E/DX2 ! ! A26 A(4,5,9) 109.9919 estimate D2E/DX2 ! ! A27 A(4,5,10) 109.3885 estimate D2E/DX2 ! ! A28 A(6,5,9) 109.7842 estimate D2E/DX2 ! ! A29 A(6,5,10) 109.5923 estimate D2E/DX2 ! ! A30 A(9,5,10) 107.1184 estimate D2E/DX2 ! ! A31 A(1,6,5) 110.65 estimate D2E/DX2 ! ! A32 A(1,6,7) 110.0052 estimate D2E/DX2 ! ! A33 A(1,6,8) 109.3998 estimate D2E/DX2 ! ! A34 A(5,6,7) 109.8463 estimate D2E/DX2 ! ! A35 A(5,6,8) 109.6642 estimate D2E/DX2 ! ! A36 A(7,6,8) 107.2082 estimate D2E/DX2 ! ! A37 A(5,10,11) 107.4616 estimate D2E/DX2 ! ! A38 A(2,17,18) 111.1765 estimate D2E/DX2 ! ! A39 A(2,17,19) 111.1723 estimate D2E/DX2 ! ! A40 A(2,17,20) 111.2589 estimate D2E/DX2 ! ! A41 A(18,17,19) 107.4711 estimate D2E/DX2 ! ! A42 A(18,17,20) 107.793 estimate D2E/DX2 ! ! A43 A(19,17,20) 107.7927 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -56.2236 estimate D2E/DX2 ! ! D2 D(6,1,2,16) 62.1076 estimate D2E/DX2 ! ! D3 D(6,1,2,17) -179.5737 estimate D2E/DX2 ! ! D4 D(21,1,2,3) 64.7326 estimate D2E/DX2 ! ! D5 D(21,1,2,16) -176.9363 estimate D2E/DX2 ! ! D6 D(21,1,2,17) -58.6176 estimate D2E/DX2 ! ! D7 D(22,1,2,3) -177.7935 estimate D2E/DX2 ! ! D8 D(22,1,2,16) -59.4624 estimate D2E/DX2 ! ! D9 D(22,1,2,17) 58.8564 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 56.7178 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 178.2726 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -64.2111 estimate D2E/DX2 ! ! D13 D(21,1,6,5) -64.3524 estimate D2E/DX2 ! ! D14 D(21,1,6,7) 57.2024 estimate D2E/DX2 ! ! D15 D(21,1,6,8) 174.7188 estimate D2E/DX2 ! ! D16 D(22,1,6,5) 178.5186 estimate D2E/DX2 ! ! D17 D(22,1,6,7) -59.9266 estimate D2E/DX2 ! ! D18 D(22,1,6,8) 57.5897 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 56.1422 estimate D2E/DX2 ! ! D20 D(1,2,3,14) -64.8057 estimate D2E/DX2 ! ! D21 D(1,2,3,15) 177.7418 estimate D2E/DX2 ! ! D22 D(16,2,3,4) -62.1929 estimate D2E/DX2 ! ! D23 D(16,2,3,14) 176.8592 estimate D2E/DX2 ! ! D24 D(16,2,3,15) 59.4067 estimate D2E/DX2 ! ! D25 D(17,2,3,4) 179.485 estimate D2E/DX2 ! ! D26 D(17,2,3,14) 58.5372 estimate D2E/DX2 ! ! D27 D(17,2,3,15) -58.9154 estimate D2E/DX2 ! ! D28 D(1,2,17,18) -178.387 estimate D2E/DX2 ! ! D29 D(1,2,17,19) -58.6961 estimate D2E/DX2 ! ! D30 D(1,2,17,20) 61.4569 estimate D2E/DX2 ! ! D31 D(3,2,17,18) 58.6513 estimate D2E/DX2 ! ! D32 D(3,2,17,19) 178.3422 estimate D2E/DX2 ! ! D33 D(3,2,17,20) -61.5048 estimate D2E/DX2 ! ! D34 D(16,2,17,18) -59.8675 estimate D2E/DX2 ! ! D35 D(16,2,17,19) 59.8234 estimate D2E/DX2 ! ! D36 D(16,2,17,20) 179.9764 estimate D2E/DX2 ! ! D37 D(2,3,4,5) -56.5377 estimate D2E/DX2 ! ! D38 D(2,3,4,12) 64.3229 estimate D2E/DX2 ! ! D39 D(2,3,4,13) -178.1373 estimate D2E/DX2 ! ! D40 D(14,3,4,5) 64.5292 estimate D2E/DX2 ! ! D41 D(14,3,4,12) -174.6102 estimate D2E/DX2 ! ! D42 D(14,3,4,13) -57.0704 estimate D2E/DX2 ! ! D43 D(15,3,4,5) -178.3724 estimate D2E/DX2 ! ! D44 D(15,3,4,12) -57.5118 estimate D2E/DX2 ! ! D45 D(15,3,4,13) 60.028 estimate D2E/DX2 ! ! D46 D(3,4,5,6) 56.5851 estimate D2E/DX2 ! ! D47 D(3,4,5,9) -65.0391 estimate D2E/DX2 ! ! D48 D(3,4,5,10) 177.5681 estimate D2E/DX2 ! ! D49 D(12,4,5,6) -64.251 estimate D2E/DX2 ! ! D50 D(12,4,5,9) 174.1248 estimate D2E/DX2 ! ! D51 D(12,4,5,10) 56.732 estimate D2E/DX2 ! ! D52 D(13,4,5,6) 178.209 estimate D2E/DX2 ! ! D53 D(13,4,5,9) 56.5848 estimate D2E/DX2 ! ! D54 D(13,4,5,10) -60.808 estimate D2E/DX2 ! ! D55 D(4,5,6,1) -56.6899 estimate D2E/DX2 ! ! D56 D(4,5,6,7) -178.3384 estimate D2E/DX2 ! ! D57 D(4,5,6,8) 64.0819 estimate D2E/DX2 ! ! D58 D(9,5,6,1) 65.056 estimate D2E/DX2 ! ! D59 D(9,5,6,7) -56.5925 estimate D2E/DX2 ! ! D60 D(9,5,6,8) -174.1722 estimate D2E/DX2 ! ! D61 D(10,5,6,1) -177.5525 estimate D2E/DX2 ! ! D62 D(10,5,6,7) 60.799 estimate D2E/DX2 ! ! D63 D(10,5,6,8) -56.7807 estimate D2E/DX2 ! ! D64 D(4,5,10,11) 173.4757 estimate D2E/DX2 ! ! D65 D(6,5,10,11) -64.7585 estimate D2E/DX2 ! ! D66 D(9,5,10,11) 54.2906 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= 132 maximum allowed number of steps= 132. 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 1.538870 3 6 0 1.443421 0.000000 2.072321 4 6 0 2.243059 1.188067 1.518074 5 6 0 2.233780 1.178864 -0.017230 6 6 0 0.795753 1.189741 -0.556150 7 1 0 0.808827 1.152407 -1.671827 8 1 0 0.292291 2.141636 -0.263568 9 1 0 2.773594 0.276473 -0.397371 10 8 0 2.926694 2.309322 -0.496220 11 1 0 2.992503 2.224925 -1.432339 12 1 0 1.797824 2.141906 1.888305 13 1 0 3.294201 1.147184 1.891996 14 1 0 1.947857 -0.951625 1.781466 15 1 0 1.437491 0.041341 3.187813 16 1 0 -0.503759 0.934365 1.889845 17 6 0 -0.789276 -1.199269 2.088393 18 1 0 -0.816268 -1.187076 3.202355 19 1 0 -1.843694 -1.186367 1.728023 20 1 0 -0.332323 -2.163886 1.769490 21 1 0 0.448840 -0.950929 -0.372741 22 1 0 -1.048412 0.040396 -0.381206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538870 0.000000 3 C 2.525466 1.538842 0.000000 4 C 2.957595 2.538356 1.535615 0.000000 5 C 2.525825 2.966638 2.525987 1.535360 0.000000 6 C 1.535581 2.537285 2.956994 2.529249 1.535732 7 H 2.185692 3.505826 3.968551 3.497680 2.183778 8 H 2.177500 2.814396 3.371658 2.808743 2.181053 9 H 2.815522 3.393860 2.818718 2.186641 1.118130 10 O 3.760949 4.247363 3.759051 2.404569 1.409786 11 H 3.994616 4.767961 4.430867 3.215848 1.916360 12 H 3.374260 2.818162 2.178813 1.115847 2.179122 13 H 3.968304 3.506064 2.184933 1.116417 2.184179 14 H 2.805950 2.181419 1.115635 2.175960 2.802863 15 H 3.497176 2.187945 1.116274 2.179896 3.492898 16 H 2.167562 1.118031 2.167451 2.783448 3.345270 17 C 2.534283 1.537263 2.534451 3.901243 4.384979 18 H 3.511484 2.200597 2.791473 4.223457 5.026549 19 H 2.791548 2.200557 3.511571 4.731127 5.026532 20 H 2.814949 2.201369 2.815559 4.234547 4.577251 21 H 1.115643 2.181738 2.805670 3.371900 2.801503 22 H 1.116297 2.188034 3.497236 3.969660 3.493047 6 7 8 9 10 6 C 0.000000 7 H 1.116379 0.000000 8 H 1.115877 1.796824 0.000000 9 H 2.184290 2.500362 3.107024 0.000000 10 O 2.407895 2.684374 2.649966 2.041001 0.000000 11 H 2.581670 2.444605 2.943485 2.217103 0.942217 12 H 2.808224 3.825149 2.626250 3.107456 2.643546 13 H 3.498209 4.344876 3.827120 2.504070 2.681269 14 H 3.373015 4.201139 4.060951 2.633893 4.096309 15 H 3.968363 5.024519 4.199375 3.833275 4.575321 16 H 2.781517 3.802095 2.593913 4.050335 4.399070 17 C 3.900422 4.714188 4.226483 4.588124 5.727030 18 H 4.730140 5.645508 4.931719 5.290285 6.317754 19 H 4.222560 4.905579 4.427694 5.289286 6.318520 20 H 4.234143 4.913521 4.802186 4.505259 5.980319 21 H 2.176340 2.498247 3.098449 2.628993 4.096857 22 H 2.180034 2.520240 2.495303 3.829324 4.578507 11 12 13 14 15 11 H 0.000000 12 H 3.529990 0.000000 13 H 3.507670 1.796839 0.000000 14 H 4.637919 3.099009 2.495968 0.000000 15 H 5.341526 2.496184 2.519802 1.795625 0.000000 16 H 4.992624 2.599123 3.803918 3.095016 2.500133 17 C 6.198590 4.230434 4.713724 2.765399 2.776028 18 H 6.901368 4.431966 4.905279 3.116850 2.566837 19 H 6.709218 4.935964 5.645379 3.799186 3.795316 20 H 6.369289 4.805360 4.912216 2.582429 3.163370 21 H 4.204642 4.061738 4.198474 2.624434 3.826170 22 H 4.712329 4.203342 5.025009 3.826079 4.349438 16 17 18 19 20 16 H 0.000000 17 C 2.161790 0.000000 18 H 2.514132 1.114355 0.000000 19 H 2.513785 1.114374 1.797014 0.000000 20 H 3.105324 1.113998 1.800407 1.800419 0.000000 21 H 3.095331 2.766187 3.799681 3.118390 2.582757 22 H 2.500700 2.775399 3.795061 2.566372 3.161825 21 22 21 H 0.000000 22 H 1.795706 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690459 -1.263707 0.176024 2 6 0 -1.419406 -0.010297 -0.339456 3 6 0 -0.730927 1.261412 0.186649 4 6 0 0.756343 1.289084 -0.194632 5 6 0 1.472102 0.033078 0.322539 6 6 0 0.796170 -1.239817 -0.207865 7 1 0 1.311078 -2.141434 0.202325 8 1 0 0.892819 -1.281268 -1.318776 9 1 0 1.469938 0.024935 1.440638 10 8 0 2.820031 0.059402 -0.089639 11 1 0 3.256409 -0.665983 0.324079 12 1 0 0.855327 1.344676 -1.304689 13 1 0 1.240404 2.202800 0.226313 14 1 0 -0.827599 1.304838 1.297239 15 1 0 -1.238717 2.167074 -0.223221 16 1 0 -1.360988 -0.004585 -1.455946 17 6 0 -2.904314 -0.035951 0.057493 18 1 0 -3.442368 0.855873 -0.338660 19 1 0 -3.413496 -0.940889 -0.347043 20 1 0 -3.026352 -0.043078 1.164764 21 1 0 -0.784181 -1.319215 1.286337 22 1 0 -1.169579 -2.181780 -0.240756 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1319821 1.3330243 1.0836314 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0863908940 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 1.34D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6678192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1155 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1457. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1196 860. Error on total polarization charges = 0.01573 SCF Done: E(RB3LYP) = -350.521808012 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0054 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12418 -10.22013 -10.17240 -10.16806 -10.16724 Alpha occ. eigenvalues -- -10.16618 -10.16573 -10.16049 -1.03760 -0.83177 Alpha occ. eigenvalues -- -0.75465 -0.74141 -0.66705 -0.61226 -0.58559 Alpha occ. eigenvalues -- -0.55317 -0.51805 -0.47507 -0.44355 -0.43890 Alpha occ. eigenvalues -- -0.43003 -0.39972 -0.39628 -0.38079 -0.37608 Alpha occ. eigenvalues -- -0.35575 -0.34420 -0.32981 -0.32300 -0.31451 Alpha occ. eigenvalues -- -0.30064 -0.27433 Alpha virt. eigenvalues -- 0.00602 0.00865 0.01810 0.02199 0.03312 Alpha virt. eigenvalues -- 0.04957 0.05023 0.05784 0.05982 0.07096 Alpha virt. eigenvalues -- 0.07809 0.08314 0.09041 0.09541 0.09738 Alpha virt. eigenvalues -- 0.09855 0.11034 0.12564 0.13219 0.13924 Alpha virt. eigenvalues -- 0.14024 0.15249 0.15323 0.16440 0.16947 Alpha virt. eigenvalues -- 0.17028 0.18082 0.18730 0.19152 0.19821 Alpha virt. eigenvalues -- 0.20007 0.21106 0.21292 0.21659 0.22184 Alpha virt. eigenvalues -- 0.23057 0.24129 0.24550 0.25017 0.26226 Alpha virt. eigenvalues -- 0.27245 0.27720 0.27883 0.28842 0.28861 Alpha virt. eigenvalues -- 0.29066 0.29448 0.30922 0.31588 0.32279 Alpha virt. eigenvalues -- 0.33086 0.34080 0.36672 0.39086 0.41269 Alpha virt. eigenvalues -- 0.41798 0.42344 0.43474 0.46275 0.46752 Alpha virt. eigenvalues -- 0.47019 0.49363 0.51973 0.53911 0.54183 Alpha virt. eigenvalues -- 0.55525 0.56087 0.57517 0.57715 0.58142 Alpha virt. eigenvalues -- 0.59234 0.61253 0.62460 0.62909 0.63446 Alpha virt. eigenvalues -- 0.64149 0.64431 0.67069 0.67415 0.68033 Alpha virt. eigenvalues -- 0.68903 0.69629 0.70723 0.71704 0.72082 Alpha virt. eigenvalues -- 0.73362 0.73626 0.74576 0.75079 0.75582 Alpha virt. eigenvalues -- 0.84308 0.84843 0.86375 0.87553 0.88526 Alpha virt. eigenvalues -- 0.90771 0.92238 0.93757 0.94776 0.96289 Alpha virt. eigenvalues -- 0.98874 1.00322 1.02363 1.04179 1.05526 Alpha virt. eigenvalues -- 1.09597 1.09762 1.12607 1.13832 1.16185 Alpha virt. eigenvalues -- 1.18572 1.21185 1.22675 1.23848 1.25188 Alpha virt. eigenvalues -- 1.27229 1.27370 1.28004 1.30163 1.31256 Alpha virt. eigenvalues -- 1.31551 1.32453 1.33603 1.36011 1.36627 Alpha virt. eigenvalues -- 1.38105 1.39597 1.41192 1.42534 1.45061 Alpha virt. eigenvalues -- 1.47128 1.49193 1.51226 1.53164 1.55585 Alpha virt. eigenvalues -- 1.60326 1.60770 1.69745 1.73661 1.74536 Alpha virt. eigenvalues -- 1.74974 1.77576 1.78941 1.80505 1.84863 Alpha virt. eigenvalues -- 1.89141 1.93092 1.94524 1.96109 1.99075 Alpha virt. eigenvalues -- 1.99554 2.00766 2.03644 2.07764 2.11560 Alpha virt. eigenvalues -- 2.13451 2.16280 2.18997 2.20346 2.20992 Alpha virt. eigenvalues -- 2.21863 2.23124 2.25584 2.26904 2.30874 Alpha virt. eigenvalues -- 2.31738 2.32722 2.33316 2.33578 2.34407 Alpha virt. eigenvalues -- 2.37775 2.38040 2.39787 2.41689 2.43775 Alpha virt. eigenvalues -- 2.45145 2.49936 2.52177 2.56525 2.59186 Alpha virt. eigenvalues -- 2.67870 2.68323 2.70096 2.70580 2.73672 Alpha virt. eigenvalues -- 2.75168 2.76459 2.83011 2.83417 2.84534 Alpha virt. eigenvalues -- 2.87029 2.87214 2.87369 2.90972 2.96190 Alpha virt. eigenvalues -- 2.99009 3.00137 3.03850 3.05009 3.15017 Alpha virt. eigenvalues -- 3.23422 3.29012 3.29616 3.30750 3.33027 Alpha virt. eigenvalues -- 3.33513 3.35302 3.36687 3.37588 3.44913 Alpha virt. eigenvalues -- 3.45289 3.47008 3.50699 3.53073 3.53382 Alpha virt. eigenvalues -- 3.55761 3.57817 3.58879 3.60654 3.61343 Alpha virt. eigenvalues -- 3.62316 3.65756 3.66540 3.66974 3.70671 Alpha virt. eigenvalues -- 3.71068 3.72758 3.75321 3.76653 3.77058 Alpha virt. eigenvalues -- 3.79415 3.81585 3.84082 3.89285 3.95569 Alpha virt. eigenvalues -- 3.97457 4.03894 4.07827 4.15390 4.20591 Alpha virt. eigenvalues -- 4.21144 4.21872 4.23666 4.23872 4.26876 Alpha virt. eigenvalues -- 4.34621 4.36987 4.38561 4.49354 4.51166 Alpha virt. eigenvalues -- 4.53799 4.56484 5.11841 5.47377 5.88102 Alpha virt. eigenvalues -- 6.90482 7.00765 7.07147 7.17472 7.34519 Alpha virt. eigenvalues -- 23.82887 23.90963 23.93900 23.96054 23.97847 Alpha virt. eigenvalues -- 23.99173 24.10697 50.00461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.916913 0.064578 -0.103142 0.068306 -0.068452 -0.406790 2 C 0.064578 5.018151 0.155173 0.084822 -0.046902 0.128167 3 C -0.103142 0.155173 5.409189 -0.049783 0.060573 0.101640 4 C 0.068306 0.084822 -0.049783 5.834999 -0.108095 -0.032301 5 C -0.068452 -0.046902 0.060573 -0.108095 5.169509 0.208787 6 C -0.406790 0.128167 0.101640 -0.032301 0.208787 5.844173 7 H -0.014717 0.000279 -0.006719 0.012110 -0.053885 0.422257 8 H -0.078865 0.004338 0.010759 -0.018773 -0.033176 0.457606 9 H 0.022557 0.004525 0.011618 -0.113510 0.524750 -0.101540 10 O 0.023173 -0.001370 0.003214 -0.144424 0.292832 -0.074458 11 H 0.014187 0.000093 -0.005721 0.037371 -0.017075 -0.034102 12 H 0.002924 0.005044 -0.071936 0.442636 -0.014024 -0.022893 13 H -0.005951 -0.001511 -0.022074 0.411285 -0.043361 0.018460 14 H -0.027618 -0.042883 0.458014 -0.072727 0.016112 0.010915 15 H 0.027776 -0.051148 0.401505 -0.007955 0.000621 -0.011744 16 H -0.057287 0.445760 -0.055514 -0.028250 0.022698 -0.022607 17 C 0.064665 0.081788 -0.036964 -0.061300 0.003897 -0.140190 18 H 0.027077 -0.048469 -0.017845 0.000400 0.000733 -0.000691 19 H -0.019703 -0.046232 0.027814 -0.001473 0.000629 0.001752 20 H -0.022809 -0.027421 -0.021189 -0.006089 0.000676 -0.003692 21 H 0.457993 -0.046255 -0.020012 0.008687 0.008663 -0.070410 22 H 0.372020 -0.041779 0.023981 -0.009969 0.006358 0.014421 7 8 9 10 11 12 1 C -0.014717 -0.078865 0.022557 0.023173 0.014187 0.002924 2 C 0.000279 0.004338 0.004525 -0.001370 0.000093 0.005044 3 C -0.006719 0.010759 0.011618 0.003214 -0.005721 -0.071936 4 C 0.012110 -0.018773 -0.113510 -0.144424 0.037371 0.442636 5 C -0.053885 -0.033176 0.524750 0.292832 -0.017075 -0.014024 6 C 0.422257 0.457606 -0.101540 -0.074458 -0.034102 -0.022893 7 H 0.593412 -0.039762 -0.007521 -0.007921 0.008608 -0.000111 8 H -0.039762 0.570924 0.006318 0.000115 -0.000614 -0.000231 9 H -0.007521 0.006318 0.621361 -0.059911 -0.008643 0.006543 10 O -0.007921 0.000115 -0.059911 8.180306 0.275150 -0.001209 11 H 0.008608 -0.000614 -0.008643 0.275150 0.443688 -0.000427 12 H -0.000111 -0.000231 0.006543 -0.001209 -0.000427 0.571533 13 H -0.000338 -0.000117 -0.007437 0.002918 -0.000741 -0.038931 14 H -0.000026 -0.000383 -0.000907 -0.000325 0.000027 0.006813 15 H 0.000129 -0.000067 0.000049 -0.000450 0.000030 -0.006739 16 H 0.000067 0.000205 -0.000603 -0.000423 0.000023 0.000277 17 C -0.001142 0.002372 0.007202 -0.000895 0.000371 0.001632 18 H 0.000017 -0.000010 0.000003 -0.000008 0.000000 0.000022 19 H -0.000026 0.000018 0.000006 -0.000008 0.000000 -0.000006 20 H 0.000027 -0.000003 -0.000069 -0.000008 0.000001 0.000004 21 H -0.006271 0.006813 -0.000957 0.000157 -0.000003 -0.000364 22 H -0.005987 -0.006465 -0.000182 -0.000780 -0.000059 -0.000045 13 14 15 16 17 18 1 C -0.005951 -0.027618 0.027776 -0.057287 0.064665 0.027077 2 C -0.001511 -0.042883 -0.051148 0.445760 0.081788 -0.048469 3 C -0.022074 0.458014 0.401505 -0.055514 -0.036964 -0.017845 4 C 0.411285 -0.072727 -0.007955 -0.028250 -0.061300 0.000400 5 C -0.043361 0.016112 0.000621 0.022698 0.003897 0.000733 6 C 0.018460 0.010915 -0.011744 -0.022607 -0.140190 -0.000691 7 H -0.000338 -0.000026 0.000129 0.000067 -0.001142 0.000017 8 H -0.000117 -0.000383 -0.000067 0.000205 0.002372 -0.000010 9 H -0.007437 -0.000907 0.000049 -0.000603 0.007202 0.000003 10 O 0.002918 -0.000325 -0.000450 -0.000423 -0.000895 -0.000008 11 H -0.000741 0.000027 0.000030 0.000023 0.000371 0.000000 12 H -0.038931 0.006813 -0.006739 0.000277 0.001632 0.000022 13 H 0.590687 -0.006118 -0.005714 0.000104 -0.002457 -0.000019 14 H -0.006118 0.578305 -0.038116 0.007442 -0.004855 -0.000279 15 H -0.005714 -0.038116 0.598073 -0.007114 -0.009934 0.004347 16 H 0.000104 0.007442 -0.007114 0.629103 -0.003170 -0.007077 17 C -0.002457 -0.004855 -0.009934 -0.003170 5.486395 0.408124 18 H -0.000019 -0.000279 0.004347 -0.007077 0.408124 0.570701 19 H 0.000017 -0.000314 -0.000158 -0.007083 0.406613 -0.026792 20 H 0.000034 0.003947 -0.000147 0.007606 0.445984 -0.032407 21 H -0.000036 0.000889 -0.000173 0.007432 -0.001563 -0.000326 22 H 0.000129 -0.000106 -0.000386 -0.007064 -0.018733 -0.000116 19 20 21 22 1 C -0.019703 -0.022809 0.457993 0.372020 2 C -0.046232 -0.027421 -0.046255 -0.041779 3 C 0.027814 -0.021189 -0.020012 0.023981 4 C -0.001473 -0.006089 0.008687 -0.009969 5 C 0.000629 0.000676 0.008663 0.006358 6 C 0.001752 -0.003692 -0.070410 0.014421 7 H -0.000026 0.000027 -0.006271 -0.005987 8 H 0.000018 -0.000003 0.006813 -0.006465 9 H 0.000006 -0.000069 -0.000957 -0.000182 10 O -0.000008 -0.000008 0.000157 -0.000780 11 H 0.000000 0.000001 -0.000003 -0.000059 12 H -0.000006 0.000004 -0.000364 -0.000045 13 H 0.000017 0.000034 -0.000036 0.000129 14 H -0.000314 0.003947 0.000889 -0.000106 15 H -0.000158 -0.000147 -0.000173 -0.000386 16 H -0.007083 0.007606 0.007432 -0.007064 17 C 0.406613 0.445984 -0.001563 -0.018733 18 H -0.026792 -0.032407 -0.000326 -0.000116 19 H 0.570616 -0.032423 -0.000304 0.004527 20 H -0.032423 0.556527 0.003869 -0.000077 21 H -0.000304 0.003869 0.578571 -0.038110 22 H 0.004527 -0.000077 -0.038110 0.603003 Mulliken charges: 1 1 C -0.256835 2 C 0.361252 3 C -0.252581 4 C -0.245968 5 C 0.068132 6 C -0.286759 7 H 0.107517 8 H 0.118998 9 H 0.096348 10 O -0.485675 11 H 0.287840 12 H 0.119490 13 H 0.111171 14 H 0.112193 15 H 0.107313 16 H 0.075474 17 C -0.627841 18 H 0.122616 19 H 0.122527 20 H 0.127658 21 H 0.111712 22 H 0.105420 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039704 2 C 0.436726 3 C -0.033075 4 C -0.015307 5 C 0.164480 6 C -0.060244 10 O -0.197836 17 C -0.255040 Electronic spatial extent (au): = 1155.8399 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0890 Y= -1.3477 Z= 1.1344 Tot= 2.0710 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2432 YY= -51.4814 ZZ= -51.7525 XY= -5.0150 XZ= 4.3410 YZ= -0.5895 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7509 YY= 2.0110 ZZ= 1.7399 XY= -5.0150 XZ= 4.3410 YZ= -0.5895 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.3240 YYY= -1.0093 ZZZ= 1.1703 XYY= 6.0569 XXY= -17.1130 XXZ= 10.4777 XZZ= 3.7682 YZZ= -0.3001 YYZ= -0.3438 XYZ= -1.9414 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1084.4861 YYYY= -387.1837 ZZZZ= -127.0410 XXXY= -61.0832 XXXZ= 42.0197 YYYX= -5.0531 YYYZ= -0.4648 ZZZX= 2.0626 ZZZY= -0.6127 XXYY= -231.0548 XXZZ= -199.0182 YYZZ= -87.5139 XXYZ= -6.4424 YYXZ= 7.2307 ZZXY= -1.3183 N-N= 4.070863908940D+02 E-N=-1.629125593124D+03 KE= 3.486242553123D+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 -0.007575845 -0.001955891 -0.006217422 2 6 -0.005812388 -0.003071670 0.003948950 3 6 0.002553839 -0.001716208 0.007261770 4 6 0.009708480 0.003788404 0.003603474 5 6 -0.006618595 -0.010338334 0.000345172 6 6 -0.005271039 -0.001574437 -0.006390910 7 1 0.000471715 0.001274365 0.012394550 8 1 0.007870061 -0.009441432 -0.002971600 9 1 -0.008914409 0.005094103 0.007420857 10 8 0.010177691 0.016212769 0.020793349 11 1 0.002636905 0.000494623 -0.023820152 12 1 0.005281412 -0.009480405 -0.005747743 13 1 -0.012130684 0.001771203 -0.005337613 14 1 -0.005955751 0.008974758 0.003687777 15 1 0.000382109 -0.001476712 -0.013271395 16 1 0.005984025 -0.009444188 -0.004165477 17 6 -0.007206121 -0.005366724 0.005035242 18 1 0.000476829 -0.000599095 -0.012487188 19 1 0.011918683 -0.000604003 0.003887180 20 1 -0.004677219 0.010537938 0.003263800 21 1 -0.005531500 0.008863431 0.004331031 22 1 0.012231803 -0.001942496 0.004436349 ------------------------------------------------------------------- Cartesian Forces: Max 0.023820152 RMS 0.007841583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023805118 RMS 0.005010530 Search for a local minimum. Step number 1 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00273 0.00479 0.00483 0.00594 0.01562 Eigenvalues --- 0.01852 0.01931 0.03679 0.03757 0.03955 Eigenvalues --- 0.04437 0.04525 0.04761 0.04770 0.04792 Eigenvalues --- 0.05410 0.05437 0.05492 0.05552 0.06000 Eigenvalues --- 0.06229 0.07546 0.07956 0.07962 0.08042 Eigenvalues --- 0.08054 0.08498 0.09022 0.11996 0.13292 Eigenvalues --- 0.15402 0.15747 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17840 0.20342 0.27082 0.27277 Eigenvalues --- 0.27687 0.28763 0.28771 0.28790 0.28912 Eigenvalues --- 0.31754 0.31764 0.31930 0.31934 0.31942 Eigenvalues --- 0.31945 0.31986 0.31989 0.32010 0.32011 Eigenvalues --- 0.32141 0.32143 0.32180 0.44036 0.59481 RFO step: Lambda=-1.05911728D-02 EMin= 2.73023534D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02725392 RMS(Int)= 0.00043912 Iteration 2 RMS(Cart)= 0.00053165 RMS(Int)= 0.00017725 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00017725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90804 -0.00232 0.00000 -0.00882 -0.00880 2.89925 R2 2.90183 -0.00029 0.00000 0.00010 0.00009 2.90191 R3 2.10826 -0.01123 0.00000 -0.03395 -0.03395 2.07431 R4 2.10949 -0.01307 0.00000 -0.03961 -0.03961 2.06988 R5 2.90799 -0.00209 0.00000 -0.00731 -0.00727 2.90072 R6 2.11277 -0.01190 0.00000 -0.03624 -0.03624 2.07653 R7 2.90501 -0.00347 0.00000 -0.01162 -0.01162 2.89338 R8 2.90189 0.00015 0.00000 -0.00056 -0.00055 2.90134 R9 2.10825 -0.01131 0.00000 -0.03420 -0.03420 2.07405 R10 2.10945 -0.01332 0.00000 -0.04036 -0.04036 2.06910 R11 2.90141 -0.00802 0.00000 -0.02572 -0.02574 2.87567 R12 2.10864 -0.01212 0.00000 -0.03667 -0.03667 2.07197 R13 2.10972 -0.01327 0.00000 -0.04024 -0.04024 2.06949 R14 2.90211 -0.00243 0.00000 -0.00787 -0.00790 2.89421 R15 2.11296 -0.01094 0.00000 -0.03333 -0.03333 2.07963 R16 2.66411 0.02072 0.00000 0.04596 0.04596 2.71007 R17 2.10965 -0.01242 0.00000 -0.03766 -0.03766 2.07199 R18 2.10870 -0.01238 0.00000 -0.03747 -0.03747 2.07123 R19 1.78053 0.02381 0.00000 0.03932 0.03932 1.81985 R20 2.10583 -0.01250 0.00000 -0.03765 -0.03765 2.06817 R21 2.10586 -0.01254 0.00000 -0.03777 -0.03777 2.06809 R22 2.10515 -0.01198 0.00000 -0.03603 -0.03603 2.06912 A1 1.94140 -0.00020 0.00000 0.01040 0.01031 1.95170 A2 1.91145 -0.00037 0.00000 -0.01258 -0.01263 1.89882 A3 1.91930 -0.00032 0.00000 0.00025 0.00017 1.91947 A4 1.90806 0.00024 0.00000 0.00171 0.00180 1.90986 A5 1.91238 0.00123 0.00000 0.00971 0.00964 1.92202 A6 1.86983 -0.00060 0.00000 -0.01028 -0.01033 1.85951 A7 1.92480 -0.00186 0.00000 -0.00553 -0.00590 1.91890 A8 1.89012 -0.00035 0.00000 -0.01190 -0.01196 1.87816 A9 1.93635 0.00148 0.00000 0.01482 0.01482 1.95117 A10 1.89000 -0.00063 0.00000 -0.01235 -0.01239 1.87761 A11 1.93657 0.00182 0.00000 0.01466 0.01465 1.95122 A12 1.88433 -0.00053 0.00000 -0.00098 -0.00088 1.88344 A13 1.94263 0.00259 0.00000 0.02032 0.02029 1.96292 A14 1.91106 -0.00151 0.00000 -0.01299 -0.01309 1.89797 A15 1.91924 -0.00053 0.00000 -0.00089 -0.00099 1.91825 A16 1.90752 -0.00013 0.00000 0.00102 0.00111 1.90863 A17 1.91218 -0.00044 0.00000 0.00159 0.00150 1.91368 A18 1.86975 -0.00008 0.00000 -0.01026 -0.01031 1.85943 A19 1.93171 0.00075 0.00000 0.01318 0.01311 1.94483 A20 1.91115 0.00087 0.00000 0.00680 0.00693 1.91808 A21 1.91885 0.00076 0.00000 0.01057 0.01057 1.92942 A22 1.91186 -0.00169 0.00000 -0.02044 -0.02054 1.89133 A23 1.91813 -0.00071 0.00000 -0.00699 -0.00710 1.91103 A24 1.87115 -0.00002 0.00000 -0.00379 -0.00400 1.86715 A25 1.93534 -0.00013 0.00000 -0.00174 -0.00215 1.93319 A26 1.91972 -0.00108 0.00000 -0.03250 -0.03280 1.88692 A27 1.90919 -0.00448 0.00000 -0.02267 -0.02261 1.88658 A28 1.91609 -0.00253 0.00000 -0.02469 -0.02563 1.89046 A29 1.91275 0.00611 0.00000 0.04622 0.04627 1.95902 A30 1.86957 0.00222 0.00000 0.03696 0.03674 1.90631 A31 1.93121 0.00231 0.00000 0.02146 0.02137 1.95258 A32 1.91995 0.00039 0.00000 0.00638 0.00636 1.92631 A33 1.90939 0.00030 0.00000 0.00696 0.00720 1.91658 A34 1.91718 -0.00112 0.00000 -0.00529 -0.00547 1.91170 A35 1.91400 -0.00229 0.00000 -0.02697 -0.02710 1.88690 A36 1.87114 0.00032 0.00000 -0.00350 -0.00374 1.86740 A37 1.87556 0.00493 0.00000 0.02892 0.02892 1.90448 A38 1.94040 0.00052 0.00000 0.00390 0.00389 1.94428 A39 1.94032 0.00051 0.00000 0.00383 0.00382 1.94414 A40 1.94183 -0.00078 0.00000 -0.00626 -0.00625 1.93558 A41 1.87572 -0.00012 0.00000 0.00252 0.00249 1.87822 A42 1.88134 -0.00008 0.00000 -0.00202 -0.00201 1.87933 A43 1.88134 -0.00007 0.00000 -0.00203 -0.00202 1.87931 D1 -0.98129 0.00223 0.00000 0.03307 0.03302 -0.94826 D2 1.08398 0.00019 0.00000 0.00782 0.00787 1.09185 D3 -3.13415 0.00019 0.00000 0.00795 0.00797 -3.12619 D4 1.12980 0.00216 0.00000 0.03356 0.03345 1.16325 D5 -3.08812 0.00012 0.00000 0.00831 0.00829 -3.07983 D6 -1.02307 0.00011 0.00000 0.00844 0.00839 -1.01468 D7 -3.10308 0.00103 0.00000 0.01373 0.01368 -3.08940 D8 -1.03781 -0.00101 0.00000 -0.01152 -0.01147 -1.04929 D9 1.02724 -0.00102 0.00000 -0.01139 -0.01138 1.01586 D10 0.98991 -0.00054 0.00000 -0.02103 -0.02119 0.96872 D11 3.11144 -0.00016 0.00000 -0.00929 -0.00933 3.10211 D12 -1.12069 0.00064 0.00000 -0.00567 -0.00579 -1.12648 D13 -1.12316 -0.00011 0.00000 -0.01312 -0.01320 -1.13637 D14 0.99837 0.00027 0.00000 -0.00138 -0.00135 0.99702 D15 3.04942 0.00106 0.00000 0.00224 0.00220 3.05162 D16 3.11574 -0.00024 0.00000 -0.00729 -0.00734 3.10840 D17 -1.04592 0.00014 0.00000 0.00445 0.00452 -1.04140 D18 1.00513 0.00094 0.00000 0.00807 0.00807 1.01320 D19 0.97987 -0.00149 0.00000 -0.02642 -0.02641 0.95345 D20 -1.13107 -0.00199 0.00000 -0.03218 -0.03206 -1.16314 D21 3.10218 -0.00069 0.00000 -0.01147 -0.01142 3.09076 D22 -1.08547 0.00038 0.00000 -0.00145 -0.00153 -1.08700 D23 3.08678 -0.00012 0.00000 -0.00720 -0.00718 3.07959 D24 1.03684 0.00118 0.00000 0.01350 0.01346 1.05031 D25 3.13260 0.00036 0.00000 -0.00121 -0.00126 3.13135 D26 1.02167 -0.00014 0.00000 -0.00697 -0.00691 1.01476 D27 -1.02827 0.00116 0.00000 0.01374 0.01374 -1.01453 D28 -3.11344 -0.00032 0.00000 0.00254 0.00257 -3.11087 D29 -1.02444 0.00022 0.00000 0.01088 0.01092 -1.01352 D30 1.07263 -0.00005 0.00000 0.00668 0.00671 1.07934 D31 1.02366 -0.00027 0.00000 -0.01114 -0.01118 1.01248 D32 3.11266 0.00028 0.00000 -0.00281 -0.00283 3.10983 D33 -1.07346 0.00000 0.00000 -0.00700 -0.00703 -1.08050 D34 -1.04488 -0.00022 0.00000 -0.00398 -0.00399 -1.04888 D35 1.04412 0.00032 0.00000 0.00435 0.00436 1.04848 D36 3.14118 0.00005 0.00000 0.00016 0.00015 3.14133 D37 -0.98677 0.00078 0.00000 0.01611 0.01625 -0.97052 D38 1.12265 -0.00028 0.00000 0.00351 0.00357 1.12622 D39 -3.10908 0.00067 0.00000 0.00917 0.00920 -3.09988 D40 1.12625 0.00046 0.00000 0.01361 0.01372 1.13997 D41 -3.04752 -0.00059 0.00000 0.00101 0.00105 -3.04648 D42 -0.99607 0.00036 0.00000 0.00667 0.00667 -0.98939 D43 -3.11319 0.00004 0.00000 0.00273 0.00278 -3.11041 D44 -1.00377 -0.00102 0.00000 -0.00987 -0.00990 -1.01367 D45 1.04769 -0.00007 0.00000 -0.00422 -0.00427 1.04342 D46 0.98760 -0.00302 0.00000 -0.03197 -0.03185 0.95574 D47 -1.13515 0.00099 0.00000 0.02211 0.02215 -1.11299 D48 3.09915 0.00158 0.00000 0.00967 0.00948 3.10863 D49 -1.12139 -0.00348 0.00000 -0.03554 -0.03530 -1.15670 D50 3.03905 0.00052 0.00000 0.01854 0.01870 3.05775 D51 0.99016 0.00112 0.00000 0.00610 0.00603 0.99619 D52 3.11033 -0.00204 0.00000 -0.01469 -0.01463 3.09570 D53 0.98759 0.00196 0.00000 0.03939 0.03938 1.02697 D54 -1.06130 0.00256 0.00000 0.02695 0.02670 -1.03460 D55 -0.98943 0.00125 0.00000 0.02810 0.02810 -0.96132 D56 -3.11259 -0.00002 0.00000 0.00954 0.00955 -3.10304 D57 1.11844 0.00161 0.00000 0.03295 0.03272 1.15116 D58 1.13544 -0.00190 0.00000 -0.03048 -0.03018 1.10526 D59 -0.98772 -0.00317 0.00000 -0.04904 -0.04873 -1.03646 D60 -3.03988 -0.00154 0.00000 -0.02563 -0.02556 -3.06543 D61 -3.09888 0.00290 0.00000 0.02714 0.02704 -3.07184 D62 1.06114 0.00164 0.00000 0.00858 0.00848 1.06963 D63 -0.99101 0.00327 0.00000 0.03199 0.03166 -0.95935 D64 3.02772 -0.00086 0.00000 -0.00448 -0.00456 3.02316 D65 -1.13025 0.00001 0.00000 0.00826 0.00738 -1.12287 D66 0.94755 0.00162 0.00000 0.02553 0.02649 0.97404 Item Value Threshold Converged? Maximum Force 0.023805 0.000450 NO RMS Force 0.005011 0.000300 NO Maximum Displacement 0.138849 0.001800 NO RMS Displacement 0.027432 0.001200 NO Predicted change in Energy=-5.577862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012531 -0.004413 0.006341 2 6 0 -0.009259 -0.018047 1.540492 3 6 0 1.434503 0.005729 2.061255 4 6 0 2.242035 1.183840 1.498078 5 6 0 2.230572 1.188858 -0.023607 6 6 0 0.794533 1.174900 -0.555811 7 1 0 0.810001 1.138946 -1.651563 8 1 0 0.317153 2.120128 -0.273018 9 1 0 2.737599 0.276594 -0.372574 10 8 0 2.964099 2.337192 -0.470735 11 1 0 3.057723 2.298401 -1.428412 12 1 0 1.815521 2.130679 1.849881 13 1 0 3.276479 1.146623 1.855625 14 1 0 1.924739 -0.936521 1.784804 15 1 0 1.435545 0.048300 3.155345 16 1 0 -0.500537 0.903560 1.882196 17 6 0 -0.795989 -1.206415 2.100085 18 1 0 -0.815630 -1.192667 3.194253 19 1 0 -1.832890 -1.199030 1.750139 20 1 0 -0.346344 -2.154562 1.787502 21 1 0 0.417290 -0.946972 -0.356604 22 1 0 -1.042209 0.032352 -0.365370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534215 0.000000 3 C 2.513302 1.534995 0.000000 4 C 2.953015 2.552382 1.535325 0.000000 5 C 2.540926 2.986615 2.525900 1.521737 0.000000 6 C 1.535626 2.542379 2.936930 2.512728 1.531549 7 H 2.175425 3.492712 3.931819 3.460199 2.161193 8 H 2.168042 2.822614 3.341853 2.778234 2.142578 9 H 2.790297 3.360337 2.773977 2.137292 1.100490 10 O 3.817204 4.293372 3.766478 2.393287 1.434105 11 H 4.097308 4.856614 4.479840 3.236038 1.971990 12 H 3.361404 2.835942 2.169163 1.096441 2.137581 13 H 3.944911 3.500263 2.176418 1.095125 2.151097 14 H 2.790121 2.154909 1.097539 2.163058 2.807333 15 H 3.466400 2.167859 1.094918 2.164812 3.469679 16 H 2.140420 1.098852 2.140687 2.783487 3.342519 17 C 2.538184 1.531113 2.538877 3.912202 4.405391 18 H 3.495669 2.182863 2.789791 4.227778 5.030470 19 H 2.789560 2.182728 3.496297 4.727220 5.035861 20 H 2.811957 2.177002 2.813044 4.234194 4.593372 21 H 1.097676 2.154952 2.790771 3.363019 2.821462 22 H 1.095334 2.168372 3.467466 3.947736 3.487894 6 7 8 9 10 6 C 0.000000 7 H 1.096451 0.000000 8 H 1.096047 1.762386 0.000000 9 H 2.148496 2.468825 3.044189 0.000000 10 O 2.462758 2.733182 2.663181 2.075331 0.000000 11 H 2.673148 2.538974 2.979504 2.303253 0.963024 12 H 2.782676 3.775542 2.598445 3.037625 2.597525 13 H 3.460618 4.287650 3.773120 2.451981 2.631917 14 H 3.348723 4.166392 4.020207 2.605124 4.109127 15 H 3.931005 4.968620 4.158959 3.767449 4.552358 16 H 2.773934 3.776291 2.606453 3.995322 4.426656 17 C 3.905663 4.706887 4.235161 4.560658 5.771008 18 H 4.718154 5.617920 4.927451 5.244656 6.338643 19 H 4.225671 4.901283 4.442145 5.250975 6.359893 20 H 4.228242 4.900152 4.791549 4.481869 6.019511 21 H 2.164333 2.486402 3.069872 2.623204 4.157522 22 H 2.171475 2.511877 2.493031 3.787697 4.623191 11 12 13 14 15 11 H 0.000000 12 H 3.509759 0.000000 13 H 3.487025 1.761476 0.000000 14 H 4.698206 3.069834 2.484292 0.000000 15 H 5.357728 2.486950 2.506915 1.757147 0.000000 16 H 5.056375 2.621257 3.784922 3.045874 2.469978 17 C 6.291671 4.244854 4.709729 2.752201 2.769048 18 H 6.968462 4.446900 4.899955 3.092212 2.570856 19 H 6.800978 4.940426 5.623065 3.766946 3.770027 20 H 6.462094 4.800088 4.901766 2.577101 3.146224 21 H 4.318924 4.036776 4.177566 2.618805 3.789617 22 H 4.803591 4.180543 4.982518 3.790085 4.305224 16 17 18 19 20 16 H 0.000000 17 C 2.141673 0.000000 18 H 2.492979 1.094431 0.000000 19 H 2.492687 1.094385 1.766444 0.000000 20 H 3.063470 1.094930 1.767603 1.767556 0.000000 21 H 3.046162 2.752214 3.766835 3.092767 2.576548 22 H 2.470621 2.770133 3.771330 2.572325 3.146693 21 22 21 H 0.000000 22 H 1.757638 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715630 -1.261408 0.169720 2 6 0 -1.436352 -0.003613 -0.332601 3 6 0 -0.717802 1.251868 0.180882 4 6 0 0.773902 1.263999 -0.182289 5 6 0 1.478327 0.011636 0.318767 6 6 0 0.776004 -1.248696 -0.194991 7 1 0 1.275318 -2.137213 0.209272 8 1 0 0.892412 -1.283580 -1.284280 9 1 0 1.431772 0.009632 1.418270 10 8 0 2.849736 0.076047 -0.095655 11 1 0 3.334304 -0.654576 0.302844 12 1 0 0.892481 1.314832 -1.271113 13 1 0 1.263777 2.150347 0.234493 14 1 0 -0.826964 1.299349 1.271946 15 1 0 -1.201584 2.148556 -0.220058 16 1 0 -1.370535 0.001564 -1.429467 17 6 0 -2.918833 -0.006818 0.050217 18 1 0 -3.433334 0.877826 -0.337693 19 1 0 -3.431576 -0.888596 -0.346318 20 1 0 -3.041288 -0.012271 1.138264 21 1 0 -0.824307 -1.319430 1.260461 22 1 0 -1.196048 -2.156620 -0.239609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2084682 1.3172736 1.0747699 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.5792071220 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 1.35D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562432/Gau-17829.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 -0.000285 0.000531 0.003389 Ang= -0.39 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6714048. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1481 888. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 1166 379. Error on total polarization charges = 0.01547 SCF Done: E(RB3LYP) = -350.527078978 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 0.000960941 0.000513274 -0.000400755 2 6 -0.001103742 -0.000124393 0.000965234 3 6 0.000697972 0.000567484 0.000459816 4 6 0.001135491 0.000987974 0.001230011 5 6 -0.003094286 -0.005958910 -0.000214896 6 6 0.000280014 0.001323569 -0.001920211 7 1 -0.000213095 -0.000033526 0.000822173 8 1 -0.000227062 0.000035191 -0.000155318 9 1 0.000533888 0.001401929 -0.000492455 10 8 0.000851094 0.001691456 0.002459736 11 1 -0.000807344 -0.000838151 -0.001719360 12 1 -0.000060322 -0.000155751 0.000279215 13 1 -0.000892327 -0.000089411 -0.000153164 14 1 0.000106943 0.000033739 0.000327832 15 1 0.000250412 0.000007002 -0.000579755 16 1 0.000090704 -0.000129522 -0.000123688 17 6 -0.000222847 -0.000240835 0.000338717 18 1 0.000323565 0.000188220 -0.000640370 19 1 0.000709779 0.000211963 -0.000113483 20 1 -0.000033979 0.000160138 0.000029945 21 1 -0.000315723 0.000045654 -0.000175705 22 1 0.001029923 0.000402906 -0.000223518 ------------------------------------------------------------------- Cartesian Forces: Max 0.005958910 RMS 0.001104108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002104793 RMS 0.000509129 Search for a local minimum. Step number 2 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.27D-03 DEPred=-5.58D-03 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 5.0454D-01 7.0155D-01 Trust test= 9.45D-01 RLast= 2.34D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00469 0.00472 0.00577 0.01561 Eigenvalues --- 0.01811 0.01925 0.03557 0.03661 0.03825 Eigenvalues --- 0.04365 0.04469 0.04746 0.04794 0.04927 Eigenvalues --- 0.05392 0.05443 0.05445 0.05675 0.06083 Eigenvalues --- 0.06213 0.07546 0.08114 0.08156 0.08221 Eigenvalues --- 0.08284 0.08706 0.09090 0.12120 0.13382 Eigenvalues --- 0.15461 0.15997 0.16000 0.16000 0.16027 Eigenvalues --- 0.16334 0.18120 0.20408 0.27054 0.27385 Eigenvalues --- 0.27667 0.28429 0.28768 0.28841 0.28928 Eigenvalues --- 0.31074 0.31778 0.31794 0.31932 0.31938 Eigenvalues --- 0.31945 0.31987 0.32001 0.32010 0.32101 Eigenvalues --- 0.32136 0.32142 0.32309 0.43840 0.58699 RFO step: Lambda=-2.53570007D-04 EMin= 2.73023574D-03 Quartic linear search produced a step of -0.00935. Iteration 1 RMS(Cart)= 0.00896238 RMS(Int)= 0.00005177 Iteration 2 RMS(Cart)= 0.00006171 RMS(Int)= 0.00001881 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89925 0.00110 0.00008 0.00408 0.00415 2.90339 R2 2.90191 -0.00136 -0.00000 -0.00489 -0.00489 2.89702 R3 2.07431 -0.00010 0.00032 -0.00150 -0.00119 2.07312 R4 2.06988 -0.00088 0.00037 -0.00411 -0.00374 2.06615 R5 2.90072 0.00038 0.00007 0.00234 0.00238 2.90310 R6 2.07653 -0.00019 0.00034 -0.00185 -0.00151 2.07502 R7 2.89338 -0.00079 0.00011 -0.00311 -0.00301 2.89038 R8 2.90134 -0.00125 0.00001 -0.00408 -0.00407 2.89727 R9 2.07405 -0.00006 0.00032 -0.00139 -0.00107 2.07298 R10 2.06910 -0.00058 0.00038 -0.00320 -0.00282 2.06627 R11 2.87567 0.00092 0.00024 0.00168 0.00194 2.87761 R12 2.07197 -0.00002 0.00034 -0.00134 -0.00100 2.07098 R13 2.06949 -0.00089 0.00038 -0.00416 -0.00379 2.06570 R14 2.89421 -0.00106 0.00007 -0.00515 -0.00506 2.88915 R15 2.07963 -0.00076 0.00031 -0.00353 -0.00322 2.07640 R16 2.71007 0.00048 -0.00043 0.00267 0.00224 2.71230 R17 2.07199 -0.00082 0.00035 -0.00387 -0.00351 2.06848 R18 2.07123 0.00009 0.00035 -0.00103 -0.00068 2.07055 R19 1.81985 0.00166 -0.00037 0.00414 0.00377 1.82362 R20 2.06817 -0.00064 0.00035 -0.00330 -0.00294 2.06523 R21 2.06809 -0.00064 0.00035 -0.00327 -0.00292 2.06517 R22 2.06912 -0.00016 0.00034 -0.00175 -0.00141 2.06771 A1 1.95170 0.00049 -0.00010 0.00494 0.00483 1.95653 A2 1.89882 -0.00013 0.00012 0.00167 0.00179 1.90060 A3 1.91947 0.00032 -0.00000 0.00191 0.00193 1.92139 A4 1.90986 0.00005 -0.00002 0.00108 0.00104 1.91090 A5 1.92202 -0.00076 -0.00009 -0.00754 -0.00762 1.91440 A6 1.85951 0.00002 0.00010 -0.00231 -0.00222 1.85729 A7 1.91890 0.00007 0.00006 0.00381 0.00384 1.92274 A8 1.87816 -0.00010 0.00011 -0.00139 -0.00127 1.87689 A9 1.95117 0.00009 -0.00014 -0.00085 -0.00098 1.95019 A10 1.87761 0.00010 0.00012 -0.00047 -0.00036 1.87725 A11 1.95122 -0.00028 -0.00014 -0.00243 -0.00254 1.94868 A12 1.88344 0.00013 0.00001 0.00130 0.00130 1.88474 A13 1.96292 -0.00039 -0.00019 0.00040 0.00018 1.96309 A14 1.89797 0.00005 0.00012 0.00128 0.00141 1.89938 A15 1.91825 0.00044 0.00001 0.00179 0.00182 1.92006 A16 1.90863 0.00007 -0.00001 0.00016 0.00016 1.90879 A17 1.91368 0.00001 -0.00001 -0.00135 -0.00135 1.91233 A18 1.85943 -0.00017 0.00010 -0.00242 -0.00233 1.85710 A19 1.94483 -0.00065 -0.00012 -0.00206 -0.00216 1.94267 A20 1.91808 0.00019 -0.00006 -0.00146 -0.00153 1.91655 A21 1.92942 -0.00010 -0.00010 -0.00041 -0.00051 1.92891 A22 1.89133 0.00022 0.00019 0.00197 0.00215 1.89348 A23 1.91103 0.00047 0.00007 0.00181 0.00187 1.91290 A24 1.86715 -0.00010 0.00004 0.00030 0.00034 1.86749 A25 1.93319 0.00131 0.00002 0.00575 0.00571 1.93890 A26 1.88692 0.00022 0.00031 0.01030 0.01052 1.89744 A27 1.88658 -0.00072 0.00021 -0.00945 -0.00923 1.87734 A28 1.89046 0.00026 0.00024 0.00732 0.00745 1.89792 A29 1.95902 -0.00103 -0.00043 -0.00804 -0.00847 1.95055 A30 1.90631 -0.00001 -0.00034 -0.00533 -0.00561 1.90070 A31 1.95258 -0.00130 -0.00020 -0.00890 -0.00909 1.94349 A32 1.92631 0.00032 -0.00006 0.00056 0.00050 1.92681 A33 1.91658 0.00024 -0.00007 0.00193 0.00187 1.91846 A34 1.91170 0.00056 0.00005 0.00305 0.00309 1.91479 A35 1.88690 0.00049 0.00025 0.00336 0.00361 1.89051 A36 1.86740 -0.00026 0.00003 0.00048 0.00051 1.86791 A37 1.90448 -0.00210 -0.00027 -0.01200 -0.01227 1.89221 A38 1.94428 -0.00037 -0.00004 -0.00204 -0.00208 1.94220 A39 1.94414 -0.00042 -0.00004 -0.00241 -0.00244 1.94170 A40 1.93558 0.00008 0.00006 0.00007 0.00012 1.93571 A41 1.87822 0.00046 -0.00002 0.00325 0.00323 1.88144 A42 1.87933 0.00014 0.00002 0.00069 0.00070 1.88003 A43 1.87931 0.00016 0.00002 0.00071 0.00073 1.88005 D1 -0.94826 -0.00037 -0.00031 0.00686 0.00657 -0.94169 D2 1.09185 -0.00026 -0.00007 0.00757 0.00750 1.09935 D3 -3.12619 -0.00011 -0.00007 0.00780 0.00774 -3.11845 D4 1.16325 -0.00008 -0.00031 0.01249 0.01219 1.17544 D5 -3.07983 0.00003 -0.00008 0.01319 0.01312 -3.06671 D6 -1.01468 0.00018 -0.00008 0.01343 0.01335 -1.00132 D7 -3.08940 0.00004 -0.00013 0.01175 0.01163 -3.07777 D8 -1.04929 0.00015 0.00011 0.01245 0.01255 -1.03673 D9 1.01586 0.00030 0.00011 0.01268 0.01279 1.02865 D10 0.96872 -0.00009 0.00020 -0.00025 -0.00005 0.96867 D11 3.10211 -0.00004 0.00009 -0.00211 -0.00201 3.10010 D12 -1.12648 -0.00002 0.00005 -0.00001 0.00005 -1.12643 D13 -1.13637 -0.00027 0.00012 -0.00628 -0.00615 -1.14252 D14 0.99702 -0.00023 0.00001 -0.00813 -0.00812 0.98891 D15 3.05162 -0.00021 -0.00002 -0.00603 -0.00605 3.04556 D16 3.10840 0.00012 0.00007 0.00026 0.00032 3.10872 D17 -1.04140 0.00017 -0.00004 -0.00160 -0.00164 -1.04304 D18 1.01320 0.00019 -0.00008 0.00051 0.00042 1.01362 D19 0.95345 -0.00012 0.00025 -0.01387 -0.01362 0.93983 D20 -1.16314 0.00000 0.00030 -0.01521 -0.01491 -1.17805 D21 3.09076 -0.00006 0.00011 -0.01403 -0.01393 3.07684 D22 -1.08700 -0.00010 0.00001 -0.01400 -0.01398 -1.10098 D23 3.07959 0.00003 0.00007 -0.01534 -0.01527 3.06433 D24 1.05031 -0.00004 -0.00013 -0.01416 -0.01428 1.03602 D25 3.13135 -0.00017 0.00001 -0.01390 -0.01389 3.11746 D26 1.01476 -0.00004 0.00006 -0.01524 -0.01517 0.99958 D27 -1.01453 -0.00011 -0.00013 -0.01406 -0.01419 -1.02872 D28 -3.11087 -0.00004 -0.00002 0.00173 0.00169 -3.10918 D29 -1.01352 0.00000 -0.00010 0.00283 0.00272 -1.01080 D30 1.07934 -0.00002 -0.00006 0.00218 0.00210 1.08144 D31 1.01248 0.00002 0.00010 -0.00082 -0.00071 1.01177 D32 3.10983 0.00006 0.00003 0.00029 0.00032 3.11015 D33 -1.08050 0.00003 0.00007 -0.00037 -0.00029 -1.08079 D34 -1.04888 -0.00003 0.00004 0.00035 0.00039 -1.04848 D35 1.04848 0.00001 -0.00004 0.00146 0.00142 1.04990 D36 3.14133 -0.00001 -0.00000 0.00080 0.00080 -3.14105 D37 -0.97052 0.00033 -0.00015 0.00828 0.00813 -0.96239 D38 1.12622 0.00032 -0.00003 0.00845 0.00842 1.13464 D39 -3.09988 0.00025 -0.00009 0.00767 0.00758 -3.09230 D40 1.13997 0.00019 -0.00013 0.01027 0.01014 1.15011 D41 -3.04648 0.00017 -0.00001 0.01044 0.01043 -3.03605 D42 -0.98939 0.00011 -0.00006 0.00966 0.00959 -0.97980 D43 -3.11041 0.00003 -0.00003 0.00667 0.00665 -3.10376 D44 -1.01367 0.00001 0.00009 0.00684 0.00694 -1.00673 D45 1.04342 -0.00005 0.00004 0.00606 0.00611 1.04952 D46 0.95574 0.00093 0.00030 0.00868 0.00901 0.96475 D47 -1.11299 -0.00028 -0.00021 -0.00982 -0.01006 -1.12305 D48 3.10863 0.00000 -0.00009 -0.00397 -0.00405 3.10458 D49 -1.15670 0.00096 0.00033 0.01048 0.01084 -1.14586 D50 3.05775 -0.00025 -0.00017 -0.00802 -0.00823 3.04953 D51 0.99619 0.00003 -0.00006 -0.00217 -0.00222 0.99397 D52 3.09570 0.00069 0.00014 0.00804 0.00820 3.10391 D53 1.02697 -0.00052 -0.00037 -0.01046 -0.01086 1.01610 D54 -1.03460 -0.00024 -0.00025 -0.00461 -0.00485 -1.03945 D55 -0.96132 -0.00054 -0.00026 -0.00914 -0.00943 -0.97075 D56 -3.10304 -0.00046 -0.00009 -0.00595 -0.00606 -3.10910 D57 1.15116 -0.00073 -0.00031 -0.01004 -0.01037 1.14079 D58 1.10526 0.00065 0.00028 0.01121 0.01151 1.11677 D59 -1.03646 0.00073 0.00046 0.01439 0.01487 -1.02158 D60 -3.06543 0.00046 0.00024 0.01030 0.01056 -3.05487 D61 -3.07184 0.00017 -0.00025 0.00443 0.00417 -3.06767 D62 1.06963 0.00025 -0.00008 0.00761 0.00754 1.07716 D63 -0.95935 -0.00002 -0.00030 0.00352 0.00322 -0.95613 D64 3.02316 0.00005 0.00004 0.01924 0.01925 3.04241 D65 -1.12287 0.00053 -0.00007 0.01474 0.01472 -1.10815 D66 0.97404 0.00019 -0.00025 0.01519 0.01493 0.98897 Item Value Threshold Converged? Maximum Force 0.002105 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.039657 0.001800 NO RMS Displacement 0.008965 0.001200 NO Predicted change in Energy=-1.287566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012341 0.002689 0.005786 2 6 0 -0.009478 -0.016418 1.542073 3 6 0 1.433196 0.011103 2.069346 4 6 0 2.243162 1.181691 1.499886 5 6 0 2.227162 1.176717 -0.022785 6 6 0 0.795007 1.177682 -0.557937 7 1 0 0.809640 1.140585 -1.651802 8 1 0 0.322443 2.124987 -0.275401 9 1 0 2.736098 0.269905 -0.377757 10 8 0 2.962066 2.326618 -0.467415 11 1 0 3.036738 2.287695 -1.428753 12 1 0 1.820151 2.130564 1.848779 13 1 0 3.275929 1.142098 1.855891 14 1 0 1.924545 -0.933564 1.805664 15 1 0 1.431477 0.063940 3.161492 16 1 0 -0.505185 0.901282 1.885322 17 6 0 -0.789802 -1.209976 2.095204 18 1 0 -0.810635 -1.198285 3.187816 19 1 0 -1.823745 -1.205617 1.741309 20 1 0 -0.334231 -2.153859 1.780917 21 1 0 0.409262 -0.940953 -0.362053 22 1 0 -1.039056 0.048591 -0.367283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536409 0.000000 3 C 2.519509 1.536256 0.000000 4 C 2.951217 2.551790 1.533168 0.000000 5 C 2.528741 2.979079 2.523103 1.522763 0.000000 6 C 1.533037 2.546195 2.944623 2.516308 1.528874 7 H 2.172109 3.494345 3.938463 3.462631 2.159716 8 H 2.166863 2.828250 3.346657 2.780399 2.142658 9 H 2.787907 3.362427 2.784393 2.144734 1.098785 10 O 3.804164 4.284616 3.759549 2.387039 1.435289 11 H 4.071368 4.838819 4.471120 3.229541 1.966324 12 H 3.358944 2.837453 2.165756 1.095913 2.139681 13 H 3.941302 3.497791 2.172643 1.093121 2.151867 14 H 2.804935 2.156637 1.096972 2.160861 2.808574 15 H 3.470856 2.169176 1.093425 2.160817 3.465689 16 H 2.140800 1.098052 2.140935 2.789373 3.344018 17 C 2.537848 1.529523 2.536419 3.908113 4.391384 18 H 3.493555 2.178791 2.783590 4.223633 5.017649 19 H 2.784462 2.178406 3.492231 4.721997 5.019700 20 H 2.811654 2.175124 2.809635 4.224669 4.572396 21 H 1.097048 2.157731 2.804737 3.366842 2.811474 22 H 1.093357 2.170229 3.471396 3.942486 3.472683 6 7 8 9 10 6 C 0.000000 7 H 1.094592 0.000000 8 H 1.095687 1.760933 0.000000 9 H 2.150431 2.468302 3.045904 0.000000 10 O 2.454464 2.728074 2.654267 2.071031 0.000000 11 H 2.648737 2.515070 2.953657 2.294876 0.965019 12 H 2.784095 3.775614 2.599097 3.042775 2.589819 13 H 3.461619 4.287947 3.772474 2.457910 2.626661 14 H 3.364494 4.183202 4.031414 2.621886 4.107570 15 H 3.934420 4.971282 4.158137 3.777663 4.542178 16 H 2.781440 3.781174 2.617469 4.003259 4.425922 17 C 3.905341 4.703552 4.240146 4.553850 5.757693 18 H 4.717411 5.614045 4.931721 5.239104 6.326052 19 H 4.221908 4.894137 4.445915 5.240207 6.345008 20 H 4.224284 4.893399 4.792513 4.467820 5.999603 21 H 2.162356 2.481240 3.068392 2.623087 4.147883 22 H 2.162170 2.502022 2.484661 3.781649 4.605259 11 12 13 14 15 11 H 0.000000 12 H 3.499570 0.000000 13 H 3.486902 1.759661 0.000000 14 H 4.698397 3.066209 2.477324 0.000000 15 H 5.347176 2.478954 2.503801 1.753967 0.000000 16 H 5.044844 2.630524 3.788889 3.045750 2.465849 17 C 6.268523 4.246385 4.703158 2.743705 2.773790 18 H 6.947449 4.449190 4.894019 3.075976 2.573125 19 H 6.773242 4.941622 5.615298 3.758701 3.771626 20 H 6.433724 4.796065 4.888988 2.567450 3.153148 21 H 4.297167 4.038886 4.180449 2.644832 3.803958 22 H 4.769947 4.173800 4.975676 3.803847 4.307670 16 17 18 19 20 16 H 0.000000 17 C 2.140670 0.000000 18 H 2.489573 1.092873 0.000000 19 H 2.489651 1.092840 1.766020 0.000000 20 H 3.061701 1.094183 1.766196 1.766178 0.000000 21 H 3.046430 2.747406 3.762437 3.079041 2.572205 22 H 2.467049 2.776682 3.774335 2.575837 3.156315 21 22 21 H 0.000000 22 H 1.754095 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708439 -1.263100 0.163939 2 6 0 -1.435347 -0.004707 -0.334661 3 6 0 -0.719546 1.256369 0.172682 4 6 0 0.772046 1.266387 -0.181801 5 6 0 1.469694 0.011370 0.325179 6 6 0 0.781372 -1.249856 -0.197296 7 1 0 1.279784 -2.136714 0.206684 8 1 0 0.901844 -1.282106 -1.285862 9 1 0 1.430923 0.005621 1.423265 10 8 0 2.841509 0.080179 -0.091285 11 1 0 3.316303 -0.663749 0.299102 12 1 0 0.894943 1.316931 -1.269628 13 1 0 1.259297 2.151082 0.236309 14 1 0 -0.834943 1.314868 1.261998 15 1 0 -1.199348 2.149384 -0.237066 16 1 0 -1.375969 -0.000849 -1.431099 17 6 0 -2.913515 -0.011242 0.058301 18 1 0 -3.430483 0.870804 -0.327847 19 1 0 -3.423432 -0.895196 -0.332735 20 1 0 -3.028267 -0.014710 1.146444 21 1 0 -0.820306 -1.329908 1.253221 22 1 0 -1.180009 -2.158222 -0.250560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1944218 1.3233444 1.0779006 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.8714622610 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 1.34D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562432/Gau-17829.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000023 0.000099 -0.000703 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6651363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1468. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1474 887. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1468. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1467 134. Error on total polarization charges = 0.01543 SCF Done: E(RB3LYP) = -350.527200914 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0046 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 0.000231848 0.000020375 0.000177796 2 6 -0.000000080 0.000057044 -0.000008207 3 6 0.000133341 0.000088129 -0.000286844 4 6 -0.000308610 -0.000258598 0.000017178 5 6 -0.001687825 -0.001110655 0.000659123 6 6 0.000622789 -0.000000252 0.000246464 7 1 -0.000050957 -0.000118360 -0.000292587 8 1 -0.000051491 0.000172502 0.000076112 9 1 0.000244156 0.000097858 0.000053212 10 8 0.001710636 0.001309370 -0.000895577 11 1 -0.000306529 0.000232153 0.000067365 12 1 -0.000104013 0.000235284 -0.000139461 13 1 0.000317578 -0.000057067 -0.000031236 14 1 0.000104209 -0.000308788 -0.000029292 15 1 -0.000190393 -0.000069568 0.000412901 16 1 -0.000102766 0.000264263 0.000041758 17 6 0.000004594 0.000007464 -0.000114033 18 1 0.000053064 0.000036839 0.000321589 19 1 -0.000320078 -0.000007377 -0.000135933 20 1 0.000142404 -0.000225898 -0.000099597 21 1 0.000101482 -0.000249259 -0.000084356 22 1 -0.000543361 -0.000115460 0.000043622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001710636 RMS 0.000434091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002211062 RMS 0.000234548 Search for a local minimum. Step number 3 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.22D-04 DEPred=-1.29D-04 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 8.35D-02 DXNew= 8.4853D-01 2.5063D-01 Trust test= 9.47D-01 RLast= 8.35D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00273 0.00469 0.00472 0.00570 0.01430 Eigenvalues --- 0.01814 0.01931 0.03566 0.03679 0.03829 Eigenvalues --- 0.04476 0.04519 0.04716 0.04747 0.04876 Eigenvalues --- 0.05406 0.05441 0.05457 0.05593 0.06031 Eigenvalues --- 0.06265 0.07587 0.08075 0.08125 0.08242 Eigenvalues --- 0.08407 0.08769 0.09079 0.12165 0.13367 Eigenvalues --- 0.15474 0.15925 0.16000 0.16000 0.16010 Eigenvalues --- 0.16531 0.18069 0.20782 0.26917 0.27345 Eigenvalues --- 0.27673 0.28579 0.28779 0.28842 0.29458 Eigenvalues --- 0.31419 0.31782 0.31893 0.31932 0.31945 Eigenvalues --- 0.31987 0.31988 0.32010 0.32071 0.32106 Eigenvalues --- 0.32142 0.32178 0.32654 0.46028 0.59118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.97537814D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16213 -0.16213 Iteration 1 RMS(Cart)= 0.00253562 RMS(Int)= 0.00001686 Iteration 2 RMS(Cart)= 0.00001625 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90339 -0.00010 0.00067 -0.00065 0.00002 2.90341 R2 2.89702 0.00041 -0.00079 0.00157 0.00078 2.89780 R3 2.07312 0.00028 -0.00019 0.00084 0.00065 2.07376 R4 2.06615 0.00049 -0.00061 0.00158 0.00097 2.06712 R5 2.90310 0.00006 0.00039 -0.00001 0.00037 2.90347 R6 2.07502 0.00028 -0.00024 0.00085 0.00060 2.07562 R7 2.89038 0.00020 -0.00049 0.00079 0.00030 2.89068 R8 2.89727 0.00027 -0.00066 0.00111 0.00045 2.89772 R9 2.07298 0.00032 -0.00017 0.00094 0.00077 2.07375 R10 2.06627 0.00041 -0.00046 0.00129 0.00083 2.06710 R11 2.87761 0.00004 0.00031 0.00011 0.00042 2.87803 R12 2.07098 0.00020 -0.00016 0.00058 0.00042 2.07139 R13 2.06570 0.00029 -0.00061 0.00098 0.00037 2.06607 R14 2.88915 -0.00020 -0.00082 -0.00036 -0.00118 2.88798 R15 2.07640 0.00001 -0.00052 0.00014 -0.00038 2.07602 R16 2.71230 0.00221 0.00036 0.00479 0.00515 2.71745 R17 2.06848 0.00030 -0.00057 0.00099 0.00042 2.06890 R18 2.07055 0.00019 -0.00011 0.00053 0.00042 2.07097 R19 1.82362 -0.00010 0.00061 -0.00027 0.00034 1.82396 R20 2.06523 0.00032 -0.00048 0.00103 0.00055 2.06578 R21 2.06517 0.00035 -0.00047 0.00110 0.00063 2.06580 R22 2.06771 0.00028 -0.00023 0.00084 0.00062 2.06832 A1 1.95653 -0.00003 0.00078 -0.00021 0.00057 1.95709 A2 1.90060 0.00004 0.00029 -0.00022 0.00007 1.90067 A3 1.92139 -0.00019 0.00031 -0.00186 -0.00155 1.91985 A4 1.91090 -0.00001 0.00017 0.00008 0.00024 1.91115 A5 1.91440 0.00019 -0.00124 0.00222 0.00098 1.91539 A6 1.85729 -0.00001 -0.00036 -0.00000 -0.00037 1.85692 A7 1.92274 -0.00001 0.00062 -0.00088 -0.00027 1.92247 A8 1.87689 -0.00000 -0.00021 0.00016 -0.00005 1.87685 A9 1.95019 -0.00005 -0.00016 -0.00059 -0.00075 1.94944 A10 1.87725 0.00000 -0.00006 0.00044 0.00038 1.87763 A11 1.94868 0.00003 -0.00041 0.00020 -0.00021 1.94847 A12 1.88474 0.00004 0.00021 0.00076 0.00097 1.88571 A13 1.96309 -0.00008 0.00003 -0.00040 -0.00038 1.96272 A14 1.89938 0.00003 0.00023 0.00003 0.00026 1.89964 A15 1.92006 -0.00013 0.00029 -0.00173 -0.00143 1.91863 A16 1.90879 0.00004 0.00003 0.00086 0.00089 1.90967 A17 1.91233 0.00017 -0.00022 0.00128 0.00106 1.91339 A18 1.85710 -0.00002 -0.00038 -0.00002 -0.00040 1.85670 A19 1.94267 0.00017 -0.00035 0.00126 0.00091 1.94358 A20 1.91655 0.00006 -0.00025 0.00079 0.00054 1.91709 A21 1.92891 -0.00002 -0.00008 0.00036 0.00028 1.92919 A22 1.89348 -0.00019 0.00035 -0.00206 -0.00172 1.89176 A23 1.91290 -0.00011 0.00030 -0.00115 -0.00085 1.91204 A24 1.86749 0.00008 0.00005 0.00074 0.00079 1.86828 A25 1.93890 -0.00015 0.00093 0.00008 0.00099 1.93990 A26 1.89744 -0.00003 0.00171 -0.00137 0.00032 1.89776 A27 1.87734 0.00015 -0.00150 0.00171 0.00021 1.87755 A28 1.89792 0.00008 0.00121 -0.00031 0.00088 1.89880 A29 1.95055 0.00013 -0.00137 0.00199 0.00062 1.95117 A30 1.90070 -0.00018 -0.00091 -0.00223 -0.00313 1.89756 A31 1.94349 0.00014 -0.00147 0.00113 -0.00035 1.94314 A32 1.92681 -0.00011 0.00008 -0.00106 -0.00098 1.92582 A33 1.91846 -0.00003 0.00030 0.00001 0.00031 1.91877 A34 1.91479 0.00001 0.00050 0.00010 0.00060 1.91540 A35 1.89051 -0.00007 0.00059 -0.00053 0.00006 1.89057 A36 1.86791 0.00005 0.00008 0.00033 0.00041 1.86832 A37 1.89221 0.00008 -0.00199 0.00111 -0.00087 1.89134 A38 1.94220 -0.00007 -0.00034 -0.00034 -0.00067 1.94153 A39 1.94170 0.00002 -0.00040 0.00035 -0.00005 1.94165 A40 1.93571 -0.00005 0.00002 -0.00039 -0.00037 1.93534 A41 1.88144 0.00005 0.00052 0.00033 0.00086 1.88230 A42 1.88003 0.00004 0.00011 0.00003 0.00014 1.88017 A43 1.88005 0.00001 0.00012 0.00003 0.00015 1.88020 D1 -0.94169 0.00001 0.00107 -0.00210 -0.00103 -0.94272 D2 1.09935 0.00001 0.00122 -0.00196 -0.00075 1.09860 D3 -3.11845 0.00003 0.00125 -0.00128 -0.00002 -3.11847 D4 1.17544 0.00002 0.00198 -0.00229 -0.00031 1.17513 D5 -3.06671 0.00001 0.00213 -0.00215 -0.00002 -3.06673 D6 -1.00132 0.00003 0.00217 -0.00146 0.00070 -1.00062 D7 -3.07777 -0.00008 0.00189 -0.00347 -0.00158 -3.07935 D8 -1.03673 -0.00008 0.00204 -0.00333 -0.00129 -1.03803 D9 1.02865 -0.00006 0.00207 -0.00264 -0.00057 1.02808 D10 0.96867 0.00004 -0.00001 -0.00006 -0.00006 0.96861 D11 3.10010 0.00008 -0.00033 0.00011 -0.00022 3.09988 D12 -1.12643 0.00005 0.00001 -0.00013 -0.00012 -1.12655 D13 -1.14252 0.00001 -0.00100 0.00030 -0.00069 -1.14321 D14 0.98891 0.00005 -0.00132 0.00047 -0.00085 0.98806 D15 3.04556 0.00002 -0.00098 0.00023 -0.00075 3.04482 D16 3.10872 -0.00008 0.00005 -0.00101 -0.00096 3.10777 D17 -1.04304 -0.00005 -0.00027 -0.00084 -0.00111 -1.04415 D18 1.01362 -0.00007 0.00007 -0.00108 -0.00101 1.01261 D19 0.93983 -0.00001 -0.00221 0.00210 -0.00011 0.93972 D20 -1.17805 -0.00002 -0.00242 0.00125 -0.00117 -1.17921 D21 3.07684 0.00006 -0.00226 0.00222 -0.00004 3.07680 D22 -1.10098 -0.00001 -0.00227 0.00214 -0.00013 -1.10111 D23 3.06433 -0.00002 -0.00248 0.00129 -0.00119 3.06314 D24 1.03602 0.00006 -0.00232 0.00226 -0.00006 1.03597 D25 3.11746 -0.00007 -0.00225 0.00082 -0.00143 3.11604 D26 0.99958 -0.00008 -0.00246 -0.00003 -0.00249 0.99710 D27 -1.02872 0.00000 -0.00230 0.00094 -0.00136 -1.03008 D28 -3.10918 -0.00003 0.00027 -0.00137 -0.00110 -3.11028 D29 -1.01080 -0.00000 0.00044 -0.00094 -0.00050 -1.01129 D30 1.08144 -0.00000 0.00034 -0.00092 -0.00058 1.08086 D31 1.01177 0.00001 -0.00011 0.00008 -0.00003 1.01174 D32 3.11015 0.00003 0.00005 0.00052 0.00057 3.11072 D33 -1.08079 0.00003 -0.00005 0.00053 0.00049 -1.08031 D34 -1.04848 -0.00004 0.00006 -0.00105 -0.00098 -1.04947 D35 1.04990 -0.00001 0.00023 -0.00061 -0.00038 1.04951 D36 -3.14105 -0.00001 0.00013 -0.00060 -0.00047 -3.14151 D37 -0.96239 -0.00002 0.00132 0.00011 0.00143 -0.96096 D38 1.13464 -0.00011 0.00136 -0.00114 0.00022 1.13486 D39 -3.09230 0.00001 0.00123 0.00047 0.00170 -3.09060 D40 1.15011 -0.00001 0.00164 0.00049 0.00213 1.15224 D41 -3.03605 -0.00010 0.00169 -0.00077 0.00092 -3.03513 D42 -0.97980 0.00003 0.00156 0.00084 0.00240 -0.97740 D43 -3.10376 0.00008 0.00108 0.00168 0.00276 -3.10099 D44 -1.00673 -0.00000 0.00113 0.00043 0.00156 -1.00517 D45 1.04952 0.00012 0.00099 0.00204 0.00303 1.05256 D46 0.96475 -0.00005 0.00146 -0.00317 -0.00171 0.96304 D47 -1.12305 -0.00003 -0.00163 -0.00197 -0.00361 -1.12666 D48 3.10458 0.00012 -0.00066 0.00047 -0.00019 3.10439 D49 -1.14586 -0.00011 0.00176 -0.00358 -0.00182 -1.14768 D50 3.04953 -0.00009 -0.00133 -0.00238 -0.00372 3.04580 D51 0.99397 0.00006 -0.00036 0.00006 -0.00030 0.99367 D52 3.10391 -0.00003 0.00133 -0.00267 -0.00133 3.10257 D53 1.01610 -0.00002 -0.00176 -0.00147 -0.00324 1.01287 D54 -1.03945 0.00013 -0.00079 0.00098 0.00019 -1.03926 D55 -0.97075 0.00010 -0.00153 0.00335 0.00182 -0.96893 D56 -3.10910 0.00013 -0.00098 0.00387 0.00288 -3.10622 D57 1.14079 0.00010 -0.00168 0.00371 0.00203 1.14282 D58 1.11677 0.00002 0.00187 0.00151 0.00338 1.12015 D59 -1.02158 0.00005 0.00241 0.00203 0.00445 -1.01714 D60 -3.05487 0.00002 0.00171 0.00188 0.00359 -3.05128 D61 -3.06767 -0.00008 0.00068 -0.00023 0.00045 -3.06722 D62 1.07716 -0.00005 0.00122 0.00029 0.00151 1.07867 D63 -0.95613 -0.00007 0.00052 0.00014 0.00066 -0.95547 D64 3.04241 0.00020 0.00312 0.01105 0.01416 3.05657 D65 -1.10815 0.00020 0.00239 0.01354 0.01593 -1.09222 D66 0.98897 0.00025 0.00242 0.01293 0.01535 1.00431 Item Value Threshold Converged? Maximum Force 0.002211 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.017146 0.001800 NO RMS Displacement 0.002536 0.001200 NO Predicted change in Energy=-1.489111D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011443 0.002368 0.006324 2 6 0 -0.009659 -0.015879 1.542632 3 6 0 1.433005 0.010440 2.070565 4 6 0 2.244141 1.180125 1.500275 5 6 0 2.227580 1.176277 -0.022617 6 6 0 0.796345 1.177090 -0.558448 7 1 0 0.810981 1.137846 -1.652459 8 1 0 0.323764 2.125051 -0.277274 9 1 0 2.738296 0.271164 -0.378738 10 8 0 2.964983 2.327766 -0.467808 11 1 0 3.027664 2.295245 -1.430419 12 1 0 1.822276 2.130083 1.848296 13 1 0 3.277486 1.139265 1.855057 14 1 0 1.923529 -0.935634 1.808702 15 1 0 1.429311 0.063959 3.163113 16 1 0 -0.505057 0.902672 1.885074 17 6 0 -0.790729 -1.209565 2.094871 18 1 0 -0.811448 -1.197927 3.187777 19 1 0 -1.824720 -1.204822 1.740091 20 1 0 -0.334766 -2.153524 1.780248 21 1 0 0.409841 -0.942060 -0.360880 22 1 0 -1.038977 0.047539 -0.366082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536417 0.000000 3 C 2.519441 1.536452 0.000000 4 C 2.950705 2.551829 1.533406 0.000000 5 C 2.528265 2.979342 2.524269 1.522987 0.000000 6 C 1.533447 2.547028 2.945864 2.516836 1.528251 7 H 2.171924 3.494730 3.939399 3.463448 2.159772 8 H 2.167620 2.829630 3.348782 2.782160 2.142321 9 H 2.789550 3.365310 2.787624 2.145015 1.098582 10 O 3.806756 4.287544 3.763016 2.389570 1.438014 11 H 4.069114 4.837939 4.474389 3.232085 1.968281 12 H 3.358951 2.838057 2.166522 1.096133 2.138769 13 H 3.940482 3.498183 2.173200 1.093316 2.151588 14 H 2.805803 2.157303 1.097380 2.162025 2.811822 15 H 3.470573 2.168633 1.093864 2.162130 3.467472 16 H 2.141005 1.098372 2.141627 2.789828 3.343867 17 C 2.537341 1.529682 2.536533 3.908273 4.391604 18 H 3.493187 2.178670 2.783143 4.223673 5.017884 19 H 2.784103 2.178766 3.492685 4.722405 5.019752 20 H 2.810554 2.175243 2.809277 4.224022 4.572036 21 H 1.097389 2.158043 2.804648 3.366337 2.811752 22 H 1.093871 2.169494 3.471213 3.942703 3.473099 6 7 8 9 10 6 C 0.000000 7 H 1.094812 0.000000 8 H 1.095911 1.761559 0.000000 9 H 2.150389 2.467397 3.045843 0.000000 10 O 2.456677 2.731123 2.655831 2.070974 0.000000 11 H 2.643746 2.510490 2.944451 2.299276 0.965198 12 H 2.784447 3.776577 2.600694 3.042097 2.590212 13 H 3.461574 4.287926 3.774001 2.456453 2.627907 14 H 3.367127 4.185298 4.034642 2.627756 4.113016 15 H 3.935699 4.972454 4.160120 3.781677 4.546064 16 H 2.782041 3.781719 2.618568 4.005369 4.428106 17 C 3.905769 4.703009 4.241324 4.556898 5.760678 18 H 4.718040 5.613910 4.933301 5.242036 6.328921 19 H 4.222176 4.893302 4.446773 5.243004 6.347854 20 H 4.223967 4.891761 4.793043 4.470352 6.002005 21 H 2.163150 2.480947 3.069457 2.625631 4.151138 22 H 2.163631 2.503175 2.486163 3.783909 4.608849 11 12 13 14 15 11 H 0.000000 12 H 3.497172 0.000000 13 H 3.491855 1.760512 0.000000 14 H 4.706336 3.067643 2.478013 0.000000 15 H 5.351066 2.480329 2.506600 1.754384 0.000000 16 H 5.041019 2.631419 3.790053 3.046839 2.465482 17 C 6.268293 4.247569 4.703710 2.743015 2.773370 18 H 6.947573 4.450433 4.894689 3.074206 2.571763 19 H 6.771133 4.943063 5.616089 3.758529 3.771407 20 H 6.434739 4.796535 4.888396 2.565924 3.153016 21 H 4.298495 4.038997 4.179196 2.645446 3.803935 22 H 4.766820 4.174593 4.975658 3.804308 4.306731 16 17 18 19 20 16 H 0.000000 17 C 2.141768 0.000000 18 H 2.490668 1.093164 0.000000 19 H 2.490795 1.093174 1.767077 0.000000 20 H 3.062731 1.094509 1.766785 1.766809 0.000000 21 H 3.047029 2.746569 3.761646 3.078374 2.570314 22 H 2.466582 2.774568 3.772647 2.573278 3.153938 21 22 21 H 0.000000 22 H 1.754539 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708550 -1.262489 0.164354 2 6 0 -1.435675 -0.004695 -0.335465 3 6 0 -0.720789 1.256910 0.172448 4 6 0 0.771379 1.266829 -0.180640 5 6 0 1.469441 0.011323 0.325230 6 6 0 0.781835 -1.249937 -0.196279 7 1 0 1.279056 -2.136925 0.209477 8 1 0 0.903186 -1.283381 -1.284937 9 1 0 1.433517 0.005747 1.423210 10 8 0 2.844050 0.081042 -0.091273 11 1 0 3.315395 -0.670761 0.288510 12 1 0 0.895947 1.317251 -1.268505 13 1 0 1.258915 2.150852 0.239065 14 1 0 -0.838275 1.316486 1.261892 15 1 0 -1.201683 2.149116 -0.238950 16 1 0 -1.375347 -0.001386 -1.432174 17 6 0 -2.913944 -0.012304 0.057714 18 1 0 -3.431017 0.870043 -0.328428 19 1 0 -3.423335 -0.897011 -0.333238 20 1 0 -3.028194 -0.015746 1.146238 21 1 0 -0.821259 -1.328893 1.253919 22 1 0 -1.181488 -2.157554 -0.250064 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1936567 1.3223186 1.0771385 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.7534962117 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 1.35D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562432/Gau-17829.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000032 0.000036 -0.000072 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6642432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1477. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1251 521. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1477. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1477 178. Error on total polarization charges = 0.01543 SCF Done: E(RB3LYP) = -350.527222401 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0046 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 -0.000050048 -0.000050120 0.000082036 2 6 0.000135326 0.000013152 -0.000142307 3 6 0.000020417 0.000009765 -0.000132558 4 6 -0.000186161 0.000033660 -0.000115627 5 6 -0.000679649 -0.000491862 0.000224767 6 6 0.000324287 0.000038709 0.000163123 7 1 -0.000022216 -0.000040068 -0.000149137 8 1 -0.000043868 0.000021677 0.000030550 9 1 0.000133866 -0.000068514 0.000067436 10 8 0.000805258 0.000431037 -0.000421083 11 1 -0.000288474 0.000148702 0.000232879 12 1 -0.000027956 0.000057624 -0.000017944 13 1 0.000153679 -0.000006052 0.000011539 14 1 -0.000000628 -0.000038778 -0.000041216 15 1 -0.000021006 0.000012638 0.000136458 16 1 -0.000018489 0.000050521 0.000028826 17 6 -0.000001712 0.000025133 -0.000038153 18 1 -0.000026660 -0.000017622 0.000129198 19 1 -0.000118781 -0.000017721 -0.000009215 20 1 0.000037102 -0.000046102 -0.000027641 21 1 0.000060094 -0.000033710 -0.000009447 22 1 -0.000184383 -0.000032069 -0.000002484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805258 RMS 0.000189261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000788033 RMS 0.000089963 Search for a local minimum. Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.15D-05 DEPred=-1.49D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 8.4853D-01 9.1354D-02 Trust test= 1.44D+00 RLast= 3.05D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00273 0.00470 0.00473 0.00570 0.00775 Eigenvalues --- 0.01820 0.01931 0.03603 0.03681 0.03840 Eigenvalues --- 0.04473 0.04557 0.04745 0.04824 0.04906 Eigenvalues --- 0.05414 0.05448 0.05463 0.05630 0.06052 Eigenvalues --- 0.06267 0.07593 0.08036 0.08130 0.08247 Eigenvalues --- 0.08445 0.08786 0.09094 0.12260 0.13410 Eigenvalues --- 0.15459 0.15920 0.16000 0.16005 0.16124 Eigenvalues --- 0.16517 0.18354 0.20785 0.26821 0.27370 Eigenvalues --- 0.27692 0.28585 0.28755 0.29101 0.29503 Eigenvalues --- 0.31444 0.31789 0.31880 0.31932 0.31945 Eigenvalues --- 0.31972 0.31987 0.32009 0.32067 0.32122 Eigenvalues --- 0.32140 0.32170 0.32857 0.41406 0.59308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.06747756D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.49621 -1.50940 0.01320 Iteration 1 RMS(Cart)= 0.00377392 RMS(Int)= 0.00005234 Iteration 2 RMS(Cart)= 0.00005124 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90341 -0.00009 -0.00003 -0.00005 -0.00009 2.90332 R2 2.89780 0.00014 0.00122 -0.00052 0.00071 2.89850 R3 2.07376 0.00006 0.00098 -0.00067 0.00031 2.07407 R4 2.06712 0.00017 0.00150 -0.00072 0.00078 2.06790 R5 2.90347 -0.00000 0.00052 -0.00027 0.00025 2.90373 R6 2.07562 0.00006 0.00092 -0.00065 0.00027 2.07590 R7 2.89068 0.00012 0.00049 0.00000 0.00049 2.89117 R8 2.89772 0.00003 0.00072 -0.00095 -0.00023 2.89749 R9 2.07375 0.00004 0.00117 -0.00088 0.00029 2.07403 R10 2.06710 0.00014 0.00128 -0.00065 0.00063 2.06774 R11 2.87803 -0.00013 0.00061 -0.00117 -0.00056 2.87747 R12 2.07139 0.00006 0.00064 -0.00039 0.00025 2.07164 R13 2.06607 0.00015 0.00060 -0.00016 0.00044 2.06651 R14 2.88798 -0.00010 -0.00170 0.00016 -0.00153 2.88644 R15 2.07602 0.00010 -0.00053 0.00051 -0.00003 2.07599 R16 2.71745 0.00079 0.00768 -0.00231 0.00537 2.72282 R17 2.06890 0.00015 0.00067 -0.00017 0.00050 2.06940 R18 2.07097 0.00005 0.00064 -0.00042 0.00023 2.07120 R19 1.82396 -0.00026 0.00046 -0.00060 -0.00015 1.82381 R20 2.06578 0.00013 0.00086 -0.00038 0.00048 2.06626 R21 2.06580 0.00012 0.00098 -0.00055 0.00043 2.06623 R22 2.06832 0.00006 0.00094 -0.00063 0.00031 2.06863 A1 1.95709 -0.00006 0.00078 -0.00074 0.00005 1.95714 A2 1.90067 0.00002 0.00008 -0.00016 -0.00008 1.90059 A3 1.91985 -0.00003 -0.00234 0.00170 -0.00064 1.91920 A4 1.91115 -0.00001 0.00035 -0.00071 -0.00036 1.91079 A5 1.91539 0.00008 0.00157 -0.00059 0.00098 1.91637 A6 1.85692 -0.00000 -0.00052 0.00056 0.00004 1.85696 A7 1.92247 -0.00001 -0.00045 0.00051 0.00006 1.92253 A8 1.87685 0.00002 -0.00005 -0.00003 -0.00008 1.87676 A9 1.94944 -0.00002 -0.00111 0.00090 -0.00021 1.94923 A10 1.87763 -0.00001 0.00058 -0.00083 -0.00025 1.87738 A11 1.94847 0.00003 -0.00028 0.00054 0.00026 1.94873 A12 1.88571 -0.00001 0.00143 -0.00122 0.00022 1.88593 A13 1.96272 0.00002 -0.00057 0.00009 -0.00047 1.96224 A14 1.89964 -0.00002 0.00037 -0.00042 -0.00004 1.89960 A15 1.91863 -0.00002 -0.00217 0.00170 -0.00047 1.91816 A16 1.90967 0.00001 0.00133 -0.00080 0.00053 1.91020 A17 1.91339 -0.00000 0.00161 -0.00120 0.00041 1.91379 A18 1.85670 0.00002 -0.00056 0.00065 0.00009 1.85679 A19 1.94358 0.00001 0.00139 -0.00172 -0.00033 1.94325 A20 1.91709 0.00001 0.00083 -0.00031 0.00051 1.91760 A21 1.92919 0.00001 0.00042 0.00003 0.00045 1.92964 A22 1.89176 -0.00002 -0.00260 0.00191 -0.00069 1.89108 A23 1.91204 -0.00003 -0.00130 0.00066 -0.00064 1.91140 A24 1.86828 0.00001 0.00118 -0.00047 0.00071 1.86899 A25 1.93990 -0.00003 0.00141 -0.00068 0.00073 1.94063 A26 1.89776 0.00000 0.00034 0.00045 0.00079 1.89855 A27 1.87755 -0.00004 0.00044 -0.00198 -0.00155 1.87600 A28 1.89880 0.00002 0.00122 0.00049 0.00171 1.90052 A29 1.95117 0.00007 0.00103 -0.00076 0.00027 1.95144 A30 1.89756 -0.00002 -0.00462 0.00258 -0.00204 1.89553 A31 1.94314 0.00006 -0.00040 -0.00005 -0.00046 1.94268 A32 1.92582 -0.00005 -0.00148 0.00052 -0.00096 1.92486 A33 1.91877 -0.00004 0.00044 -0.00073 -0.00029 1.91848 A34 1.91540 0.00000 0.00086 -0.00006 0.00080 1.91620 A35 1.89057 -0.00000 0.00004 0.00051 0.00054 1.89111 A36 1.86832 0.00002 0.00061 -0.00018 0.00042 1.86874 A37 1.89134 -0.00004 -0.00115 -0.00092 -0.00207 1.88927 A38 1.94153 0.00004 -0.00098 0.00098 0.00000 1.94153 A39 1.94165 0.00004 -0.00004 0.00026 0.00022 1.94187 A40 1.93534 -0.00004 -0.00056 -0.00003 -0.00059 1.93475 A41 1.88230 -0.00004 0.00124 -0.00098 0.00026 1.88256 A42 1.88017 -0.00000 0.00020 -0.00014 0.00006 1.88023 A43 1.88020 -0.00000 0.00022 -0.00015 0.00007 1.88027 D1 -0.94272 0.00004 -0.00163 0.00176 0.00013 -0.94259 D2 1.09860 0.00002 -0.00122 0.00103 -0.00019 1.09841 D3 -3.11847 0.00001 -0.00014 0.00004 -0.00010 -3.11857 D4 1.17513 -0.00000 -0.00062 0.00028 -0.00034 1.17478 D5 -3.06673 -0.00001 -0.00021 -0.00046 -0.00066 -3.06740 D6 -1.00062 -0.00003 0.00087 -0.00144 -0.00057 -1.00119 D7 -3.07935 -0.00000 -0.00252 0.00181 -0.00070 -3.08005 D8 -1.03803 -0.00002 -0.00210 0.00108 -0.00102 -1.03905 D9 1.02808 -0.00003 -0.00102 0.00009 -0.00093 1.02716 D10 0.96861 0.00000 -0.00009 -0.00044 -0.00054 0.96807 D11 3.09988 0.00001 -0.00030 -0.00019 -0.00049 3.09939 D12 -1.12655 -0.00001 -0.00018 -0.00056 -0.00073 -1.12728 D13 -1.14321 0.00002 -0.00096 0.00074 -0.00022 -1.14343 D14 0.98806 0.00003 -0.00116 0.00098 -0.00018 0.98788 D15 3.04482 0.00001 -0.00104 0.00062 -0.00042 3.04440 D16 3.10777 -0.00002 -0.00143 0.00081 -0.00063 3.10714 D17 -1.04415 -0.00001 -0.00164 0.00105 -0.00058 -1.04473 D18 1.01261 -0.00003 -0.00152 0.00069 -0.00082 1.01179 D19 0.93972 0.00002 0.00002 0.00029 0.00031 0.94003 D20 -1.17921 0.00001 -0.00155 0.00153 -0.00002 -1.17923 D21 3.07680 0.00001 0.00013 0.00004 0.00017 3.07696 D22 -1.10111 0.00001 -0.00000 0.00053 0.00052 -1.10058 D23 3.06314 -0.00000 -0.00157 0.00177 0.00020 3.06334 D24 1.03597 0.00000 0.00010 0.00027 0.00038 1.03634 D25 3.11604 0.00001 -0.00195 0.00222 0.00027 3.11630 D26 0.99710 0.00000 -0.00352 0.00346 -0.00006 0.99704 D27 -1.03008 0.00000 -0.00184 0.00196 0.00012 -1.02995 D28 -3.11028 -0.00000 -0.00166 0.00064 -0.00103 -3.11130 D29 -1.01129 0.00000 -0.00078 0.00023 -0.00055 -1.01184 D30 1.08086 -0.00000 -0.00090 0.00019 -0.00071 1.08016 D31 1.01174 -0.00001 -0.00004 -0.00110 -0.00114 1.01060 D32 3.11072 -0.00000 0.00085 -0.00151 -0.00066 3.11007 D33 -1.08031 -0.00000 0.00073 -0.00155 -0.00082 -1.08112 D34 -1.04947 -0.00000 -0.00148 0.00037 -0.00111 -1.05058 D35 1.04951 0.00000 -0.00059 -0.00004 -0.00063 1.04888 D36 -3.14151 0.00000 -0.00071 -0.00008 -0.00079 3.14088 D37 -0.96096 -0.00002 0.00203 -0.00245 -0.00042 -0.96138 D38 1.13486 -0.00002 0.00022 -0.00137 -0.00115 1.13371 D39 -3.09060 0.00001 0.00244 -0.00212 0.00032 -3.09029 D40 1.15224 -0.00002 0.00305 -0.00347 -0.00042 1.15182 D41 -3.03513 -0.00003 0.00125 -0.00239 -0.00115 -3.03627 D42 -0.97740 0.00000 0.00346 -0.00315 0.00031 -0.97709 D43 -3.10099 0.00000 0.00405 -0.00383 0.00022 -3.10077 D44 -1.00517 -0.00001 0.00224 -0.00275 -0.00051 -1.00568 D45 1.05256 0.00002 0.00446 -0.00350 0.00095 1.05351 D46 0.96304 -0.00001 -0.00268 0.00365 0.00097 0.96401 D47 -1.12666 -0.00001 -0.00527 0.00317 -0.00210 -1.12876 D48 3.10439 0.00003 -0.00022 0.00096 0.00074 3.10513 D49 -1.14768 -0.00002 -0.00287 0.00385 0.00099 -1.14669 D50 3.04580 -0.00003 -0.00546 0.00338 -0.00208 3.04372 D51 0.99367 0.00002 -0.00042 0.00117 0.00076 0.99443 D52 3.10257 -0.00000 -0.00210 0.00298 0.00088 3.10345 D53 1.01287 -0.00001 -0.00470 0.00251 -0.00219 1.01068 D54 -1.03926 0.00004 0.00035 0.00030 0.00065 -1.03861 D55 -0.96893 -0.00001 0.00284 -0.00301 -0.00017 -0.96910 D56 -3.10622 0.00001 0.00439 -0.00359 0.00080 -3.10542 D57 1.14282 -0.00002 0.00317 -0.00362 -0.00045 1.14236 D58 1.12015 -0.00001 0.00491 -0.00256 0.00235 1.12250 D59 -1.01714 0.00000 0.00646 -0.00313 0.00332 -1.01382 D60 -3.05128 -0.00002 0.00523 -0.00317 0.00207 -3.04922 D61 -3.06722 0.00001 0.00061 0.00050 0.00112 -3.06611 D62 1.07867 0.00003 0.00216 -0.00008 0.00209 1.08076 D63 -0.95547 0.00000 0.00094 -0.00011 0.00083 -0.95464 D64 3.05657 0.00017 0.02093 0.00642 0.02735 3.08392 D65 -1.09222 0.00015 0.02364 0.00375 0.02739 -1.06483 D66 1.00431 0.00020 0.02277 0.00559 0.02835 1.03267 Item Value Threshold Converged? Maximum Force 0.000788 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.032037 0.001800 NO RMS Displacement 0.003779 0.001200 NO Predicted change in Energy=-1.036215D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010418 0.001903 0.006230 2 6 0 -0.009240 -0.015593 1.542501 3 6 0 1.433339 0.009760 2.071105 4 6 0 2.244950 1.178853 1.500602 5 6 0 2.228840 1.173755 -0.021993 6 6 0 0.798917 1.175824 -0.559010 7 1 0 0.813744 1.134825 -1.653219 8 1 0 0.326472 2.124321 -0.278950 9 1 0 2.741202 0.269567 -0.378056 10 8 0 2.969330 2.327007 -0.466680 11 1 0 3.010711 2.306276 -1.430690 12 1 0 1.823025 2.129511 1.847045 13 1 0 3.278625 1.137937 1.855131 14 1 0 1.923196 -0.937011 1.809878 15 1 0 1.428693 0.063661 3.163967 16 1 0 -0.503772 0.903851 1.884264 17 6 0 -0.792002 -1.208468 2.094819 18 1 0 -0.812380 -1.197029 3.187989 19 1 0 -1.826221 -1.202621 1.740015 20 1 0 -0.336786 -2.152833 1.779760 21 1 0 0.410605 -0.943084 -0.360322 22 1 0 -1.038427 0.047062 -0.366083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536371 0.000000 3 C 2.519564 1.536587 0.000000 4 C 2.950431 2.551437 1.533286 0.000000 5 C 2.527510 2.978455 2.523642 1.522689 0.000000 6 C 1.533822 2.547340 2.946134 2.516550 1.527439 7 H 2.171756 3.494766 3.939576 3.463651 2.159840 8 H 2.167829 2.830127 3.349520 2.782315 2.142103 9 H 2.791188 3.366717 2.788619 2.145326 1.098568 10 O 3.809022 4.289110 3.764208 2.390227 1.440855 11 H 4.062277 4.832292 4.474892 3.232638 1.969354 12 H 3.358099 2.837501 2.166888 1.096264 2.138097 13 H 3.940408 3.498346 2.173594 1.093549 2.151029 14 H 2.805988 2.157502 1.097532 2.162419 2.811495 15 H 3.470757 2.168659 1.094200 2.162570 3.467403 16 H 2.141009 1.098517 2.141660 2.788960 3.342728 17 C 2.537337 1.529942 2.537081 3.908384 4.391055 18 H 3.493447 2.179095 2.783347 4.223666 5.017332 19 H 2.784606 2.179327 3.493453 4.722623 5.019497 20 H 2.809771 2.175172 2.809810 4.224147 4.571098 21 H 1.097552 2.158065 2.804592 3.366077 2.810952 22 H 1.094284 2.169295 3.471440 3.942845 3.473163 6 7 8 9 10 6 C 0.000000 7 H 1.095077 0.000000 8 H 1.096031 1.762143 0.000000 9 H 2.150934 2.467754 3.046450 0.000000 10 O 2.458544 2.734177 2.657259 2.071945 0.000000 11 H 2.632448 2.499697 2.926560 2.308432 0.965120 12 H 2.783418 3.776227 2.599914 3.041959 2.589661 13 H 3.460991 4.287676 3.773919 2.455608 2.626853 14 H 3.367448 4.185263 4.035404 2.629072 4.114721 15 H 3.936252 4.973010 4.161116 3.782988 4.547295 16 H 2.782185 3.781928 2.618845 4.006278 4.428854 17 C 3.906236 4.702896 4.241845 4.558862 5.762680 18 H 4.718762 5.614189 4.934371 5.243617 6.330622 19 H 4.223016 4.893577 4.447342 5.245466 6.350204 20 H 4.223698 4.890579 4.792937 4.471935 6.003821 21 H 2.163339 2.480284 3.069637 2.627265 4.153539 22 H 2.164984 2.504093 2.487076 3.786191 4.611983 11 12 13 14 15 11 H 0.000000 12 H 3.490758 0.000000 13 H 3.497629 1.761266 0.000000 14 H 4.711993 3.068383 2.478840 0.000000 15 H 5.351913 2.481434 2.507861 1.754832 0.000000 16 H 5.030637 2.630136 3.789746 3.047045 2.465356 17 C 6.264445 4.247571 4.704580 2.743571 2.773603 18 H 6.944161 4.450771 4.895396 3.074114 2.571444 19 H 6.764735 4.942828 5.617020 3.759463 3.771680 20 H 6.434002 4.796643 4.889381 2.566447 3.153694 21 H 4.297043 4.038346 4.179045 2.645324 3.804031 22 H 4.757410 4.174019 4.976016 3.804526 4.306762 16 17 18 19 20 16 H 0.000000 17 C 2.142265 0.000000 18 H 2.491713 1.093419 0.000000 19 H 2.491365 1.093403 1.767635 0.000000 20 H 3.063025 1.094673 1.767161 1.767173 0.000000 21 H 3.047198 2.746709 3.761740 3.079312 2.569443 22 H 2.466577 2.773647 3.772305 2.572542 3.152218 21 22 21 H 0.000000 22 H 1.755025 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708804 -1.262345 0.164623 2 6 0 -1.435513 -0.004556 -0.335675 3 6 0 -0.720855 1.257178 0.172645 4 6 0 0.771250 1.266604 -0.180196 5 6 0 1.468380 0.011235 0.326402 6 6 0 0.782215 -1.249878 -0.194983 7 1 0 1.278384 -2.137192 0.212061 8 1 0 0.904090 -1.284073 -1.283680 9 1 0 1.434447 0.006543 1.424436 10 8 0 2.845705 0.082625 -0.090662 11 1 0 3.310540 -0.682705 0.269416 12 1 0 0.896563 1.315784 -1.268163 13 1 0 1.259611 2.150354 0.239732 14 1 0 -0.839074 1.316804 1.262161 15 1 0 -1.202064 2.149349 -0.239353 16 1 0 -1.374161 -0.001193 -1.432473 17 6 0 -2.914310 -0.012489 0.056525 18 1 0 -3.431167 0.870531 -0.329088 19 1 0 -3.423697 -0.897077 -0.335342 20 1 0 -3.028700 -0.016803 1.145197 21 1 0 -0.821959 -1.328452 1.254323 22 1 0 -1.182630 -2.157357 -0.249987 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1934295 1.3219047 1.0768209 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.6978627611 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 1.34D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562432/Gau-17829.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 0.000044 0.000023 Ang= -0.01 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= 6633507. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1485. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1045 680. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1466 134. Error on total polarization charges = 0.01543 SCF Done: E(RB3LYP) = -350.527234966 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0046 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 -0.000147429 -0.000130608 0.000017576 2 6 0.000075634 0.000039505 -0.000060794 3 6 -0.000102925 -0.000105121 0.000095960 4 6 -0.000034136 0.000055795 -0.000100041 5 6 0.000372881 0.000613013 -0.000079020 6 6 -0.000065412 -0.000027170 -0.000026753 7 1 0.000002202 0.000020357 0.000001029 8 1 0.000013084 -0.000043022 -0.000008250 9 1 -0.000009906 -0.000087541 0.000059483 10 8 -0.000129861 -0.000610106 -0.000019746 11 1 -0.000127449 0.000154126 0.000095139 12 1 0.000034700 -0.000065929 0.000030133 13 1 -0.000021909 0.000023832 0.000045682 14 1 -0.000016500 0.000068151 -0.000017619 15 1 0.000029146 0.000011496 -0.000076007 16 1 -0.000000023 -0.000039769 0.000014226 17 6 0.000055184 0.000031702 -0.000011683 18 1 -0.000040186 -0.000016286 -0.000042512 19 1 0.000032782 -0.000003068 0.000043986 20 1 -0.000033733 0.000022233 0.000024947 21 1 -0.000001977 0.000052281 0.000020921 22 1 0.000115832 0.000036129 -0.000006655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613013 RMS 0.000130780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520006 RMS 0.000056228 Search for a local minimum. Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.26D-05 DEPred=-1.04D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.92D-02 DXNew= 8.4853D-01 1.4767D-01 Trust test= 1.21D+00 RLast= 4.92D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00273 0.00455 0.00471 0.00473 0.00600 Eigenvalues --- 0.01825 0.01931 0.03607 0.03687 0.03843 Eigenvalues --- 0.04478 0.04622 0.04746 0.04824 0.04965 Eigenvalues --- 0.05421 0.05450 0.05468 0.05683 0.06073 Eigenvalues --- 0.06276 0.07609 0.08073 0.08128 0.08244 Eigenvalues --- 0.08531 0.08816 0.09170 0.12313 0.13423 Eigenvalues --- 0.15550 0.16000 0.16003 0.16063 0.16143 Eigenvalues --- 0.16805 0.18312 0.20910 0.27086 0.27395 Eigenvalues --- 0.27693 0.28625 0.28781 0.29103 0.29467 Eigenvalues --- 0.31345 0.31794 0.31874 0.31931 0.31945 Eigenvalues --- 0.31986 0.32002 0.32010 0.32069 0.32118 Eigenvalues --- 0.32144 0.32171 0.32963 0.51463 0.59332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.14445186D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59882 -0.60258 -0.02179 0.02555 Iteration 1 RMS(Cart)= 0.00225049 RMS(Int)= 0.00001957 Iteration 2 RMS(Cart)= 0.00001911 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90332 -0.00004 -0.00016 0.00007 -0.00008 2.90324 R2 2.89850 0.00001 0.00055 -0.00031 0.00024 2.89874 R3 2.07407 -0.00005 0.00021 -0.00024 -0.00003 2.07404 R4 2.06790 -0.00011 0.00056 -0.00069 -0.00014 2.06776 R5 2.90373 -0.00005 0.00009 -0.00017 -0.00008 2.90365 R6 2.07590 -0.00003 0.00020 -0.00016 0.00004 2.07593 R7 2.89117 -0.00003 0.00037 -0.00041 -0.00004 2.89113 R8 2.89749 0.00004 -0.00003 0.00015 0.00011 2.89760 R9 2.07403 -0.00006 0.00020 -0.00024 -0.00004 2.07400 R10 2.06774 -0.00008 0.00045 -0.00051 -0.00006 2.06768 R11 2.87747 -0.00002 -0.00039 0.00036 -0.00003 2.87744 R12 2.07164 -0.00006 0.00017 -0.00029 -0.00012 2.07152 R13 2.06651 -0.00001 0.00036 -0.00032 0.00004 2.06655 R14 2.88644 0.00006 -0.00079 0.00042 -0.00036 2.88608 R15 2.07599 0.00005 0.00007 -0.00005 0.00002 2.07601 R16 2.72282 -0.00052 0.00314 -0.00243 0.00070 2.72353 R17 2.06940 -0.00000 0.00039 -0.00030 0.00009 2.06949 R18 2.07120 -0.00004 0.00015 -0.00021 -0.00006 2.07114 R19 1.82381 -0.00010 -0.00019 0.00011 -0.00007 1.82374 R20 2.06626 -0.00004 0.00036 -0.00039 -0.00002 2.06624 R21 2.06623 -0.00005 0.00033 -0.00035 -0.00002 2.06621 R22 2.06863 -0.00004 0.00022 -0.00021 0.00001 2.06864 A1 1.95714 -0.00001 -0.00010 -0.00003 -0.00013 1.95701 A2 1.90059 -0.00000 -0.00009 0.00022 0.00013 1.90072 A3 1.91920 0.00004 -0.00043 0.00057 0.00014 1.91935 A4 1.91079 0.00000 -0.00024 0.00023 -0.00001 1.91078 A5 1.91637 -0.00004 0.00078 -0.00104 -0.00026 1.91610 A6 1.85696 0.00001 0.00008 0.00007 0.00015 1.85711 A7 1.92253 0.00001 -0.00006 0.00006 -0.00001 1.92252 A8 1.87676 0.00001 -0.00002 0.00018 0.00016 1.87692 A9 1.94923 -0.00000 -0.00010 0.00002 -0.00008 1.94915 A10 1.87738 -0.00000 -0.00014 0.00020 0.00005 1.87743 A11 1.94873 -0.00000 0.00022 -0.00024 -0.00002 1.94871 A12 1.88593 -0.00002 0.00009 -0.00018 -0.00009 1.88585 A13 1.96224 0.00001 -0.00029 0.00003 -0.00026 1.96198 A14 1.89960 0.00000 -0.00006 0.00011 0.00004 1.89964 A15 1.91816 0.00001 -0.00032 0.00038 0.00005 1.91821 A16 1.91020 -0.00001 0.00031 -0.00036 -0.00005 1.91015 A17 1.91379 -0.00003 0.00027 -0.00013 0.00014 1.91394 A18 1.85679 0.00001 0.00011 -0.00002 0.00009 1.85688 A19 1.94325 -0.00001 -0.00014 -0.00001 -0.00016 1.94309 A20 1.91760 -0.00003 0.00034 -0.00042 -0.00008 1.91752 A21 1.92964 -0.00000 0.00028 -0.00026 0.00002 1.92966 A22 1.89108 0.00004 -0.00046 0.00053 0.00007 1.89115 A23 1.91140 0.00002 -0.00043 0.00067 0.00024 1.91164 A24 1.86899 -0.00002 0.00041 -0.00051 -0.00009 1.86890 A25 1.94063 -0.00002 0.00029 -0.00008 0.00020 1.94083 A26 1.89855 -0.00001 0.00020 -0.00027 -0.00007 1.89848 A27 1.87600 0.00005 -0.00069 0.00105 0.00036 1.87636 A28 1.90052 -0.00002 0.00083 -0.00083 0.00000 1.90052 A29 1.95144 -0.00001 0.00038 -0.00027 0.00011 1.95155 A30 1.89553 0.00002 -0.00107 0.00044 -0.00063 1.89490 A31 1.94268 0.00002 -0.00004 -0.00015 -0.00019 1.94249 A32 1.92486 -0.00000 -0.00058 0.00037 -0.00022 1.92465 A33 1.91848 -0.00000 -0.00022 0.00013 -0.00009 1.91839 A34 1.91620 -0.00001 0.00040 -0.00008 0.00032 1.91652 A35 1.89111 -0.00000 0.00023 -0.00009 0.00014 1.89125 A36 1.86874 -0.00000 0.00024 -0.00018 0.00006 1.86880 A37 1.88927 0.00012 -0.00092 0.00101 0.00008 1.88935 A38 1.94153 0.00004 0.00006 0.00001 0.00007 1.94160 A39 1.94187 0.00001 0.00019 -0.00022 -0.00003 1.94185 A40 1.93475 0.00003 -0.00036 0.00050 0.00014 1.93489 A41 1.88256 -0.00004 0.00007 -0.00026 -0.00019 1.88237 A42 1.88023 -0.00002 0.00002 -0.00002 -0.00000 1.88023 A43 1.88027 -0.00002 0.00002 -0.00002 0.00000 1.88027 D1 -0.94259 -0.00001 -0.00009 -0.00035 -0.00044 -0.94303 D2 1.09841 0.00000 -0.00030 0.00001 -0.00029 1.09812 D3 -3.11857 -0.00001 -0.00026 -0.00009 -0.00035 -3.11892 D4 1.17478 -0.00001 -0.00052 0.00007 -0.00045 1.17433 D5 -3.06740 -0.00000 -0.00073 0.00043 -0.00030 -3.06770 D6 -1.00119 -0.00002 -0.00068 0.00033 -0.00035 -1.00155 D7 -3.08005 0.00002 -0.00071 0.00059 -0.00012 -3.08017 D8 -1.03905 0.00003 -0.00093 0.00096 0.00003 -1.03902 D9 1.02716 0.00002 -0.00088 0.00086 -0.00002 1.02713 D10 0.96807 -0.00001 -0.00032 0.00041 0.00009 0.96816 D11 3.09939 -0.00001 -0.00024 0.00045 0.00021 3.09959 D12 -1.12728 -0.00001 -0.00044 0.00053 0.00010 -1.12718 D13 -1.14343 0.00000 0.00003 -0.00001 0.00002 -1.14342 D14 0.98788 0.00000 0.00010 0.00003 0.00014 0.98802 D15 3.04440 -0.00000 -0.00009 0.00012 0.00003 3.04443 D16 3.10714 0.00002 -0.00038 0.00037 -0.00001 3.10714 D17 -1.04473 0.00001 -0.00030 0.00042 0.00011 -1.04462 D18 1.01179 0.00001 -0.00050 0.00050 0.00000 1.01179 D19 0.94003 0.00002 0.00053 -0.00004 0.00049 0.94053 D20 -1.17923 0.00002 0.00038 0.00033 0.00070 -1.17853 D21 3.07696 0.00000 0.00045 0.00008 0.00054 3.07750 D22 -1.10058 -0.00000 0.00067 -0.00040 0.00028 -1.10031 D23 3.06334 0.00000 0.00051 -0.00003 0.00048 3.06382 D24 1.03634 -0.00002 0.00059 -0.00027 0.00032 1.03666 D25 3.11630 0.00002 0.00052 -0.00015 0.00037 3.11667 D26 0.99704 0.00002 0.00036 0.00021 0.00057 0.99761 D27 -1.02995 0.00000 0.00044 -0.00003 0.00041 -1.02955 D28 -3.11130 0.00001 -0.00065 0.00080 0.00015 -3.11115 D29 -1.01184 -0.00001 -0.00039 0.00032 -0.00007 -1.01191 D30 1.08016 -0.00000 -0.00047 0.00049 0.00001 1.08017 D31 1.01060 0.00001 -0.00066 0.00090 0.00023 1.01084 D32 3.11007 -0.00002 -0.00040 0.00042 0.00002 3.11008 D33 -1.08112 -0.00001 -0.00048 0.00058 0.00010 -1.08102 D34 -1.05058 0.00002 -0.00067 0.00091 0.00024 -1.05034 D35 1.04888 -0.00000 -0.00041 0.00044 0.00002 1.04890 D36 3.14088 0.00000 -0.00049 0.00060 0.00010 3.14099 D37 -0.96138 -0.00001 -0.00046 0.00024 -0.00022 -0.96160 D38 1.13371 0.00002 -0.00090 0.00062 -0.00029 1.13343 D39 -3.09029 -0.00003 -0.00001 -0.00042 -0.00043 -3.09072 D40 1.15182 -0.00000 -0.00052 0.00014 -0.00038 1.15144 D41 -3.03627 0.00002 -0.00096 0.00052 -0.00044 -3.03672 D42 -0.97709 -0.00002 -0.00007 -0.00052 -0.00059 -0.97768 D43 -3.10077 -0.00001 -0.00005 -0.00017 -0.00022 -3.10099 D44 -1.00568 0.00001 -0.00049 0.00021 -0.00028 -1.00596 D45 1.05351 -0.00003 0.00040 -0.00083 -0.00043 1.05308 D46 0.96401 -0.00003 0.00036 -0.00014 0.00022 0.96423 D47 -1.12876 0.00002 -0.00099 0.00112 0.00013 -1.12863 D48 3.10513 -0.00002 0.00055 0.00017 0.00072 3.10585 D49 -1.14669 -0.00001 0.00032 0.00004 0.00036 -1.14633 D50 3.04372 0.00003 -0.00102 0.00130 0.00028 3.04400 D51 0.99443 -0.00001 0.00051 0.00035 0.00086 0.99529 D52 3.10345 -0.00002 0.00032 -0.00001 0.00031 3.10376 D53 1.01068 0.00002 -0.00102 0.00124 0.00022 1.01090 D54 -1.03861 -0.00002 0.00051 0.00029 0.00080 -1.03781 D55 -0.96910 0.00001 0.00013 -0.00021 -0.00007 -0.96918 D56 -3.10542 0.00001 0.00062 -0.00051 0.00011 -3.10531 D57 1.14236 0.00002 -0.00002 -0.00020 -0.00021 1.14215 D58 1.12250 -0.00003 0.00110 -0.00113 -0.00003 1.12247 D59 -1.01382 -0.00003 0.00159 -0.00144 0.00016 -1.01366 D60 -3.04922 -0.00002 0.00095 -0.00112 -0.00017 -3.04939 D61 -3.06611 -0.00003 0.00056 -0.00130 -0.00074 -3.06685 D62 1.08076 -0.00003 0.00105 -0.00161 -0.00055 1.08021 D63 -0.95464 -0.00002 0.00041 -0.00129 -0.00088 -0.95552 D64 3.08392 0.00011 0.01583 0.00078 0.01661 3.10054 D65 -1.06483 0.00011 0.01597 0.00121 0.01718 -1.04766 D66 1.03267 0.00009 0.01654 0.00030 0.01684 1.04950 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000056 0.000300 YES Maximum Displacement 0.020102 0.001800 NO RMS Displacement 0.002249 0.001200 NO Predicted change in Energy=-2.571885D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009542 0.001512 0.006090 2 6 0 -0.008900 -0.015392 1.542324 3 6 0 1.433478 0.009284 2.071389 4 6 0 2.245505 1.178229 1.501012 5 6 0 2.229789 1.172764 -0.021570 6 6 0 0.800295 1.175237 -0.559183 7 1 0 0.815266 1.133851 -1.653423 8 1 0 0.327889 2.123819 -0.279463 9 1 0 2.741999 0.268314 -0.377210 10 8 0 2.971505 2.325425 -0.466953 11 1 0 3.000074 2.312264 -1.431523 12 1 0 1.823536 2.128898 1.847169 13 1 0 3.279023 1.137331 1.856071 14 1 0 1.923102 -0.937564 1.810086 15 1 0 1.428556 0.063056 3.164225 16 1 0 -0.503111 0.904377 1.883737 17 6 0 -0.792480 -1.207674 2.094709 18 1 0 -0.813441 -1.195859 3.187850 19 1 0 -1.826561 -1.201343 1.739547 20 1 0 -0.337731 -2.152456 1.780211 21 1 0 0.411431 -0.943626 -0.360079 22 1 0 -1.037281 0.047030 -0.366715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536327 0.000000 3 C 2.519490 1.536546 0.000000 4 C 2.950372 2.551231 1.533346 0.000000 5 C 2.527291 2.978121 2.523544 1.522673 0.000000 6 C 1.533949 2.547298 2.946231 2.516554 1.527248 7 H 2.171747 3.494683 3.939678 3.463815 2.159938 8 H 2.167853 2.829940 3.349641 2.782352 2.142017 9 H 2.790892 3.366384 2.788361 2.145267 1.098576 10 O 3.809329 4.289456 3.764734 2.390821 1.441228 11 H 4.057597 4.828630 4.475302 3.233446 1.969712 12 H 3.357904 2.837029 2.166838 1.096200 2.138088 13 H 3.940454 3.498234 2.173681 1.093572 2.151205 14 H 2.805598 2.157482 1.097511 2.162418 2.811140 15 H 3.470696 2.168639 1.094169 2.162705 3.467379 16 H 2.141105 1.098536 2.141678 2.788613 3.342299 17 C 2.537213 1.529922 2.537010 3.908242 4.390811 18 H 3.493358 2.179115 2.783433 4.223608 5.017170 19 H 2.784473 2.179281 3.493364 4.722391 5.019152 20 H 2.809767 2.175261 2.809819 4.224277 4.571177 21 H 1.097536 2.158109 2.804399 3.365970 2.810715 22 H 1.094213 2.169307 3.471372 3.942676 3.472772 6 7 8 9 10 6 C 0.000000 7 H 1.095125 0.000000 8 H 1.096002 1.762198 0.000000 9 H 2.150775 2.467827 3.046372 0.000000 10 O 2.458779 2.734397 2.657914 2.071819 0.000000 11 H 2.625420 2.492244 2.916046 2.314284 0.965082 12 H 2.783348 3.776357 2.599914 3.041909 2.590679 13 H 3.461066 4.287967 3.773971 2.455836 2.627275 14 H 3.367204 4.184968 4.035219 2.628497 4.114749 15 H 3.936423 4.973174 4.161394 3.782727 4.548018 16 H 2.782102 3.781835 2.618594 4.005894 4.429230 17 C 3.906192 4.702773 4.241552 4.558668 5.763027 18 H 4.718739 5.614104 4.934081 5.243530 6.331101 19 H 4.222874 4.893325 4.446882 5.245216 6.350447 20 H 4.223909 4.890711 4.792894 4.472060 6.004349 21 H 2.163431 2.480268 3.069641 2.626906 4.153564 22 H 2.164851 2.503743 2.486835 3.785766 4.612103 11 12 13 14 15 11 H 0.000000 12 H 3.488221 0.000000 13 H 3.502364 1.761172 0.000000 14 H 4.714794 3.068303 2.479078 0.000000 15 H 5.352523 2.481603 2.507900 1.754852 0.000000 16 H 5.024479 2.629463 3.789402 3.047077 2.465524 17 C 6.261608 4.247061 4.704586 2.743784 2.773377 18 H 6.941788 4.450290 4.895474 3.074673 2.571376 19 H 6.759994 4.942196 5.616935 3.759591 3.771498 20 H 6.433498 4.796410 4.889720 2.566753 3.153372 21 H 4.295332 4.038117 4.179089 2.644769 3.803771 22 H 4.750298 4.173695 4.975943 3.804176 4.306756 16 17 18 19 20 16 H 0.000000 17 C 2.142196 0.000000 18 H 2.491587 1.093406 0.000000 19 H 2.491258 1.093391 1.767491 0.000000 20 H 3.063053 1.094677 1.767152 1.767168 0.000000 21 H 3.047329 2.746836 3.761879 3.079523 2.569700 22 H 2.466762 2.773593 3.772242 2.572497 3.152205 21 22 21 H 0.000000 22 H 1.755053 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708564 -1.262243 0.165001 2 6 0 -1.435333 -0.004709 -0.335716 3 6 0 -0.721202 1.257203 0.172780 4 6 0 0.770926 1.266912 -0.180218 5 6 0 1.468169 0.011700 0.326565 6 6 0 0.782579 -1.249574 -0.194626 7 1 0 1.278697 -2.136892 0.212599 8 1 0 0.904367 -1.283950 -1.283297 9 1 0 1.434105 0.007185 1.424604 10 8 0 2.846155 0.083173 -0.089588 11 1 0 3.307394 -0.689964 0.258120 12 1 0 0.896034 1.315907 -1.268153 13 1 0 1.259120 2.150947 0.239362 14 1 0 -0.839262 1.316559 1.262308 15 1 0 -1.202728 2.149251 -0.239033 16 1 0 -1.373735 -0.001367 -1.432519 17 6 0 -2.914230 -0.012999 0.056018 18 1 0 -3.431297 0.869725 -0.329958 19 1 0 -3.423238 -0.897737 -0.335969 20 1 0 -3.029117 -0.017199 1.144641 21 1 0 -0.821703 -1.328141 1.254699 22 1 0 -1.181942 -2.157442 -0.249527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1933711 1.3219280 1.0767997 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.6981255062 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 1.34D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562432/Gau-17829.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000008 0.000015 -0.000051 Ang= -0.01 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= 6642432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1066. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1473 886. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 1317 286. Error on total polarization charges = 0.01543 SCF Done: E(RB3LYP) = -350.527238912 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0046 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 -0.000098240 -0.000044320 -0.000006830 2 6 0.000051770 -0.000001205 -0.000034391 3 6 -0.000075430 -0.000071896 0.000040246 4 6 -0.000006185 0.000074749 -0.000084665 5 6 0.000563473 0.000704302 -0.000230375 6 6 -0.000135793 -0.000072540 -0.000003511 7 1 0.000020827 0.000019067 0.000019548 8 1 -0.000002038 -0.000026426 -0.000007501 9 1 -0.000033221 -0.000117816 0.000055955 10 8 -0.000300162 -0.000661994 0.000181295 11 1 -0.000077461 0.000088236 0.000048657 12 1 0.000019943 -0.000034498 0.000036760 13 1 -0.000026231 0.000014826 0.000026766 14 1 -0.000017921 0.000053968 -0.000009021 15 1 0.000037454 0.000023307 -0.000065521 16 1 0.000010747 -0.000046112 -0.000001709 17 6 0.000028268 0.000015490 0.000000364 18 1 -0.000025305 -0.000013544 -0.000032137 19 1 0.000025697 -0.000006249 0.000030139 20 1 -0.000029534 0.000030062 0.000021450 21 1 -0.000005460 0.000050735 0.000024099 22 1 0.000074801 0.000021859 -0.000009619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704302 RMS 0.000153790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000723869 RMS 0.000068770 Search for a local minimum. Step number 6 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.95D-06 DEPred=-2.57D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 8.4853D-01 8.8235D-02 Trust test= 1.53D+00 RLast= 2.94D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00260 0.00273 0.00470 0.00478 0.00583 Eigenvalues --- 0.01819 0.01927 0.03608 0.03686 0.03854 Eigenvalues --- 0.04474 0.04578 0.04748 0.04802 0.04988 Eigenvalues --- 0.05412 0.05449 0.05466 0.05668 0.06102 Eigenvalues --- 0.06287 0.07611 0.08076 0.08124 0.08252 Eigenvalues --- 0.08476 0.08798 0.09119 0.12305 0.13391 Eigenvalues --- 0.15543 0.15972 0.16000 0.16012 0.16096 Eigenvalues --- 0.16607 0.18482 0.20794 0.27008 0.27461 Eigenvalues --- 0.27698 0.28779 0.28804 0.29172 0.29310 Eigenvalues --- 0.31435 0.31810 0.31889 0.31933 0.31951 Eigenvalues --- 0.31986 0.32010 0.32044 0.32072 0.32114 Eigenvalues --- 0.32143 0.32206 0.32935 0.55985 0.59341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-5.33462512D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.28979 -1.10958 -0.46842 0.28033 0.00788 Iteration 1 RMS(Cart)= 0.00284666 RMS(Int)= 0.00003347 Iteration 2 RMS(Cart)= 0.00003311 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90324 -0.00003 -0.00016 -0.00000 -0.00016 2.90308 R2 2.89874 -0.00003 0.00025 -0.00002 0.00023 2.89898 R3 2.07404 -0.00005 -0.00016 0.00005 -0.00011 2.07393 R4 2.06776 -0.00007 -0.00028 0.00014 -0.00014 2.06762 R5 2.90365 -0.00003 -0.00018 0.00003 -0.00015 2.90350 R6 2.07593 -0.00004 -0.00007 0.00004 -0.00003 2.07590 R7 2.89113 -0.00001 -0.00002 0.00002 0.00000 2.89113 R8 2.89760 0.00002 0.00001 0.00023 0.00024 2.89784 R9 2.07400 -0.00005 -0.00021 0.00014 -0.00007 2.07392 R10 2.06768 -0.00006 -0.00018 0.00005 -0.00013 2.06755 R11 2.87744 -0.00004 -0.00028 0.00005 -0.00023 2.87720 R12 2.07152 -0.00003 -0.00022 0.00016 -0.00006 2.07145 R13 2.06655 -0.00002 0.00006 0.00002 0.00008 2.06663 R14 2.88608 0.00011 -0.00036 0.00055 0.00019 2.88627 R15 2.07601 0.00006 0.00015 0.00016 0.00031 2.07632 R16 2.72353 -0.00072 0.00037 -0.00162 -0.00124 2.72228 R17 2.06949 -0.00002 0.00011 -0.00002 0.00010 2.06958 R18 2.07114 -0.00002 -0.00015 0.00014 -0.00001 2.07113 R19 1.82374 -0.00005 -0.00025 0.00009 -0.00016 1.82358 R20 2.06624 -0.00003 -0.00008 0.00008 -0.00000 2.06624 R21 2.06621 -0.00003 -0.00011 0.00012 0.00001 2.06622 R22 2.06864 -0.00004 -0.00010 0.00006 -0.00004 2.06860 A1 1.95701 -0.00001 -0.00036 0.00016 -0.00020 1.95681 A2 1.90072 -0.00001 0.00012 -0.00012 -0.00001 1.90072 A3 1.91935 0.00004 0.00050 -0.00012 0.00038 1.91973 A4 1.91078 -0.00000 -0.00016 0.00004 -0.00012 1.91066 A5 1.91610 -0.00002 -0.00039 0.00010 -0.00029 1.91581 A6 1.85711 0.00000 0.00032 -0.00006 0.00026 1.85737 A7 1.92252 -0.00000 0.00005 -0.00008 -0.00003 1.92249 A8 1.87692 0.00000 0.00022 -0.00012 0.00009 1.87702 A9 1.94915 0.00001 0.00008 -0.00001 0.00007 1.94922 A10 1.87743 -0.00000 -0.00009 0.00011 0.00002 1.87745 A11 1.94871 0.00001 0.00009 0.00000 0.00010 1.94880 A12 1.88585 -0.00001 -0.00036 0.00011 -0.00026 1.88559 A13 1.96198 0.00004 -0.00031 0.00019 -0.00013 1.96185 A14 1.89964 -0.00001 -0.00004 0.00010 0.00006 1.89970 A15 1.91821 0.00001 0.00038 -0.00016 0.00022 1.91843 A16 1.91015 -0.00001 -0.00023 0.00013 -0.00010 1.91005 A17 1.91394 -0.00005 -0.00004 -0.00018 -0.00022 1.91372 A18 1.85688 0.00001 0.00027 -0.00008 0.00019 1.85708 A19 1.94309 -0.00002 -0.00051 0.00006 -0.00045 1.94265 A20 1.91752 -0.00002 -0.00015 0.00009 -0.00006 1.91746 A21 1.92966 0.00000 0.00003 -0.00015 -0.00012 1.92954 A22 1.89115 0.00004 0.00045 0.00007 0.00051 1.89166 A23 1.91164 0.00001 0.00042 -0.00006 0.00036 1.91200 A24 1.86890 -0.00002 -0.00022 -0.00000 -0.00023 1.86867 A25 1.94083 -0.00002 0.00006 -0.00040 -0.00034 1.94049 A26 1.89848 -0.00000 -0.00012 -0.00047 -0.00059 1.89789 A27 1.87636 -0.00002 0.00019 0.00014 0.00034 1.87669 A28 1.90052 -0.00003 0.00000 -0.00045 -0.00045 1.90007 A29 1.95155 0.00002 0.00008 0.00047 0.00055 1.95210 A30 1.89490 0.00004 -0.00023 0.00072 0.00049 1.89539 A31 1.94249 0.00002 -0.00016 0.00034 0.00018 1.94266 A32 1.92465 0.00001 -0.00017 0.00002 -0.00015 1.92450 A33 1.91839 -0.00001 -0.00027 0.00007 -0.00020 1.91819 A34 1.91652 -0.00002 0.00035 -0.00042 -0.00007 1.91645 A35 1.89125 0.00001 0.00023 0.00001 0.00024 1.89149 A36 1.86880 0.00000 0.00003 -0.00003 0.00000 1.86880 A37 1.88935 0.00006 0.00008 0.00039 0.00047 1.88982 A38 1.94160 0.00003 0.00030 -0.00014 0.00015 1.94175 A39 1.94185 0.00001 0.00004 0.00000 0.00004 1.94189 A40 1.93489 0.00002 0.00019 0.00008 0.00026 1.93515 A41 1.88237 -0.00003 -0.00048 0.00012 -0.00036 1.88201 A42 1.88023 -0.00002 -0.00004 -0.00002 -0.00006 1.88017 A43 1.88027 -0.00001 -0.00003 -0.00003 -0.00006 1.88021 D1 -0.94303 0.00001 -0.00030 0.00047 0.00016 -0.94287 D2 1.09812 0.00001 -0.00025 0.00048 0.00023 1.09835 D3 -3.11892 -0.00000 -0.00052 0.00053 0.00001 -3.11890 D4 1.17433 -0.00000 -0.00065 0.00053 -0.00012 1.17421 D5 -3.06770 -0.00001 -0.00060 0.00054 -0.00006 -3.06775 D6 -1.00155 -0.00002 -0.00087 0.00059 -0.00027 -1.00182 D7 -3.08017 0.00002 0.00009 0.00032 0.00040 -3.07977 D8 -1.03902 0.00002 0.00013 0.00034 0.00047 -1.03855 D9 1.02713 0.00001 -0.00013 0.00038 0.00025 1.02739 D10 0.96816 -0.00001 0.00003 -0.00023 -0.00020 0.96796 D11 3.09959 -0.00002 0.00026 -0.00053 -0.00027 3.09932 D12 -1.12718 -0.00002 0.00003 -0.00051 -0.00048 -1.12766 D13 -1.14342 0.00001 0.00023 -0.00021 0.00002 -1.14339 D14 0.98802 -0.00000 0.00045 -0.00050 -0.00005 0.98797 D15 3.04443 -0.00000 0.00022 -0.00048 -0.00026 3.04417 D16 3.10714 0.00002 0.00015 -0.00021 -0.00006 3.10708 D17 -1.04462 0.00000 0.00038 -0.00050 -0.00013 -1.04475 D18 1.01179 0.00000 0.00014 -0.00048 -0.00034 1.01145 D19 0.94053 0.00001 0.00083 -0.00016 0.00067 0.94120 D20 -1.17853 0.00001 0.00136 -0.00052 0.00084 -1.17768 D21 3.07750 -0.00001 0.00084 -0.00039 0.00045 3.07796 D22 -1.10031 0.00001 0.00060 -0.00004 0.00056 -1.09975 D23 3.06382 0.00000 0.00112 -0.00039 0.00073 3.06455 D24 1.03666 -0.00002 0.00061 -0.00026 0.00034 1.03701 D25 3.11667 0.00002 0.00104 -0.00023 0.00081 3.11747 D26 0.99761 0.00002 0.00156 -0.00059 0.00098 0.99859 D27 -1.02955 -0.00000 0.00105 -0.00046 0.00059 -1.02896 D28 -3.11115 0.00001 0.00031 0.00012 0.00043 -3.11073 D29 -1.01191 -0.00000 -0.00007 0.00017 0.00010 -1.01181 D30 1.08017 0.00000 0.00004 0.00019 0.00022 1.08039 D31 1.01084 0.00000 0.00011 0.00023 0.00034 1.01118 D32 3.11008 -0.00001 -0.00027 0.00028 0.00001 3.11009 D33 -1.08102 -0.00001 -0.00016 0.00030 0.00014 -1.08088 D34 -1.05034 0.00001 0.00039 0.00003 0.00042 -1.04992 D35 1.04890 -0.00000 0.00001 0.00008 0.00009 1.04900 D36 3.14099 0.00000 0.00012 0.00010 0.00022 3.14120 D37 -0.96160 -0.00001 -0.00084 -0.00030 -0.00114 -0.96274 D38 1.13343 0.00001 -0.00071 -0.00012 -0.00082 1.13260 D39 -3.09072 -0.00002 -0.00105 -0.00016 -0.00121 -3.09193 D40 1.15144 -0.00001 -0.00126 0.00004 -0.00122 1.15022 D41 -3.03672 0.00002 -0.00113 0.00022 -0.00091 -3.03762 D42 -0.97768 -0.00001 -0.00147 0.00018 -0.00130 -0.97897 D43 -3.10099 -0.00002 -0.00109 -0.00009 -0.00117 -3.10216 D44 -1.00596 0.00000 -0.00095 0.00010 -0.00086 -1.00681 D45 1.05308 -0.00003 -0.00130 0.00005 -0.00125 1.05183 D46 0.96423 -0.00003 0.00088 -0.00002 0.00086 0.96509 D47 -1.12863 0.00002 0.00091 0.00108 0.00200 -1.12663 D48 3.10585 -0.00002 0.00114 0.00041 0.00155 3.10740 D49 -1.14633 -0.00002 0.00109 -0.00021 0.00088 -1.14545 D50 3.04400 0.00003 0.00112 0.00089 0.00201 3.04601 D51 0.99529 -0.00001 0.00135 0.00022 0.00157 0.99686 D52 3.10376 -0.00003 0.00087 -0.00021 0.00066 3.10442 D53 1.01090 0.00002 0.00091 0.00089 0.00180 1.01269 D54 -1.03781 -0.00002 0.00114 0.00021 0.00135 -1.03646 D55 -0.96918 -0.00000 -0.00057 0.00015 -0.00042 -0.96960 D56 -3.10531 -0.00001 -0.00049 0.00019 -0.00030 -3.10561 D57 1.14215 0.00000 -0.00086 0.00045 -0.00041 1.14174 D58 1.12247 -0.00004 -0.00068 -0.00097 -0.00165 1.12083 D59 -1.01366 -0.00004 -0.00060 -0.00093 -0.00153 -1.01519 D60 -3.04939 -0.00003 -0.00097 -0.00067 -0.00163 -3.05102 D61 -3.06685 0.00001 -0.00091 -0.00008 -0.00099 -3.06784 D62 1.08021 0.00001 -0.00083 -0.00004 -0.00087 1.07933 D63 -0.95552 0.00002 -0.00120 0.00022 -0.00098 -0.95650 D64 3.10054 0.00007 0.02213 0.00009 0.02222 3.12276 D65 -1.04766 0.00006 0.02238 -0.00002 0.02236 -1.02529 D66 1.04950 0.00006 0.02228 0.00019 0.02247 1.07197 Item Value Threshold Converged? Maximum Force 0.000724 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.025336 0.001800 NO RMS Displacement 0.002845 0.001200 NO Predicted change in Energy=-2.605043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008785 0.001267 0.005830 2 6 0 -0.008474 -0.015251 1.541983 3 6 0 1.433744 0.008858 2.071279 4 6 0 2.246076 1.177968 1.501332 5 6 0 2.231447 1.171539 -0.021136 6 6 0 0.802064 1.174511 -0.559324 7 1 0 0.817503 1.132729 -1.653594 8 1 0 0.329755 2.123296 -0.280146 9 1 0 2.742537 0.265660 -0.375261 10 8 0 2.974535 2.322313 -0.466985 11 1 0 2.986666 2.319522 -1.431904 12 1 0 1.823677 2.128544 1.847113 13 1 0 3.279254 1.137374 1.857542 14 1 0 1.923264 -0.937891 1.809587 15 1 0 1.428886 0.062437 3.164055 16 1 0 -0.502348 0.904769 1.883154 17 6 0 -0.792907 -1.206864 2.094599 18 1 0 -0.814505 -1.194605 3.187722 19 1 0 -1.826909 -1.200075 1.739198 20 1 0 -0.338787 -2.152159 1.780808 21 1 0 0.411901 -0.944065 -0.359987 22 1 0 -1.036191 0.047600 -0.367565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536241 0.000000 3 C 2.519331 1.536466 0.000000 4 C 2.950516 2.551160 1.533473 0.000000 5 C 2.527628 2.978096 2.523164 1.522551 0.000000 6 C 1.534072 2.547155 2.945817 2.516244 1.527348 7 H 2.171784 3.494539 3.939228 3.463585 2.160015 8 H 2.167810 2.829830 3.349453 2.782013 2.142280 9 H 2.790144 3.364936 2.786475 2.144849 1.098742 10 O 3.809331 4.289347 3.764159 2.390491 1.440570 11 H 4.051433 4.823487 4.474709 3.233495 1.969388 12 H 3.357610 2.836501 2.166879 1.096167 2.138338 13 H 3.940910 3.498181 2.173738 1.093613 2.151393 14 H 2.805061 2.157426 1.097472 2.162426 2.810021 15 H 3.470594 2.168676 1.094100 2.162605 3.466937 16 H 2.141090 1.098521 2.141612 2.788237 3.342323 17 C 2.537201 1.529922 2.537026 3.908300 4.390884 18 H 3.493384 2.179225 2.783773 4.223763 5.017294 19 H 2.784486 2.179314 3.493374 4.722380 5.019321 20 H 2.810105 2.175435 2.810024 4.224851 4.571660 21 H 1.097475 2.157985 2.804154 3.366263 2.810934 22 H 1.094136 2.169453 3.471317 3.942560 3.472854 6 7 8 9 10 6 C 0.000000 7 H 1.095176 0.000000 8 H 1.095997 1.762238 0.000000 9 H 2.150657 2.468136 3.046535 0.000000 10 O 2.458781 2.734216 2.658830 2.071728 0.000000 11 H 2.616282 2.482517 2.902452 2.322593 0.964999 12 H 2.782950 3.776107 2.599435 3.041971 2.591731 13 H 3.461082 4.288159 3.773764 2.456290 2.626853 14 H 3.366166 4.183754 4.034492 2.625511 4.113013 15 H 3.936136 4.972832 4.161460 3.780706 4.547584 16 H 2.782077 3.781873 2.618601 4.004770 4.429594 17 C 3.906174 4.702773 4.241433 4.557182 5.762849 18 H 4.718725 5.614114 4.933955 5.242116 6.331068 19 H 4.222957 4.893458 4.446768 5.243964 6.350459 20 H 4.224274 4.891074 4.793119 4.470911 6.004296 21 H 2.163407 2.480122 3.069500 2.625934 4.153042 22 H 2.164690 2.503509 2.486356 3.785022 4.611954 11 12 13 14 15 11 H 0.000000 12 H 3.484389 0.000000 13 H 3.507639 1.761031 0.000000 14 H 4.716866 3.068281 2.479462 0.000000 15 H 5.352005 2.481732 2.507255 1.754893 0.000000 16 H 5.016409 2.628558 3.788836 3.047032 2.465744 17 C 6.257540 4.246494 4.704694 2.744297 2.773306 18 H 6.938223 4.449782 4.895546 3.075799 2.571676 19 H 6.753811 4.941471 5.616990 3.759986 3.771519 20 H 6.432425 4.796360 4.890515 2.567518 3.153169 21 H 4.292950 4.037986 4.179896 2.644108 3.803442 22 H 4.741079 4.173005 4.976120 3.803887 4.306874 16 17 18 19 20 16 H 0.000000 17 C 2.141992 0.000000 18 H 2.491327 1.093405 0.000000 19 H 2.491095 1.093397 1.767262 0.000000 20 H 3.063011 1.094656 1.767095 1.767117 0.000000 21 H 3.047248 2.746929 3.762058 3.079674 2.570219 22 H 2.466874 2.774008 3.772570 2.573009 3.152906 21 22 21 H 0.000000 22 H 1.755115 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708485 -1.262276 0.165125 2 6 0 -1.435153 -0.004802 -0.335625 3 6 0 -0.721071 1.257011 0.172944 4 6 0 0.771000 1.266949 -0.180844 5 6 0 1.468284 0.012259 0.326810 6 6 0 0.782824 -1.249231 -0.194323 7 1 0 1.279017 -2.136445 0.213177 8 1 0 0.904558 -1.283941 -1.282985 9 1 0 1.432419 0.008258 1.424959 10 8 0 2.846099 0.083852 -0.087605 11 1 0 3.302841 -0.699049 0.243570 12 1 0 0.895472 1.315439 -1.268840 13 1 0 1.258992 2.151597 0.237786 14 1 0 -0.838462 1.315938 1.262528 15 1 0 -1.202631 2.149179 -0.238385 16 1 0 -1.373560 -0.001396 -1.432413 17 6 0 -2.914151 -0.013092 0.055731 18 1 0 -3.431344 0.869395 -0.330614 19 1 0 -3.423090 -0.897839 -0.336342 20 1 0 -3.029600 -0.017133 1.144275 21 1 0 -0.821622 -1.328105 1.254766 22 1 0 -1.181265 -2.157627 -0.249553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1937091 1.3221200 1.0769127 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.7229397668 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 1.34D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562432/Gau-17829.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000014 -0.000001 Ang= -0.00 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= 6642432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1473 886. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 1267 565. Error on total polarization charges = 0.01543 SCF Done: E(RB3LYP) = -350.527242505 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0046 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 0.000018767 0.000041806 -0.000042162 2 6 -0.000009165 -0.000018064 0.000017425 3 6 -0.000002933 0.000005627 0.000013059 4 6 0.000001020 0.000002527 0.000032361 5 6 0.000378648 0.000429924 -0.000190550 6 6 -0.000130908 -0.000071180 -0.000009315 7 1 0.000011848 0.000007294 0.000023957 8 1 0.000007908 -0.000010435 -0.000006207 9 1 -0.000038670 -0.000054695 0.000017950 10 8 -0.000258908 -0.000390107 0.000206160 11 1 -0.000000751 0.000025347 -0.000050046 12 1 0.000004262 -0.000017567 0.000007888 13 1 -0.000028628 -0.000000281 -0.000001519 14 1 -0.000011483 0.000028881 0.000005802 15 1 0.000017070 0.000006265 -0.000027711 16 1 0.000016370 -0.000028077 -0.000007499 17 6 -0.000016002 -0.000006444 0.000015978 18 1 0.000003105 -0.000001052 -0.000027404 19 1 0.000030584 -0.000001063 0.000007609 20 1 -0.000011589 0.000027736 0.000008167 21 1 -0.000012216 0.000020786 0.000007271 22 1 0.000031674 0.000002772 -0.000001213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429924 RMS 0.000100955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000473336 RMS 0.000044146 Search for a local minimum. Step number 7 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.59D-06 DEPred=-2.61D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-02 DXNew= 8.4853D-01 1.1818D-01 Trust test= 1.38D+00 RLast= 3.94D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00255 0.00273 0.00471 0.00479 0.00578 Eigenvalues --- 0.01816 0.01920 0.03610 0.03657 0.03853 Eigenvalues --- 0.04468 0.04525 0.04748 0.04756 0.04904 Eigenvalues --- 0.05403 0.05446 0.05462 0.05569 0.06031 Eigenvalues --- 0.06283 0.07616 0.08033 0.08122 0.08244 Eigenvalues --- 0.08413 0.08784 0.09102 0.12222 0.13391 Eigenvalues --- 0.15590 0.15762 0.16000 0.16017 0.16106 Eigenvalues --- 0.16444 0.18369 0.20717 0.26585 0.27389 Eigenvalues --- 0.27701 0.28492 0.28782 0.29182 0.29315 Eigenvalues --- 0.31429 0.31806 0.31910 0.31933 0.31954 Eigenvalues --- 0.31987 0.32011 0.32038 0.32080 0.32107 Eigenvalues --- 0.32143 0.32192 0.32798 0.43710 0.59980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.03801500D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58865 -0.93594 0.18965 0.21284 -0.05231 RFO-DIIS coefs: -0.00290 Iteration 1 RMS(Cart)= 0.00051514 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90308 0.00002 -0.00004 0.00009 0.00004 2.90312 R2 2.89898 -0.00007 -0.00003 -0.00022 -0.00025 2.89873 R3 2.07393 -0.00003 -0.00007 -0.00000 -0.00007 2.07385 R4 2.06762 -0.00003 -0.00012 0.00004 -0.00008 2.06754 R5 2.90350 -0.00000 -0.00007 0.00001 -0.00007 2.90343 R6 2.07590 -0.00003 -0.00004 -0.00005 -0.00009 2.07581 R7 2.89113 -0.00002 -0.00006 -0.00000 -0.00006 2.89108 R8 2.89784 -0.00003 0.00015 -0.00018 -0.00003 2.89781 R9 2.07392 -0.00003 -0.00004 -0.00005 -0.00009 2.07383 R10 2.06755 -0.00003 -0.00012 0.00005 -0.00007 2.06748 R11 2.87720 0.00002 -0.00001 0.00016 0.00015 2.87736 R12 2.07145 -0.00001 -0.00001 -0.00002 -0.00004 2.07142 R13 2.06663 -0.00003 -0.00003 -0.00001 -0.00004 2.06659 R14 2.88627 0.00007 0.00040 0.00004 0.00044 2.88671 R15 2.07632 0.00002 0.00015 0.00003 0.00018 2.07651 R16 2.72228 -0.00047 -0.00153 -0.00030 -0.00183 2.72045 R17 2.06958 -0.00002 -0.00004 0.00001 -0.00003 2.06955 R18 2.07113 -0.00001 0.00000 -0.00002 -0.00002 2.07111 R19 1.82358 0.00005 -0.00001 0.00007 0.00006 1.82364 R20 2.06624 -0.00003 -0.00005 -0.00002 -0.00007 2.06617 R21 2.06622 -0.00003 -0.00003 -0.00004 -0.00007 2.06615 R22 2.06860 -0.00003 -0.00004 -0.00004 -0.00009 2.06851 A1 1.95681 0.00001 -0.00004 0.00006 0.00003 1.95683 A2 1.90072 -0.00000 -0.00003 0.00002 -0.00000 1.90071 A3 1.91973 0.00001 0.00020 -0.00010 0.00010 1.91983 A4 1.91066 -0.00000 0.00001 -0.00001 -0.00001 1.91066 A5 1.91581 -0.00001 -0.00020 0.00008 -0.00012 1.91570 A6 1.85737 -0.00000 0.00007 -0.00007 -0.00000 1.85737 A7 1.92249 0.00000 -0.00003 0.00005 0.00002 1.92251 A8 1.87702 -0.00000 0.00001 -0.00001 -0.00000 1.87702 A9 1.94922 0.00001 0.00006 0.00004 0.00009 1.94931 A10 1.87745 -0.00000 0.00005 -0.00012 -0.00007 1.87738 A11 1.94880 -0.00000 0.00001 0.00003 0.00004 1.94884 A12 1.88559 -0.00000 -0.00010 0.00001 -0.00009 1.88549 A13 1.96185 0.00001 0.00007 -0.00000 0.00006 1.96192 A14 1.89970 -0.00000 0.00004 -0.00005 -0.00001 1.89969 A15 1.91843 0.00001 0.00011 0.00004 0.00015 1.91858 A16 1.91005 -0.00001 -0.00007 -0.00003 -0.00010 1.90995 A17 1.91372 -0.00001 -0.00019 0.00006 -0.00013 1.91359 A18 1.85708 0.00000 0.00004 -0.00002 0.00002 1.85710 A19 1.94265 -0.00001 -0.00011 0.00012 0.00001 1.94265 A20 1.91746 -0.00001 -0.00007 -0.00001 -0.00008 1.91738 A21 1.92954 -0.00000 -0.00014 -0.00001 -0.00015 1.92939 A22 1.89166 0.00001 0.00030 -0.00010 0.00019 1.89186 A23 1.91200 0.00000 0.00019 -0.00009 0.00010 1.91210 A24 1.86867 -0.00000 -0.00017 0.00010 -0.00007 1.86860 A25 1.94049 -0.00001 -0.00031 -0.00004 -0.00035 1.94014 A26 1.89789 0.00000 -0.00040 -0.00003 -0.00042 1.89747 A27 1.87669 -0.00001 0.00030 -0.00005 0.00025 1.87695 A28 1.90007 -0.00002 -0.00046 -0.00015 -0.00062 1.89946 A29 1.95210 0.00001 0.00025 0.00004 0.00030 1.95240 A30 1.89539 0.00003 0.00064 0.00023 0.00086 1.89625 A31 1.94266 -0.00000 0.00020 -0.00006 0.00014 1.94281 A32 1.92450 0.00001 0.00008 -0.00002 0.00006 1.92456 A33 1.91819 0.00000 -0.00002 0.00008 0.00006 1.91824 A34 1.91645 -0.00001 -0.00023 0.00002 -0.00022 1.91623 A35 1.89149 0.00000 0.00002 -0.00005 -0.00003 1.89147 A36 1.86880 -0.00000 -0.00006 0.00003 -0.00003 1.86878 A37 1.88982 0.00004 0.00049 0.00018 0.00067 1.89050 A38 1.94175 0.00000 0.00002 -0.00000 0.00002 1.94178 A39 1.94189 -0.00000 -0.00001 0.00002 0.00001 1.94190 A40 1.93515 -0.00000 0.00018 -0.00016 0.00002 1.93517 A41 1.88201 0.00000 -0.00013 0.00012 -0.00001 1.88199 A42 1.88017 0.00000 -0.00003 0.00002 -0.00001 1.88015 A43 1.88021 0.00000 -0.00004 0.00001 -0.00003 1.88019 D1 -0.94287 0.00000 0.00019 0.00002 0.00021 -0.94266 D2 1.09835 -0.00000 0.00025 -0.00011 0.00013 1.09848 D3 -3.11890 -0.00000 0.00016 -0.00009 0.00007 -3.11883 D4 1.17421 0.00000 0.00016 0.00006 0.00021 1.17443 D5 -3.06775 -0.00000 0.00021 -0.00007 0.00014 -3.06761 D6 -1.00182 -0.00000 0.00013 -0.00005 0.00008 -1.00174 D7 -3.07977 0.00000 0.00034 -0.00007 0.00027 -3.07950 D8 -1.03855 0.00000 0.00039 -0.00019 0.00020 -1.03835 D9 1.02739 0.00000 0.00031 -0.00017 0.00013 1.02752 D10 0.96796 -0.00000 -0.00007 0.00009 0.00002 0.96798 D11 3.09932 -0.00001 -0.00017 0.00006 -0.00012 3.09920 D12 -1.12766 -0.00000 -0.00021 0.00013 -0.00008 -1.12774 D13 -1.14339 -0.00000 -0.00001 0.00002 0.00001 -1.14338 D14 0.98797 -0.00001 -0.00012 -0.00001 -0.00013 0.98784 D15 3.04417 -0.00000 -0.00015 0.00007 -0.00009 3.04408 D16 3.10708 0.00001 0.00002 0.00007 0.00008 3.10716 D17 -1.04475 0.00000 -0.00009 0.00004 -0.00005 -1.04480 D18 1.01145 0.00001 -0.00013 0.00011 -0.00001 1.01144 D19 0.94120 -0.00000 0.00013 -0.00022 -0.00009 0.94111 D20 -1.17768 -0.00000 0.00015 -0.00015 -0.00000 -1.17769 D21 3.07796 -0.00001 0.00001 -0.00012 -0.00011 3.07785 D22 -1.09975 -0.00000 0.00010 -0.00016 -0.00006 -1.09981 D23 3.06455 0.00000 0.00012 -0.00009 0.00003 3.06458 D24 1.03701 -0.00000 -0.00001 -0.00006 -0.00007 1.03693 D25 3.11747 0.00000 0.00019 -0.00011 0.00007 3.11754 D26 0.99859 0.00001 0.00021 -0.00004 0.00016 0.99875 D27 -1.02896 0.00000 0.00007 -0.00001 0.00006 -1.02890 D28 -3.11073 0.00000 0.00031 -0.00021 0.00010 -3.11063 D29 -1.01181 0.00000 0.00015 -0.00005 0.00010 -1.01171 D30 1.08039 0.00000 0.00021 -0.00012 0.00009 1.08048 D31 1.01118 -0.00000 0.00029 -0.00032 -0.00003 1.01115 D32 3.11009 -0.00000 0.00014 -0.00016 -0.00002 3.11007 D33 -1.08088 -0.00000 0.00020 -0.00024 -0.00004 -1.08092 D34 -1.04992 0.00000 0.00029 -0.00020 0.00009 -1.04983 D35 1.04900 0.00000 0.00013 -0.00004 0.00010 1.04909 D36 3.14120 0.00000 0.00019 -0.00011 0.00008 3.14129 D37 -0.96274 -0.00000 -0.00043 0.00019 -0.00024 -0.96298 D38 1.13260 0.00001 -0.00017 0.00013 -0.00004 1.13256 D39 -3.09193 -0.00000 -0.00050 0.00023 -0.00027 -3.09220 D40 1.15022 -0.00000 -0.00037 0.00010 -0.00027 1.14994 D41 -3.03762 0.00001 -0.00012 0.00004 -0.00008 -3.03770 D42 -0.97897 -0.00000 -0.00045 0.00014 -0.00031 -0.97928 D43 -3.10216 -0.00001 -0.00048 0.00009 -0.00038 -3.10254 D44 -1.00681 -0.00000 -0.00022 0.00003 -0.00019 -1.00700 D45 1.05183 -0.00001 -0.00055 0.00013 -0.00042 1.05142 D46 0.96509 -0.00001 0.00021 -0.00005 0.00016 0.96525 D47 -1.12663 0.00002 0.00123 0.00018 0.00141 -1.12522 D48 3.10740 -0.00001 0.00053 -0.00005 0.00048 3.10788 D49 -1.14545 -0.00001 0.00017 -0.00003 0.00013 -1.14532 D50 3.04601 0.00002 0.00119 0.00019 0.00138 3.04739 D51 0.99686 -0.00000 0.00048 -0.00004 0.00045 0.99731 D52 3.10442 -0.00001 0.00009 -0.00004 0.00005 3.10446 D53 1.01269 0.00002 0.00112 0.00018 0.00130 1.01399 D54 -1.03646 -0.00001 0.00041 -0.00005 0.00036 -1.03609 D55 -0.96960 0.00000 -0.00012 -0.00002 -0.00015 -0.96975 D56 -3.10561 -0.00000 -0.00020 0.00003 -0.00017 -3.10578 D57 1.14174 0.00000 -0.00001 0.00001 -0.00001 1.14174 D58 1.12083 -0.00002 -0.00111 -0.00017 -0.00128 1.11954 D59 -1.01519 -0.00002 -0.00119 -0.00012 -0.00131 -1.01650 D60 -3.05102 -0.00001 -0.00100 -0.00015 -0.00114 -3.05216 D61 -3.06784 0.00001 -0.00047 0.00004 -0.00043 -3.06827 D62 1.07933 0.00001 -0.00054 0.00009 -0.00045 1.07888 D63 -0.95650 0.00002 -0.00035 0.00007 -0.00029 -0.95678 D64 3.12276 0.00002 0.00383 0.00006 0.00389 3.12665 D65 -1.02529 0.00000 0.00380 0.00000 0.00381 -1.02149 D66 1.07197 0.00001 0.00380 -0.00001 0.00379 1.07577 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000044 0.000300 YES Maximum Displacement 0.003945 0.001800 NO RMS Displacement 0.000515 0.001200 YES Predicted change in Energy=-4.781643D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008663 0.001390 0.005722 2 6 0 -0.008387 -0.015254 1.541897 3 6 0 1.433771 0.008952 2.071247 4 6 0 2.246123 1.178071 1.501389 5 6 0 2.231899 1.171479 -0.021162 6 6 0 0.802249 1.174480 -0.559307 7 1 0 0.817829 1.132753 -1.653562 8 1 0 0.330048 2.123318 -0.280173 9 1 0 2.742023 0.264681 -0.374630 10 8 0 2.974971 2.321058 -0.466987 11 1 0 2.984579 2.320423 -1.431967 12 1 0 1.823600 2.128575 1.847153 13 1 0 3.279147 1.137509 1.857978 14 1 0 1.923365 -0.937690 1.809508 15 1 0 1.429028 0.062547 3.163984 16 1 0 -0.502271 0.904687 1.883113 17 6 0 -0.792831 -1.206817 2.094522 18 1 0 -0.814493 -1.194529 3.187608 19 1 0 -1.826782 -1.200058 1.739085 20 1 0 -0.338734 -2.152096 1.780810 21 1 0 0.411906 -0.943929 -0.360146 22 1 0 -1.035976 0.047926 -0.367780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536265 0.000000 3 C 2.519338 1.536430 0.000000 4 C 2.950535 2.551172 1.533457 0.000000 5 C 2.527835 2.978316 2.523222 1.522632 0.000000 6 C 1.533941 2.547087 2.945690 2.516198 1.527583 7 H 2.171704 3.494498 3.939101 3.463495 2.160051 8 H 2.167727 2.829835 3.349316 2.781870 2.142457 9 H 2.789313 3.363955 2.785540 2.144679 1.098840 10 O 3.808726 4.288869 3.763477 2.390009 1.439601 11 H 4.050230 4.822561 4.474417 3.233398 1.969002 12 H 3.357525 2.836434 2.166791 1.096146 2.138538 13 H 3.940979 3.498092 2.173600 1.093590 2.151523 14 H 2.805040 2.157352 1.097425 2.162303 2.809829 15 H 3.470636 2.168728 1.094061 2.162466 3.466913 16 H 2.141073 1.098472 2.141494 2.788211 3.342623 17 C 2.537275 1.529892 2.537005 3.908291 4.391059 18 H 3.493420 2.179188 2.783760 4.223734 5.017440 19 H 2.784525 2.179268 3.493315 4.722346 5.019517 20 H 2.810229 2.175386 2.810028 4.224875 4.571805 21 H 1.097436 2.157974 2.804258 3.366385 2.811091 22 H 1.094093 2.169516 3.471314 3.942486 3.472970 6 7 8 9 10 6 C 0.000000 7 H 1.095161 0.000000 8 H 1.095985 1.762199 0.000000 9 H 2.150480 2.468144 3.046486 0.000000 10 O 2.458432 2.733732 2.658876 2.071589 0.000000 11 H 2.614820 2.480819 2.900347 2.324407 0.965028 12 H 2.782895 3.776009 2.599277 3.042026 2.591901 13 H 3.461164 4.288242 3.773684 2.456598 2.626552 14 H 3.365924 4.183515 4.034252 2.624187 4.111903 15 H 3.936006 4.972691 4.161340 3.779762 4.546951 16 H 2.782081 3.781898 2.618706 4.004055 4.429480 17 C 3.906105 4.702760 4.241442 4.556008 5.762254 18 H 4.718626 5.614058 4.933922 5.240958 6.330518 19 H 4.222895 4.893469 4.446813 5.242827 6.349949 20 H 4.224227 4.891093 4.793129 4.469653 6.003528 21 H 2.163258 2.479981 3.069381 2.624955 4.152211 22 H 2.164458 2.503334 2.486151 3.784218 4.611363 11 12 13 14 15 11 H 0.000000 12 H 3.483864 0.000000 13 H 3.508532 1.760950 0.000000 14 H 4.716846 3.068118 2.479303 0.000000 15 H 5.351682 2.481573 2.506817 1.754836 0.000000 16 H 5.015195 2.628473 3.788662 3.046880 2.465714 17 C 6.256706 4.246380 4.704554 2.744337 2.773390 18 H 6.937457 4.449649 4.895325 3.075873 2.571806 19 H 6.752670 4.941333 5.616838 3.759973 3.771579 20 H 6.431933 4.796273 4.890452 2.567625 3.153220 21 H 4.292253 4.037986 4.180135 2.644229 3.803554 22 H 4.739367 4.172793 4.976090 3.803908 4.306950 16 17 18 19 20 16 H 0.000000 17 C 2.141861 0.000000 18 H 2.491164 1.093370 0.000000 19 H 2.490990 1.093359 1.767195 0.000000 20 H 3.062864 1.094611 1.767021 1.767033 0.000000 21 H 3.047182 2.746980 3.762103 3.079627 2.570374 22 H 2.466860 2.774243 3.772735 2.573270 3.153202 21 22 21 H 0.000000 22 H 1.755049 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708320 -1.262332 0.165019 2 6 0 -1.435120 -0.004832 -0.335545 3 6 0 -0.720952 1.256963 0.172839 4 6 0 0.771054 1.266952 -0.181151 5 6 0 1.468572 0.012397 0.326754 6 6 0 0.782840 -1.249183 -0.194490 7 1 0 1.279176 -2.136324 0.212954 8 1 0 0.904567 -1.283850 -1.283142 9 1 0 1.431351 0.008351 1.424956 10 8 0 2.845612 0.083962 -0.086875 11 1 0 3.302020 -0.700440 0.241282 12 1 0 0.895284 1.315373 -1.269158 13 1 0 1.258860 2.151801 0.237210 14 1 0 -0.838078 1.315876 1.262404 15 1 0 -1.202432 2.149186 -0.238359 16 1 0 -1.373730 -0.001377 -1.432295 17 6 0 -2.914054 -0.013090 0.055937 18 1 0 -3.431276 0.869353 -0.330373 19 1 0 -3.423031 -0.897815 -0.336031 20 1 0 -3.029418 -0.017095 1.144444 21 1 0 -0.821375 -1.328288 1.254622 22 1 0 -1.180941 -2.157695 -0.249702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1937491 1.3223313 1.0770429 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.7460586089 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 1.34D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562432/Gau-17829.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000004 -0.000003 -0.000003 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= 6633507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1478. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1460 146. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1465 451. Error on total polarization charges = 0.01543 SCF Done: E(RB3LYP) = -350.527243193 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0046 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 0.000020518 0.000026362 -0.000014314 2 6 -0.000014054 -0.000005655 0.000014191 3 6 0.000019284 0.000016006 -0.000010215 4 6 -0.000008730 -0.000010800 0.000035223 5 6 0.000042792 0.000049475 -0.000046659 6 6 -0.000027681 -0.000019024 0.000003524 7 1 0.000001816 0.000000830 0.000003875 8 1 0.000002595 0.000001768 -0.000003030 9 1 -0.000002860 -0.000004278 0.000000801 10 8 -0.000029498 -0.000045026 0.000049908 11 1 -0.000000116 -0.000001677 -0.000018853 12 1 0.000000269 0.000002583 -0.000006669 13 1 -0.000002919 0.000000942 -0.000008144 14 1 -0.000000066 -0.000003112 0.000005041 15 1 -0.000000908 -0.000000580 -0.000003214 16 1 0.000001528 0.000001967 -0.000004697 17 6 -0.000011094 -0.000005594 0.000005203 18 1 0.000004824 0.000002367 -0.000005367 19 1 0.000007136 0.000001197 -0.000001084 20 1 0.000001905 0.000001500 -0.000000520 21 1 -0.000003878 -0.000002625 0.000000918 22 1 -0.000000862 -0.000006626 0.000004082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049908 RMS 0.000016473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061932 RMS 0.000006796 Search for a local minimum. Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -6.89D-07 DEPred=-4.78D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 7.91D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00258 0.00273 0.00471 0.00476 0.00586 Eigenvalues --- 0.01824 0.01917 0.03604 0.03634 0.03857 Eigenvalues --- 0.04483 0.04511 0.04728 0.04763 0.04843 Eigenvalues --- 0.05418 0.05451 0.05463 0.05488 0.05982 Eigenvalues --- 0.06285 0.07609 0.08009 0.08127 0.08242 Eigenvalues --- 0.08488 0.08763 0.09155 0.12252 0.13434 Eigenvalues --- 0.15357 0.15687 0.16000 0.16004 0.16134 Eigenvalues --- 0.16259 0.18389 0.20471 0.25931 0.27379 Eigenvalues --- 0.27699 0.28351 0.28779 0.29200 0.29645 Eigenvalues --- 0.31335 0.31806 0.31871 0.31932 0.31945 Eigenvalues --- 0.31986 0.32007 0.32050 0.32059 0.32127 Eigenvalues --- 0.32141 0.32201 0.32757 0.34550 0.59589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-2.15510646D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.09961 -0.11341 0.00678 0.00702 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006323 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90312 0.00001 0.00001 0.00001 0.00002 2.90314 R2 2.89873 -0.00002 -0.00003 -0.00004 -0.00007 2.89866 R3 2.07385 0.00000 -0.00001 0.00001 0.00000 2.07385 R4 2.06754 -0.00000 -0.00001 0.00000 -0.00000 2.06753 R5 2.90343 0.00001 -0.00000 0.00002 0.00002 2.90345 R6 2.07581 -0.00000 -0.00001 0.00001 -0.00000 2.07581 R7 2.89108 -0.00000 -0.00001 -0.00000 -0.00001 2.89107 R8 2.89781 -0.00002 -0.00001 -0.00005 -0.00006 2.89775 R9 2.07383 0.00000 -0.00001 0.00001 0.00000 2.07384 R10 2.06748 -0.00000 -0.00001 -0.00001 -0.00001 2.06746 R11 2.87736 0.00001 0.00002 0.00004 0.00006 2.87741 R12 2.07142 -0.00000 -0.00000 0.00000 -0.00000 2.07141 R13 2.06659 -0.00001 -0.00001 -0.00001 -0.00001 2.06657 R14 2.88671 0.00001 0.00004 0.00002 0.00007 2.88678 R15 2.07651 0.00000 0.00001 0.00000 0.00002 2.07652 R16 2.72045 -0.00006 -0.00017 -0.00008 -0.00025 2.72020 R17 2.06955 -0.00000 -0.00000 -0.00001 -0.00001 2.06954 R18 2.07111 -0.00000 -0.00000 0.00000 -0.00000 2.07111 R19 1.82364 0.00002 0.00001 0.00002 0.00003 1.82367 R20 2.06617 -0.00001 -0.00001 -0.00001 -0.00002 2.06615 R21 2.06615 -0.00001 -0.00001 -0.00001 -0.00002 2.06613 R22 2.06851 -0.00000 -0.00001 0.00001 -0.00000 2.06851 A1 1.95683 0.00000 0.00001 0.00003 0.00004 1.95687 A2 1.90071 -0.00000 -0.00000 -0.00002 -0.00002 1.90069 A3 1.91983 -0.00001 0.00000 -0.00005 -0.00005 1.91978 A4 1.91066 0.00000 0.00000 0.00002 0.00002 1.91068 A5 1.91570 0.00000 -0.00001 0.00006 0.00005 1.91575 A6 1.85737 -0.00000 -0.00000 -0.00004 -0.00005 1.85732 A7 1.92251 -0.00000 0.00000 -0.00001 -0.00001 1.92250 A8 1.87702 -0.00000 -0.00000 -0.00003 -0.00003 1.87698 A9 1.94931 0.00000 0.00001 -0.00002 -0.00001 1.94930 A10 1.87738 0.00000 -0.00001 0.00002 0.00001 1.87739 A11 1.94884 -0.00000 0.00000 -0.00000 0.00000 1.94884 A12 1.88549 0.00000 -0.00000 0.00005 0.00004 1.88554 A13 1.96192 0.00000 0.00001 0.00000 0.00001 1.96193 A14 1.89969 -0.00000 -0.00000 0.00002 0.00002 1.89970 A15 1.91858 -0.00000 0.00001 -0.00004 -0.00003 1.91856 A16 1.90995 0.00000 -0.00001 0.00005 0.00004 1.90998 A17 1.91359 0.00000 -0.00001 -0.00000 -0.00001 1.91357 A18 1.85710 -0.00000 -0.00000 -0.00003 -0.00003 1.85707 A19 1.94265 -0.00000 0.00001 0.00002 0.00003 1.94268 A20 1.91738 0.00001 -0.00001 0.00005 0.00004 1.91742 A21 1.92939 0.00000 -0.00001 0.00004 0.00002 1.92942 A22 1.89186 -0.00000 0.00001 -0.00006 -0.00005 1.89180 A23 1.91210 -0.00000 0.00000 -0.00006 -0.00006 1.91205 A24 1.86860 0.00000 -0.00000 0.00002 0.00001 1.86861 A25 1.94014 -0.00000 -0.00003 -0.00002 -0.00005 1.94009 A26 1.89747 0.00000 -0.00003 0.00001 -0.00003 1.89744 A27 1.87695 -0.00001 0.00002 -0.00007 -0.00006 1.87689 A28 1.89946 -0.00000 -0.00006 0.00001 -0.00005 1.89941 A29 1.95240 0.00001 0.00002 0.00006 0.00008 1.95248 A30 1.89625 0.00000 0.00008 0.00002 0.00011 1.89636 A31 1.94281 -0.00000 0.00001 -0.00002 -0.00001 1.94280 A32 1.92456 0.00000 0.00001 0.00001 0.00002 1.92458 A33 1.91824 0.00000 0.00001 0.00004 0.00005 1.91830 A34 1.91623 -0.00000 -0.00002 -0.00001 -0.00004 1.91619 A35 1.89147 -0.00000 -0.00001 -0.00001 -0.00001 1.89145 A36 1.86878 -0.00000 -0.00000 -0.00001 -0.00001 1.86876 A37 1.89050 -0.00000 0.00006 -0.00002 0.00004 1.89054 A38 1.94178 -0.00000 -0.00000 -0.00002 -0.00002 1.94175 A39 1.94190 -0.00000 0.00000 -0.00001 -0.00001 1.94189 A40 1.93517 -0.00000 -0.00000 -0.00002 -0.00002 1.93515 A41 1.88199 0.00001 0.00000 0.00004 0.00004 1.88203 A42 1.88015 0.00000 -0.00000 0.00001 0.00001 1.88016 A43 1.88019 0.00000 -0.00000 0.00001 0.00001 1.88019 D1 -0.94266 -0.00000 0.00002 0.00000 0.00003 -0.94264 D2 1.09848 -0.00000 0.00001 0.00000 0.00001 1.09850 D3 -3.11883 0.00000 0.00001 0.00003 0.00004 -3.11879 D4 1.17443 0.00000 0.00003 0.00004 0.00006 1.17449 D5 -3.06761 0.00000 0.00002 0.00003 0.00005 -3.06756 D6 -1.00174 0.00000 0.00001 0.00006 0.00008 -1.00166 D7 -3.07950 -0.00000 0.00002 -0.00005 -0.00003 -3.07953 D8 -1.03835 -0.00000 0.00001 -0.00006 -0.00004 -1.03840 D9 1.02752 -0.00000 0.00001 -0.00003 -0.00002 1.02750 D10 0.96798 0.00000 0.00000 0.00002 0.00002 0.96800 D11 3.09920 0.00000 -0.00001 -0.00001 -0.00002 3.09919 D12 -1.12774 0.00000 -0.00000 0.00001 0.00001 -1.12773 D13 -1.14338 0.00000 0.00000 0.00001 0.00001 -1.14337 D14 0.98784 -0.00000 -0.00001 -0.00001 -0.00003 0.98782 D15 3.04408 0.00000 -0.00001 0.00001 0.00000 3.04408 D16 3.10716 -0.00000 0.00001 0.00002 0.00003 3.10719 D17 -1.04480 -0.00000 -0.00000 -0.00001 -0.00001 -1.04481 D18 1.01144 0.00000 0.00000 0.00001 0.00001 1.01145 D19 0.94111 -0.00000 -0.00002 -0.00004 -0.00006 0.94105 D20 -1.17769 -0.00000 -0.00002 -0.00011 -0.00013 -1.17781 D21 3.07785 -0.00000 -0.00002 -0.00006 -0.00008 3.07777 D22 -1.09981 0.00000 -0.00002 -0.00000 -0.00002 -1.09983 D23 3.06458 -0.00000 -0.00001 -0.00008 -0.00009 3.06450 D24 1.03693 0.00000 -0.00001 -0.00003 -0.00005 1.03689 D25 3.11754 -0.00000 -0.00001 -0.00007 -0.00008 3.11746 D26 0.99875 -0.00000 -0.00000 -0.00015 -0.00015 0.99860 D27 -1.02890 -0.00000 -0.00001 -0.00010 -0.00011 -1.02900 D28 -3.11063 -0.00000 0.00000 -0.00004 -0.00004 -3.11067 D29 -1.01171 0.00000 0.00001 -0.00002 -0.00001 -1.01172 D30 1.08048 0.00000 0.00001 -0.00003 -0.00002 1.08046 D31 1.01115 -0.00000 -0.00001 -0.00001 -0.00002 1.01113 D32 3.11007 0.00000 -0.00000 0.00001 0.00001 3.11008 D33 -1.08092 0.00000 -0.00001 0.00001 0.00000 -1.08092 D34 -1.04983 -0.00000 0.00000 -0.00006 -0.00006 -1.04989 D35 1.04909 -0.00000 0.00001 -0.00004 -0.00003 1.04906 D36 3.14129 -0.00000 0.00000 -0.00004 -0.00004 3.14125 D37 -0.96298 0.00000 -0.00001 0.00001 0.00000 -0.96298 D38 1.13256 -0.00000 0.00001 -0.00003 -0.00002 1.13254 D39 -3.09220 0.00000 -0.00001 0.00005 0.00004 -3.09216 D40 1.14994 0.00000 -0.00001 0.00006 0.00006 1.15000 D41 -3.03770 -0.00000 0.00001 0.00003 0.00004 -3.03767 D42 -0.97928 0.00000 -0.00001 0.00010 0.00009 -0.97919 D43 -3.10254 0.00000 -0.00002 0.00006 0.00004 -3.10251 D44 -1.00700 -0.00000 -0.00001 0.00002 0.00002 -1.00699 D45 1.05142 0.00000 -0.00002 0.00009 0.00007 1.05149 D46 0.96525 0.00000 0.00000 0.00001 0.00002 0.96527 D47 -1.12522 0.00000 0.00011 0.00001 0.00012 -1.12510 D48 3.10788 0.00000 0.00002 0.00002 0.00004 3.10792 D49 -1.14532 -0.00000 -0.00000 -0.00002 -0.00002 -1.14534 D50 3.04739 -0.00000 0.00011 -0.00002 0.00009 3.04748 D51 0.99731 0.00000 0.00002 -0.00001 0.00001 0.99731 D52 3.10446 0.00000 -0.00001 0.00003 0.00002 3.10449 D53 1.01399 0.00000 0.00010 0.00003 0.00013 1.01413 D54 -1.03609 0.00000 0.00001 0.00004 0.00005 -1.03604 D55 -0.96975 -0.00000 -0.00001 -0.00000 -0.00001 -0.96976 D56 -3.10578 -0.00000 -0.00001 0.00001 -0.00001 -3.10579 D57 1.14174 -0.00000 0.00001 0.00003 0.00004 1.14178 D58 1.11954 -0.00000 -0.00010 -0.00000 -0.00011 1.11944 D59 -1.01650 -0.00000 -0.00011 0.00001 -0.00010 -1.01660 D60 -3.05216 -0.00000 -0.00009 0.00003 -0.00006 -3.05222 D61 -3.06827 0.00001 -0.00002 0.00007 0.00004 -3.06822 D62 1.07888 0.00001 -0.00003 0.00008 0.00005 1.07893 D63 -0.95678 0.00001 -0.00001 0.00010 0.00009 -0.95669 D64 3.12665 -0.00000 -0.00004 0.00002 -0.00002 3.12663 D65 -1.02149 -0.00000 -0.00005 -0.00002 -0.00007 -1.02156 D66 1.07577 0.00000 -0.00005 0.00004 -0.00001 1.07576 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000234 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-1.459952D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5363 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5339 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5364 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0985 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5299 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5335 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0974 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0941 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5226 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0961 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0936 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5276 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0988 -DE/DX = 0.0 ! ! R16 R(5,10) 1.4396 -DE/DX = -0.0001 ! ! R17 R(6,7) 1.0952 -DE/DX = 0.0 ! ! R18 R(6,8) 1.096 -DE/DX = 0.0 ! ! R19 R(10,11) 0.965 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0934 -DE/DX = 0.0 ! ! R21 R(17,19) 1.0934 -DE/DX = 0.0 ! ! R22 R(17,20) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.1183 -DE/DX = 0.0 ! ! A2 A(2,1,21) 108.9028 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.9982 -DE/DX = 0.0 ! ! A4 A(6,1,21) 109.4726 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.7614 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.4193 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.1519 -DE/DX = 0.0 ! ! A8 A(1,2,16) 107.545 -DE/DX = 0.0 ! ! A9 A(1,2,17) 111.6874 -DE/DX = 0.0 ! ! A10 A(3,2,16) 107.5662 -DE/DX = 0.0 ! ! A11 A(3,2,17) 111.6604 -DE/DX = 0.0 ! ! A12 A(16,2,17) 108.0309 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.4096 -DE/DX = 0.0 ! ! A14 A(2,3,14) 108.8441 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.9267 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.4318 -DE/DX = 0.0 ! ! A17 A(4,3,15) 109.6404 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.4038 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.3059 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.8578 -DE/DX = 0.0 ! ! A21 A(3,4,13) 110.5461 -DE/DX = 0.0 ! ! A22 A(5,4,12) 108.3954 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.5554 -DE/DX = 0.0 ! ! A24 A(12,4,13) 107.0629 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.1617 -DE/DX = 0.0 ! ! A26 A(4,5,9) 108.7169 -DE/DX = 0.0 ! ! A27 A(4,5,10) 107.5412 -DE/DX = 0.0 ! ! A28 A(6,5,9) 108.8309 -DE/DX = 0.0 ! ! A29 A(6,5,10) 111.8642 -DE/DX = 0.0 ! ! A30 A(9,5,10) 108.6471 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.3146 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.2691 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.9073 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.7919 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.3731 -DE/DX = 0.0 ! ! A36 A(7,6,8) 107.0731 -DE/DX = 0.0 ! ! A37 A(5,10,11) 108.3176 -DE/DX = 0.0 ! ! A38 A(2,17,18) 111.2556 -DE/DX = 0.0 ! ! A39 A(2,17,19) 111.2626 -DE/DX = 0.0 ! ! A40 A(2,17,20) 110.8771 -DE/DX = 0.0 ! ! A41 A(18,17,19) 107.8302 -DE/DX = 0.0 ! ! A42 A(18,17,20) 107.7249 -DE/DX = 0.0 ! ! A43 A(19,17,20) 107.7267 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.0106 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 62.9384 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -178.6959 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 67.2897 -DE/DX = 0.0 ! ! D5 D(21,1,2,16) -175.7613 -DE/DX = 0.0 ! ! D6 D(21,1,2,17) -57.3956 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -176.4422 -DE/DX = 0.0 ! ! D8 D(22,1,2,16) -59.4932 -DE/DX = 0.0 ! ! D9 D(22,1,2,17) 58.8725 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.4611 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.5714 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -64.6148 -DE/DX = 0.0 ! ! D13 D(21,1,6,5) -65.511 -DE/DX = 0.0 ! ! D14 D(21,1,6,7) 56.5993 -DE/DX = 0.0 ! ! D15 D(21,1,6,8) 174.4131 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 178.0271 -DE/DX = 0.0 ! ! D17 D(22,1,6,7) -59.8626 -DE/DX = 0.0 ! ! D18 D(22,1,6,8) 57.9512 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 53.9213 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) -67.4765 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) 176.3478 -DE/DX = 0.0 ! ! D22 D(16,2,3,4) -63.0145 -DE/DX = 0.0 ! ! D23 D(16,2,3,14) 175.5877 -DE/DX = 0.0 ! ! D24 D(16,2,3,15) 59.412 -DE/DX = 0.0 ! ! D25 D(17,2,3,4) 178.6221 -DE/DX = 0.0 ! ! D26 D(17,2,3,14) 57.2243 -DE/DX = 0.0 ! ! D27 D(17,2,3,15) -58.9514 -DE/DX = 0.0 ! ! D28 D(1,2,17,18) -178.226 -DE/DX = 0.0 ! ! D29 D(1,2,17,19) -57.9666 -DE/DX = 0.0 ! ! D30 D(1,2,17,20) 61.9072 -DE/DX = 0.0 ! ! D31 D(3,2,17,18) 57.9346 -DE/DX = 0.0 ! ! D32 D(3,2,17,19) 178.194 -DE/DX = 0.0 ! ! D33 D(3,2,17,20) -61.9322 -DE/DX = 0.0 ! ! D34 D(16,2,17,18) -60.1508 -DE/DX = 0.0 ! ! D35 D(16,2,17,19) 60.1086 -DE/DX = 0.0 ! ! D36 D(16,2,17,20) 179.9824 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -55.1746 -DE/DX = 0.0 ! ! D38 D(2,3,4,12) 64.891 -DE/DX = 0.0 ! ! D39 D(2,3,4,13) -177.1701 -DE/DX = 0.0 ! ! D40 D(14,3,4,5) 65.8868 -DE/DX = 0.0 ! ! D41 D(14,3,4,12) -174.0475 -DE/DX = 0.0 ! ! D42 D(14,3,4,13) -56.1087 -DE/DX = 0.0 ! ! D43 D(15,3,4,5) -177.7627 -DE/DX = 0.0 ! ! D44 D(15,3,4,12) -57.6971 -DE/DX = 0.0 ! ! D45 D(15,3,4,13) 60.2418 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 55.3048 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -64.4704 -DE/DX = 0.0 ! ! D48 D(3,4,5,10) 178.0682 -DE/DX = 0.0 ! ! D49 D(12,4,5,6) -65.622 -DE/DX = 0.0 ! ! D50 D(12,4,5,9) 174.6028 -DE/DX = 0.0 ! ! D51 D(12,4,5,10) 57.1414 -DE/DX = 0.0 ! ! D52 D(13,4,5,6) 177.8727 -DE/DX = 0.0 ! ! D53 D(13,4,5,9) 58.0975 -DE/DX = 0.0 ! ! D54 D(13,4,5,10) -59.3638 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) -55.5623 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -177.9483 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 65.4167 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) 64.1451 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) -58.2409 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -174.8759 -DE/DX = 0.0 ! ! D61 D(10,5,6,1) -175.7987 -DE/DX = 0.0 ! ! D62 D(10,5,6,7) 61.8153 -DE/DX = 0.0 ! ! D63 D(10,5,6,8) -54.8197 -DE/DX = 0.0 ! ! D64 D(4,5,10,11) 179.1436 -DE/DX = 0.0 ! ! D65 D(6,5,10,11) -58.5269 -DE/DX = 0.0 ! ! D66 D(9,5,10,11) 61.6369 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008663 0.001390 0.005722 2 6 0 -0.008387 -0.015254 1.541897 3 6 0 1.433771 0.008952 2.071247 4 6 0 2.246123 1.178071 1.501389 5 6 0 2.231899 1.171479 -0.021162 6 6 0 0.802249 1.174480 -0.559307 7 1 0 0.817829 1.132753 -1.653562 8 1 0 0.330048 2.123318 -0.280173 9 1 0 2.742023 0.264681 -0.374630 10 8 0 2.974971 2.321058 -0.466987 11 1 0 2.984579 2.320423 -1.431967 12 1 0 1.823600 2.128575 1.847153 13 1 0 3.279147 1.137509 1.857978 14 1 0 1.923365 -0.937690 1.809508 15 1 0 1.429028 0.062547 3.163984 16 1 0 -0.502271 0.904687 1.883113 17 6 0 -0.792831 -1.206817 2.094522 18 1 0 -0.814493 -1.194529 3.187608 19 1 0 -1.826782 -1.200058 1.739085 20 1 0 -0.338734 -2.152096 1.780810 21 1 0 0.411906 -0.943929 -0.360146 22 1 0 -1.035976 0.047926 -0.367780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536265 0.000000 3 C 2.519338 1.536430 0.000000 4 C 2.950535 2.551172 1.533457 0.000000 5 C 2.527835 2.978316 2.523222 1.522632 0.000000 6 C 1.533941 2.547087 2.945690 2.516198 1.527583 7 H 2.171704 3.494498 3.939101 3.463495 2.160051 8 H 2.167727 2.829835 3.349316 2.781870 2.142457 9 H 2.789313 3.363955 2.785540 2.144679 1.098840 10 O 3.808726 4.288869 3.763477 2.390009 1.439601 11 H 4.050230 4.822561 4.474417 3.233398 1.969002 12 H 3.357525 2.836434 2.166791 1.096146 2.138538 13 H 3.940979 3.498092 2.173600 1.093590 2.151523 14 H 2.805040 2.157352 1.097425 2.162303 2.809829 15 H 3.470636 2.168728 1.094061 2.162466 3.466913 16 H 2.141073 1.098472 2.141494 2.788211 3.342623 17 C 2.537275 1.529892 2.537005 3.908291 4.391059 18 H 3.493420 2.179188 2.783760 4.223734 5.017440 19 H 2.784525 2.179268 3.493315 4.722346 5.019517 20 H 2.810229 2.175386 2.810028 4.224875 4.571805 21 H 1.097436 2.157974 2.804258 3.366385 2.811091 22 H 1.094093 2.169516 3.471314 3.942486 3.472970 6 7 8 9 10 6 C 0.000000 7 H 1.095161 0.000000 8 H 1.095985 1.762199 0.000000 9 H 2.150480 2.468144 3.046486 0.000000 10 O 2.458432 2.733732 2.658876 2.071589 0.000000 11 H 2.614820 2.480819 2.900347 2.324407 0.965028 12 H 2.782895 3.776009 2.599277 3.042026 2.591901 13 H 3.461164 4.288242 3.773684 2.456598 2.626552 14 H 3.365924 4.183515 4.034252 2.624187 4.111903 15 H 3.936006 4.972691 4.161340 3.779762 4.546951 16 H 2.782081 3.781898 2.618706 4.004055 4.429480 17 C 3.906105 4.702760 4.241442 4.556008 5.762254 18 H 4.718626 5.614058 4.933922 5.240958 6.330518 19 H 4.222895 4.893469 4.446813 5.242827 6.349949 20 H 4.224227 4.891093 4.793129 4.469653 6.003528 21 H 2.163258 2.479981 3.069381 2.624955 4.152211 22 H 2.164458 2.503334 2.486151 3.784218 4.611363 11 12 13 14 15 11 H 0.000000 12 H 3.483864 0.000000 13 H 3.508532 1.760950 0.000000 14 H 4.716846 3.068118 2.479303 0.000000 15 H 5.351682 2.481573 2.506817 1.754836 0.000000 16 H 5.015195 2.628473 3.788662 3.046880 2.465714 17 C 6.256706 4.246380 4.704554 2.744337 2.773390 18 H 6.937457 4.449649 4.895325 3.075873 2.571806 19 H 6.752670 4.941333 5.616838 3.759973 3.771579 20 H 6.431933 4.796273 4.890452 2.567625 3.153220 21 H 4.292253 4.037986 4.180135 2.644229 3.803554 22 H 4.739367 4.172793 4.976090 3.803908 4.306950 16 17 18 19 20 16 H 0.000000 17 C 2.141861 0.000000 18 H 2.491164 1.093370 0.000000 19 H 2.490990 1.093359 1.767195 0.000000 20 H 3.062864 1.094611 1.767021 1.767033 0.000000 21 H 3.047182 2.746980 3.762103 3.079627 2.570374 22 H 2.466860 2.774243 3.772735 2.573270 3.153202 21 22 21 H 0.000000 22 H 1.755049 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708320 -1.262332 0.165019 2 6 0 -1.435120 -0.004832 -0.335545 3 6 0 -0.720952 1.256963 0.172839 4 6 0 0.771054 1.266952 -0.181151 5 6 0 1.468572 0.012397 0.326754 6 6 0 0.782840 -1.249183 -0.194490 7 1 0 1.279176 -2.136324 0.212954 8 1 0 0.904567 -1.283850 -1.283142 9 1 0 1.431351 0.008351 1.424956 10 8 0 2.845612 0.083962 -0.086875 11 1 0 3.302020 -0.700440 0.241282 12 1 0 0.895284 1.315373 -1.269158 13 1 0 1.258860 2.151801 0.237210 14 1 0 -0.838078 1.315876 1.262404 15 1 0 -1.202432 2.149186 -0.238359 16 1 0 -1.373730 -0.001377 -1.432295 17 6 0 -2.914054 -0.013090 0.055937 18 1 0 -3.431276 0.869353 -0.330373 19 1 0 -3.423031 -0.897815 -0.336031 20 1 0 -3.029418 -0.017095 1.144444 21 1 0 -0.821375 -1.328288 1.254622 22 1 0 -1.180941 -2.157695 -0.249702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1937491 1.3223313 1.0770429 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12636 -10.21720 -10.16831 -10.16220 -10.16193 Alpha occ. eigenvalues -- -10.16183 -10.16159 -10.15393 -1.02356 -0.83438 Alpha occ. eigenvalues -- -0.75937 -0.74464 -0.67152 -0.61806 -0.58716 Alpha occ. eigenvalues -- -0.55645 -0.51317 -0.47658 -0.44461 -0.44261 Alpha occ. eigenvalues -- -0.43219 -0.40115 -0.39785 -0.38164 -0.37822 Alpha occ. eigenvalues -- -0.35502 -0.34655 -0.33292 -0.32319 -0.31503 Alpha occ. eigenvalues -- -0.30070 -0.27825 Alpha virt. eigenvalues -- 0.00637 0.00928 0.01952 0.02320 0.03330 Alpha virt. eigenvalues -- 0.05024 0.05099 0.05861 0.06106 0.07124 Alpha virt. eigenvalues -- 0.07936 0.08473 0.09284 0.09739 0.09866 Alpha virt. eigenvalues -- 0.09967 0.11046 0.12598 0.13434 0.14024 Alpha virt. eigenvalues -- 0.14200 0.15370 0.15584 0.16620 0.17134 Alpha virt. eigenvalues -- 0.17300 0.18272 0.18994 0.19383 0.20091 Alpha virt. eigenvalues -- 0.20259 0.20881 0.21209 0.21843 0.22169 Alpha virt. eigenvalues -- 0.23608 0.24341 0.24704 0.25083 0.26528 Alpha virt. eigenvalues -- 0.27508 0.27867 0.28123 0.28966 0.29138 Alpha virt. eigenvalues -- 0.29385 0.29634 0.31087 0.31601 0.32339 Alpha virt. eigenvalues -- 0.33360 0.33946 0.36567 0.39245 0.41277 Alpha virt. eigenvalues -- 0.41857 0.42494 0.43521 0.45950 0.46817 Alpha virt. eigenvalues -- 0.46950 0.49427 0.52318 0.54174 0.54325 Alpha virt. eigenvalues -- 0.55666 0.55977 0.57667 0.57735 0.58398 Alpha virt. eigenvalues -- 0.59837 0.60850 0.62649 0.63275 0.64333 Alpha virt. eigenvalues -- 0.64603 0.64866 0.67664 0.68010 0.68522 Alpha virt. eigenvalues -- 0.69773 0.70051 0.71183 0.72270 0.73245 Alpha virt. eigenvalues -- 0.74294 0.74493 0.75425 0.75758 0.76497 Alpha virt. eigenvalues -- 0.84052 0.84868 0.85863 0.87420 0.88848 Alpha virt. eigenvalues -- 0.91183 0.92773 0.94433 0.94539 0.96203 Alpha virt. eigenvalues -- 0.99038 1.00679 1.02570 1.04612 1.05735 Alpha virt. eigenvalues -- 1.09702 1.09906 1.13200 1.14245 1.16176 Alpha virt. eigenvalues -- 1.18838 1.20897 1.22519 1.24388 1.26020 Alpha virt. eigenvalues -- 1.27468 1.27663 1.28095 1.29971 1.31041 Alpha virt. eigenvalues -- 1.32008 1.32468 1.33441 1.36058 1.36536 Alpha virt. eigenvalues -- 1.38259 1.40230 1.41366 1.42810 1.45807 Alpha virt. eigenvalues -- 1.47305 1.50087 1.51658 1.53238 1.56026 Alpha virt. eigenvalues -- 1.60652 1.61433 1.69290 1.74429 1.75149 Alpha virt. eigenvalues -- 1.76132 1.78107 1.79767 1.81271 1.85267 Alpha virt. eigenvalues -- 1.89733 1.94030 1.95434 1.97391 1.98347 Alpha virt. eigenvalues -- 2.00970 2.02110 2.05413 2.08172 2.13484 Alpha virt. eigenvalues -- 2.15991 2.17397 2.20735 2.21942 2.23106 Alpha virt. eigenvalues -- 2.23797 2.24494 2.27892 2.29330 2.32129 Alpha virt. eigenvalues -- 2.34248 2.34968 2.35967 2.36983 2.37238 Alpha virt. eigenvalues -- 2.39713 2.41486 2.41698 2.44859 2.46342 Alpha virt. eigenvalues -- 2.48071 2.53241 2.54206 2.58354 2.60565 Alpha virt. eigenvalues -- 2.66039 2.68088 2.69949 2.72273 2.73967 Alpha virt. eigenvalues -- 2.75640 2.76315 2.82755 2.84471 2.85064 Alpha virt. eigenvalues -- 2.87283 2.88008 2.88517 2.90795 2.95586 Alpha virt. eigenvalues -- 2.98726 3.01769 3.02749 3.04816 3.15915 Alpha virt. eigenvalues -- 3.24086 3.29460 3.29932 3.30638 3.33562 Alpha virt. eigenvalues -- 3.34194 3.36040 3.36749 3.38713 3.44156 Alpha virt. eigenvalues -- 3.44802 3.46199 3.50507 3.53065 3.53781 Alpha virt. eigenvalues -- 3.55714 3.57681 3.58773 3.59821 3.61063 Alpha virt. eigenvalues -- 3.62437 3.65373 3.66794 3.67055 3.70351 Alpha virt. eigenvalues -- 3.71280 3.73130 3.75325 3.76611 3.77141 Alpha virt. eigenvalues -- 3.79633 3.81696 3.84524 3.89092 3.96852 Alpha virt. eigenvalues -- 3.97526 4.03568 4.08078 4.18731 4.24251 Alpha virt. eigenvalues -- 4.26178 4.26654 4.27773 4.28488 4.29678 Alpha virt. eigenvalues -- 4.38961 4.40208 4.42119 4.52451 4.54299 Alpha virt. eigenvalues -- 4.57358 4.59685 5.10594 5.43342 5.81105 Alpha virt. eigenvalues -- 6.89447 7.01559 7.05972 7.17528 7.35476 Alpha virt. eigenvalues -- 23.85392 23.94331 23.96040 24.00460 24.00703 Alpha virt. eigenvalues -- 24.01648 24.14554 49.98989 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.829751 0.096830 -0.097312 0.014961 -0.071376 -0.297926 2 C 0.096830 4.986919 0.148698 0.108522 -0.060517 0.110597 3 C -0.097312 0.148698 5.403544 -0.075639 0.064468 0.097400 4 C 0.014961 0.108522 -0.075639 5.894316 -0.083073 -0.043255 5 C -0.071376 -0.060517 0.064468 -0.083073 5.126992 0.227988 6 C -0.297926 0.110597 0.097400 -0.043255 0.227988 5.685062 7 H -0.019367 0.000187 -0.007141 0.012496 -0.046696 0.424454 8 H -0.076281 0.003920 0.012390 -0.020158 -0.040324 0.462124 9 H 0.025397 0.004167 0.016075 -0.125973 0.511613 -0.089831 10 O 0.019164 0.000792 0.003074 -0.152255 0.296388 -0.055359 11 H 0.012747 -0.000140 -0.006507 0.033451 -0.004260 -0.037358 12 H 0.005245 0.004022 -0.067727 0.445506 -0.017428 -0.026358 13 H -0.005510 -0.001710 -0.017585 0.405790 -0.040457 0.020322 14 H -0.025243 -0.050591 0.460936 -0.066157 0.014978 0.009542 15 H 0.026213 -0.047805 0.402964 -0.009558 0.001251 -0.010573 16 H -0.055885 0.439132 -0.055577 -0.023380 0.022284 -0.020523 17 C 0.059224 0.109368 -0.022936 -0.070964 0.003691 -0.120757 18 H 0.026548 -0.044842 -0.018463 0.000558 0.000572 -0.000796 19 H -0.020602 -0.042611 0.027349 -0.001571 0.000547 0.002097 20 H -0.022844 -0.028041 -0.020889 -0.005586 0.000785 -0.003211 21 H 0.461930 -0.052776 -0.018174 0.009700 0.007211 -0.067478 22 H 0.375366 -0.039307 0.022638 -0.008775 0.005882 0.011975 7 8 9 10 11 12 1 C -0.019367 -0.076281 0.025397 0.019164 0.012747 0.005245 2 C 0.000187 0.003920 0.004167 0.000792 -0.000140 0.004022 3 C -0.007141 0.012390 0.016075 0.003074 -0.006507 -0.067727 4 C 0.012496 -0.020158 -0.125973 -0.152255 0.033451 0.445506 5 C -0.046696 -0.040324 0.511613 0.296388 -0.004260 -0.017428 6 C 0.424454 0.462124 -0.089831 -0.055359 -0.037358 -0.026358 7 H 0.591962 -0.041191 -0.008388 -0.007753 0.007903 -0.000137 8 H -0.041191 0.574325 0.007089 -0.000020 -0.000690 0.000155 9 H -0.008388 0.007089 0.623099 -0.055545 -0.006591 0.007350 10 O -0.007753 -0.000020 -0.055545 8.184536 0.265356 -0.000929 11 H 0.007903 -0.000690 -0.006591 0.265356 0.450813 -0.000549 12 H -0.000137 0.000155 0.007350 -0.000929 -0.000549 0.573985 13 H -0.000366 -0.000152 -0.007869 0.002652 -0.000570 -0.040332 14 H -0.000033 -0.000394 -0.000970 -0.000246 0.000009 0.006989 15 H 0.000138 -0.000082 0.000034 -0.000499 0.000029 -0.007044 16 H 0.000025 0.000186 -0.000653 -0.000428 0.000017 0.000226 17 C -0.001610 0.002408 0.007443 -0.000908 0.000257 0.001847 18 H 0.000018 -0.000010 0.000004 -0.000007 0.000000 0.000020 19 H -0.000027 0.000017 0.000006 -0.000008 0.000000 -0.000005 20 H 0.000025 -0.000002 -0.000078 -0.000009 0.000001 0.000004 21 H -0.006532 0.006973 -0.000996 0.000115 -0.000013 -0.000378 22 H -0.005668 -0.006747 -0.000226 -0.000658 -0.000051 -0.000065 13 14 15 16 17 18 1 C -0.005510 -0.025243 0.026213 -0.055885 0.059224 0.026548 2 C -0.001710 -0.050591 -0.047805 0.439132 0.109368 -0.044842 3 C -0.017585 0.460936 0.402964 -0.055577 -0.022936 -0.018463 4 C 0.405790 -0.066157 -0.009558 -0.023380 -0.070964 0.000558 5 C -0.040457 0.014978 0.001251 0.022284 0.003691 0.000572 6 C 0.020322 0.009542 -0.010573 -0.020523 -0.120757 -0.000796 7 H -0.000366 -0.000033 0.000138 0.000025 -0.001610 0.000018 8 H -0.000152 -0.000394 -0.000082 0.000186 0.002408 -0.000010 9 H -0.007869 -0.000970 0.000034 -0.000653 0.007443 0.000004 10 O 0.002652 -0.000246 -0.000499 -0.000428 -0.000908 -0.000007 11 H -0.000570 0.000009 0.000029 0.000017 0.000257 0.000000 12 H -0.040332 0.006989 -0.007044 0.000226 0.001847 0.000020 13 H 0.590354 -0.006577 -0.005389 0.000039 -0.002132 -0.000022 14 H -0.006577 0.582083 -0.040009 0.008197 -0.005648 -0.000348 15 H -0.005389 -0.040009 0.598755 -0.008003 -0.009430 0.004332 16 H 0.000039 0.008197 -0.008003 0.637549 -0.006974 -0.007457 17 C -0.002132 -0.005648 -0.009430 -0.006974 5.413798 0.410424 18 H -0.000022 -0.000348 0.004332 -0.007457 0.410424 0.568803 19 H 0.000018 -0.000340 -0.000192 -0.007459 0.408780 -0.026982 20 H 0.000030 0.004278 -0.000209 0.008203 0.447087 -0.032973 21 H -0.000049 0.001060 -0.000213 0.008150 -0.002227 -0.000352 22 H 0.000135 -0.000149 -0.000378 -0.007964 -0.016532 -0.000166 19 20 21 22 1 C -0.020602 -0.022844 0.461930 0.375366 2 C -0.042611 -0.028041 -0.052776 -0.039307 3 C 0.027349 -0.020889 -0.018174 0.022638 4 C -0.001571 -0.005586 0.009700 -0.008775 5 C 0.000547 0.000785 0.007211 0.005882 6 C 0.002097 -0.003211 -0.067478 0.011975 7 H -0.000027 0.000025 -0.006532 -0.005668 8 H 0.000017 -0.000002 0.006973 -0.006747 9 H 0.000006 -0.000078 -0.000996 -0.000226 10 O -0.000008 -0.000009 0.000115 -0.000658 11 H 0.000000 0.000001 -0.000013 -0.000051 12 H -0.000005 0.000004 -0.000378 -0.000065 13 H 0.000018 0.000030 -0.000049 0.000135 14 H -0.000340 0.004278 0.001060 -0.000149 15 H -0.000192 -0.000209 -0.000213 -0.000378 16 H -0.007459 0.008203 0.008150 -0.007964 17 C 0.408780 0.447087 -0.002227 -0.016532 18 H -0.026982 -0.032973 -0.000352 -0.000166 19 H 0.568892 -0.033006 -0.000370 0.004477 20 H -0.033006 0.557468 0.004199 -0.000147 21 H -0.000370 0.004199 0.580853 -0.039894 22 H 0.004477 -0.000147 -0.039894 0.600596 Mulliken charges: 1 1 C -0.261029 2 C 0.355187 3 C -0.251586 4 C -0.238955 5 C 0.079480 6 C -0.278136 7 H 0.107701 8 H 0.116465 9 H 0.094841 10 O -0.497453 11 H 0.286145 12 H 0.115606 13 H 0.109379 14 H 0.108631 15 H 0.105668 16 H 0.070298 17 C -0.604208 18 H 0.121141 19 H 0.120990 20 H 0.124915 21 H 0.109263 22 H 0.105656 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046109 2 C 0.425485 3 C -0.037286 4 C -0.013970 5 C 0.174322 6 C -0.053970 10 O -0.211308 17 C -0.237163 Electronic spatial extent (au): = 1157.7302 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2594 Y= -1.5256 Z= 0.9923 Tot= 2.2132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.8924 YY= -51.0225 ZZ= -51.8509 XY= -5.4033 XZ= 3.6646 YZ= -0.4695 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6371 YY= 2.2328 ZZ= 1.4043 XY= -5.4033 XZ= 3.6646 YZ= -0.4695 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.1819 YYY= -1.3157 ZZZ= 1.0891 XYY= 6.1153 XXY= -18.8239 XXZ= 8.3737 XZZ= 2.9701 YZZ= -0.2785 YYZ= -0.2928 XYZ= -1.5358 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1084.5778 YYYY= -379.5888 ZZZZ= -123.6216 XXXY= -66.2062 XXXZ= 34.7431 YYYX= -5.0882 YYYZ= -0.5403 ZZZX= 1.4787 ZZZY= -0.4326 XXYY= -228.9755 XXZZ= -201.1747 YYZZ= -85.6965 XXYZ= -5.1509 YYXZ= 6.6168 ZZXY= -1.1219 N-N= 4.077460586089D+02 E-N=-1.630693329095D+03 KE= 3.489096993140D+02 B after Tr= -0.008169 -0.001071 0.001573 Rot= 0.999999 0.000438 -0.001251 -0.000971 Ang= 0.19 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 H,5,B8,6,A7,1,D6,0 O,5,B9,6,A8,1,D7,0 H,10,B10,5,A9,6,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,3,B13,2,A12,1,D11,0 H,3,B14,2,A13,1,D12,0 H,2,B15,1,A14,6,D13,0 C,2,B16,1,A15,6,D14,0 H,17,B17,2,A16,1,D15,0 H,17,B18,2,A17,1,D16,0 H,17,B19,2,A18,1,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.53626514 B2=1.53642968 B3=1.53345711 B4=1.52263186 B5=1.53394119 B6=1.09516126 B7=1.09598493 B8=1.09883967 B9=1.43960059 B10=0.96502823 B11=1.09614645 B12=1.09359001 B13=1.09742455 B14=1.094061 B15=1.09847246 B16=1.52989219 B17=1.09337042 B18=1.09335945 B19=1.09461074 B20=1.09743634 B21=1.09409349 A1=110.1519139 A2=112.40960306 A3=111.30588839 A4=112.11826875 A5=110.26911089 A6=109.90731629 A7=108.83093017 A8=111.86419947 A9=108.31758295 A10=109.85784354 A11=110.54612549 A12=108.8440971 A13=109.92671475 A14=107.54504248 A15=111.68740147 A16=111.25560025 A17=111.26261685 A18=110.87707306 A19=108.90281922 A20=109.99817489 D1=53.92134932 D2=-55.17457484 D3=-54.01061208 D4=177.57135435 D5=-64.61483567 D6=64.14511305 D7=-175.79865075 D8=-58.52687151 D9=64.89103745 D10=-177.170098 D11=-67.47645685 D12=176.34782092 D13=62.93842068 D14=-178.69587732 D15=-178.22601083 D16=-57.96661922 D17=61.90717087 D18=67.28968501 D19=-176.44222578 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C7H14O1\BESSELMAN\04-Fe b-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geo m=Connectivity\\C7H14O trans 4-methycyclohexanol\\0,1\C,-0.0086633542, 0.0013899426,0.0057221012\C,-0.0083865956,-0.0152538081,1.5418970505\C ,1.43377125,0.0089523274,2.0712466285\C,2.2461230837,1.1780706317,1.50 13891004\C,2.231898915,1.1714787098,-0.0211620513\C,0.8022487681,1.174 4795245,-0.5593070394\H,0.8178294067,1.1327534808,-1.6535622036\H,0.33 00479356,2.1233175844,-0.2801732321\H,2.7420229,0.264680908,-0.3746304 34\O,2.9749714729,2.3210582466,-0.4669870452\H,2.9845785298,2.32042268 96,-1.4319672406\H,1.8236001987,2.128575101,1.8471530515\H,3.279146915 2,1.1375091874,1.8579780055\H,1.923364983,-0.9376898445,1.8095077731\H ,1.4290282572,0.0625469966,3.1639838315\H,-0.5022708964,0.9046872906,1 .8831131308\C,-0.7928314494,-1.2068168397,2.0945216301\H,-0.8144928375 ,-1.1945286083,3.1876083838\H,-1.8267821875,-1.2000584818,1.7390851577 \H,-0.3387335263,-2.152096094,1.7808101854\H,0.4119062739,-0.943928998 7,-0.3601464724\H,-1.0359760008,0.0479257528,-0.3677798524\\Version=ES 64L-G16RevC.01\State=1-A\HF=-350.5272432\RMSD=4.319e-09\RMSF=1.647e-05 \Dipole=-0.4791947,-0.6131095,-0.3906839\Quadrupole=-1.8454665,-2.9072 878,4.7527543,-3.3361525,-0.9368012,-0.1756528\PG=C01 [X(C7H14O1)]\\@ The archive entry for this job was punched. A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 1 hours 33 minutes 38.1 seconds. Elapsed time: 0 days 1 hours 33 minutes 41.0 seconds. File lengths (MBytes): RWF= 97 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 4 09:23:03 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-13362/562432/Gau-17829.chk" -------------------------------- C7H14O trans 4-methycyclohexanol -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0086633542,0.0013899426,0.0057221012 C,0,-0.0083865956,-0.0152538081,1.5418970505 C,0,1.43377125,0.0089523274,2.0712466285 C,0,2.2461230837,1.1780706317,1.5013891004 C,0,2.231898915,1.1714787098,-0.0211620513 C,0,0.8022487681,1.1744795245,-0.5593070394 H,0,0.8178294067,1.1327534808,-1.6535622036 H,0,0.3300479356,2.1233175844,-0.2801732321 H,0,2.7420229,0.264680908,-0.374630434 O,0,2.9749714729,2.3210582466,-0.4669870452 H,0,2.9845785298,2.3204226896,-1.4319672406 H,0,1.8236001987,2.128575101,1.8471530515 H,0,3.2791469152,1.1375091874,1.8579780055 H,0,1.923364983,-0.9376898445,1.8095077731 H,0,1.4290282572,0.0625469966,3.1639838315 H,0,-0.5022708964,0.9046872906,1.8831131308 C,0,-0.7928314494,-1.2068168397,2.0945216301 H,0,-0.8144928375,-1.1945286083,3.1876083838 H,0,-1.8267821875,-1.2000584818,1.7390851577 H,0,-0.3387335263,-2.152096094,1.7808101854 H,0,0.4119062739,-0.9439289987,-0.3601464724 H,0,-1.0359760008,0.0479257528,-0.3677798524 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5363 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5339 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0974 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0941 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5364 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0985 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.5299 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5335 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0974 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.0941 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5226 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0961 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.0936 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5276 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.0988 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.4396 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0952 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.096 calculate D2E/DX2 analytically ! ! R19 R(10,11) 0.965 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0934 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.0934 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0946 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.1183 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 108.9028 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 109.9982 calculate D2E/DX2 analytically ! ! A4 A(6,1,21) 109.4726 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 109.7614 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 106.4193 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.1519 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 107.545 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 111.6874 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 107.5662 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 111.6604 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 108.0309 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.4096 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 108.8441 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 109.9267 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 109.4318 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 109.6404 calculate D2E/DX2 analytically ! ! A18 A(14,3,15) 106.4038 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.3059 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 109.8578 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 110.5461 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 108.3954 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 109.5554 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 107.0629 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.1617 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 108.7169 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 107.5412 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 108.8309 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 111.8642 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 108.6471 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 111.3146 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 110.2691 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.9073 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 109.7919 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 108.3731 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 107.0731 calculate D2E/DX2 analytically ! ! A37 A(5,10,11) 108.3176 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 111.2556 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 111.2626 calculate D2E/DX2 analytically ! ! A40 A(2,17,20) 110.8771 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 107.8302 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 107.7249 calculate D2E/DX2 analytically ! ! A43 A(19,17,20) 107.7267 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -54.0106 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,16) 62.9384 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -178.6959 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,3) 67.2897 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,16) -175.7613 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,17) -57.3956 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) -176.4422 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,16) -59.4932 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,17) 58.8725 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 55.4611 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 177.5714 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -64.6148 calculate D2E/DX2 analytically ! ! D13 D(21,1,6,5) -65.511 calculate D2E/DX2 analytically ! ! D14 D(21,1,6,7) 56.5993 calculate D2E/DX2 analytically ! ! D15 D(21,1,6,8) 174.4131 calculate D2E/DX2 analytically ! ! D16 D(22,1,6,5) 178.0271 calculate D2E/DX2 analytically ! ! D17 D(22,1,6,7) -59.8626 calculate D2E/DX2 analytically ! ! D18 D(22,1,6,8) 57.9512 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 53.9213 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,14) -67.4765 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,15) 176.3478 calculate D2E/DX2 analytically ! ! D22 D(16,2,3,4) -63.0145 calculate D2E/DX2 analytically ! ! D23 D(16,2,3,14) 175.5877 calculate D2E/DX2 analytically ! ! D24 D(16,2,3,15) 59.412 calculate D2E/DX2 analytically ! ! D25 D(17,2,3,4) 178.6221 calculate D2E/DX2 analytically ! ! D26 D(17,2,3,14) 57.2243 calculate D2E/DX2 analytically ! ! D27 D(17,2,3,15) -58.9514 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,18) -178.226 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,19) -57.9666 calculate D2E/DX2 analytically ! ! D30 D(1,2,17,20) 61.9072 calculate D2E/DX2 analytically ! ! D31 D(3,2,17,18) 57.9346 calculate D2E/DX2 analytically ! ! D32 D(3,2,17,19) 178.194 calculate D2E/DX2 analytically ! ! D33 D(3,2,17,20) -61.9322 calculate D2E/DX2 analytically ! ! D34 D(16,2,17,18) -60.1508 calculate D2E/DX2 analytically ! ! D35 D(16,2,17,19) 60.1086 calculate D2E/DX2 analytically ! ! D36 D(16,2,17,20) 179.9824 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) -55.1746 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,12) 64.891 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,13) -177.1701 calculate D2E/DX2 analytically ! ! D40 D(14,3,4,5) 65.8868 calculate D2E/DX2 analytically ! ! D41 D(14,3,4,12) -174.0475 calculate D2E/DX2 analytically ! ! D42 D(14,3,4,13) -56.1087 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,5) -177.7627 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,12) -57.6971 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,13) 60.2418 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,6) 55.3048 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,9) -64.4704 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,10) 178.0682 calculate D2E/DX2 analytically ! ! D49 D(12,4,5,6) -65.622 calculate D2E/DX2 analytically ! ! D50 D(12,4,5,9) 174.6028 calculate D2E/DX2 analytically ! ! D51 D(12,4,5,10) 57.1414 calculate D2E/DX2 analytically ! ! D52 D(13,4,5,6) 177.8727 calculate D2E/DX2 analytically ! ! D53 D(13,4,5,9) 58.0975 calculate D2E/DX2 analytically ! ! D54 D(13,4,5,10) -59.3638 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,1) -55.5623 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,7) -177.9483 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,8) 65.4167 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,1) 64.1451 calculate D2E/DX2 analytically ! ! D59 D(9,5,6,7) -58.2409 calculate D2E/DX2 analytically ! ! D60 D(9,5,6,8) -174.8759 calculate D2E/DX2 analytically ! ! D61 D(10,5,6,1) -175.7987 calculate D2E/DX2 analytically ! ! D62 D(10,5,6,7) 61.8153 calculate D2E/DX2 analytically ! ! D63 D(10,5,6,8) -54.8197 calculate D2E/DX2 analytically ! ! D64 D(4,5,10,11) 179.1436 calculate D2E/DX2 analytically ! ! D65 D(6,5,10,11) -58.5269 calculate D2E/DX2 analytically ! ! D66 D(9,5,10,11) 61.6369 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 -0.008663 0.001390 0.005722 2 6 0 -0.008387 -0.015254 1.541897 3 6 0 1.433771 0.008952 2.071247 4 6 0 2.246123 1.178071 1.501389 5 6 0 2.231899 1.171479 -0.021162 6 6 0 0.802249 1.174480 -0.559307 7 1 0 0.817829 1.132753 -1.653562 8 1 0 0.330048 2.123318 -0.280173 9 1 0 2.742023 0.264681 -0.374630 10 8 0 2.974971 2.321058 -0.466987 11 1 0 2.984579 2.320423 -1.431967 12 1 0 1.823600 2.128575 1.847153 13 1 0 3.279147 1.137509 1.857978 14 1 0 1.923365 -0.937690 1.809508 15 1 0 1.429028 0.062547 3.163984 16 1 0 -0.502271 0.904687 1.883113 17 6 0 -0.792831 -1.206817 2.094522 18 1 0 -0.814493 -1.194529 3.187608 19 1 0 -1.826782 -1.200058 1.739085 20 1 0 -0.338734 -2.152096 1.780810 21 1 0 0.411906 -0.943929 -0.360146 22 1 0 -1.035976 0.047926 -0.367780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536265 0.000000 3 C 2.519338 1.536430 0.000000 4 C 2.950535 2.551172 1.533457 0.000000 5 C 2.527835 2.978316 2.523222 1.522632 0.000000 6 C 1.533941 2.547087 2.945690 2.516198 1.527583 7 H 2.171704 3.494498 3.939101 3.463495 2.160051 8 H 2.167727 2.829835 3.349316 2.781870 2.142457 9 H 2.789313 3.363955 2.785540 2.144679 1.098840 10 O 3.808726 4.288869 3.763477 2.390009 1.439601 11 H 4.050230 4.822561 4.474417 3.233398 1.969002 12 H 3.357525 2.836434 2.166791 1.096146 2.138538 13 H 3.940979 3.498092 2.173600 1.093590 2.151523 14 H 2.805040 2.157352 1.097425 2.162303 2.809829 15 H 3.470636 2.168728 1.094061 2.162466 3.466913 16 H 2.141073 1.098472 2.141494 2.788211 3.342623 17 C 2.537275 1.529892 2.537005 3.908291 4.391059 18 H 3.493420 2.179188 2.783760 4.223734 5.017440 19 H 2.784525 2.179268 3.493315 4.722346 5.019517 20 H 2.810229 2.175386 2.810028 4.224875 4.571805 21 H 1.097436 2.157974 2.804258 3.366385 2.811091 22 H 1.094093 2.169516 3.471314 3.942486 3.472970 6 7 8 9 10 6 C 0.000000 7 H 1.095161 0.000000 8 H 1.095985 1.762199 0.000000 9 H 2.150480 2.468144 3.046486 0.000000 10 O 2.458432 2.733732 2.658876 2.071589 0.000000 11 H 2.614820 2.480819 2.900347 2.324407 0.965028 12 H 2.782895 3.776009 2.599277 3.042026 2.591901 13 H 3.461164 4.288242 3.773684 2.456598 2.626552 14 H 3.365924 4.183515 4.034252 2.624187 4.111903 15 H 3.936006 4.972691 4.161340 3.779762 4.546951 16 H 2.782081 3.781898 2.618706 4.004055 4.429480 17 C 3.906105 4.702760 4.241442 4.556008 5.762254 18 H 4.718626 5.614058 4.933922 5.240958 6.330518 19 H 4.222895 4.893469 4.446813 5.242827 6.349949 20 H 4.224227 4.891093 4.793129 4.469653 6.003528 21 H 2.163258 2.479981 3.069381 2.624955 4.152211 22 H 2.164458 2.503334 2.486151 3.784218 4.611363 11 12 13 14 15 11 H 0.000000 12 H 3.483864 0.000000 13 H 3.508532 1.760950 0.000000 14 H 4.716846 3.068118 2.479303 0.000000 15 H 5.351682 2.481573 2.506817 1.754836 0.000000 16 H 5.015195 2.628473 3.788662 3.046880 2.465714 17 C 6.256706 4.246380 4.704554 2.744337 2.773390 18 H 6.937457 4.449649 4.895325 3.075873 2.571806 19 H 6.752670 4.941333 5.616838 3.759973 3.771579 20 H 6.431933 4.796273 4.890452 2.567625 3.153220 21 H 4.292253 4.037986 4.180135 2.644229 3.803554 22 H 4.739367 4.172793 4.976090 3.803908 4.306950 16 17 18 19 20 16 H 0.000000 17 C 2.141861 0.000000 18 H 2.491164 1.093370 0.000000 19 H 2.490990 1.093359 1.767195 0.000000 20 H 3.062864 1.094611 1.767021 1.767033 0.000000 21 H 3.047182 2.746980 3.762103 3.079627 2.570374 22 H 2.466860 2.774243 3.772735 2.573270 3.153202 21 22 21 H 0.000000 22 H 1.755049 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708320 -1.262332 0.165019 2 6 0 -1.435120 -0.004832 -0.335545 3 6 0 -0.720952 1.256963 0.172839 4 6 0 0.771054 1.266952 -0.181151 5 6 0 1.468572 0.012397 0.326754 6 6 0 0.782840 -1.249183 -0.194490 7 1 0 1.279176 -2.136324 0.212954 8 1 0 0.904567 -1.283850 -1.283142 9 1 0 1.431351 0.008351 1.424956 10 8 0 2.845612 0.083962 -0.086875 11 1 0 3.302020 -0.700440 0.241282 12 1 0 0.895284 1.315373 -1.269158 13 1 0 1.258860 2.151801 0.237210 14 1 0 -0.838078 1.315876 1.262404 15 1 0 -1.202432 2.149186 -0.238359 16 1 0 -1.373730 -0.001377 -1.432295 17 6 0 -2.914054 -0.013090 0.055937 18 1 0 -3.431276 0.869353 -0.330373 19 1 0 -3.423031 -0.897815 -0.336031 20 1 0 -3.029418 -0.017095 1.144444 21 1 0 -0.821375 -1.328288 1.254622 22 1 0 -1.180941 -2.157695 -0.249702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1937491 1.3223313 1.0770429 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.7460586089 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 1.34D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562432/Gau-17829.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= 6633507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1478. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1452 457. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1465 451. Error on total polarization charges = 0.01543 SCF Done: E(RB3LYP) = -350.527243193 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 300 NBasis= 300 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 300 NOA= 32 NOB= 32 NVA= 268 NVB= 268 **** Warning!!: The largest alpha MO coefficient is 0.74793113D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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=1111111111111111111111 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.24D-14 1.45D-09 XBig12= 5.67D+01 2.37D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.24D-14 1.45D-09 XBig12= 2.95D+00 2.87D-01. 66 vectors produced by pass 2 Test12= 1.24D-14 1.45D-09 XBig12= 5.93D-02 2.75D-02. 66 vectors produced by pass 3 Test12= 1.24D-14 1.45D-09 XBig12= 1.96D-04 1.97D-03. 66 vectors produced by pass 4 Test12= 1.24D-14 1.45D-09 XBig12= 3.02D-07 4.73D-05. 36 vectors produced by pass 5 Test12= 1.24D-14 1.45D-09 XBig12= 3.15D-10 1.59D-06. 6 vectors produced by pass 6 Test12= 1.24D-14 1.45D-09 XBig12= 3.13D-13 5.31D-08. 2 vectors produced by pass 7 Test12= 1.24D-14 1.45D-09 XBig12= 2.97D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 374 with 69 vectors. Isotropic polarizability for W= 0.000000 115.00 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12636 -10.21720 -10.16831 -10.16220 -10.16193 Alpha occ. eigenvalues -- -10.16183 -10.16159 -10.15393 -1.02356 -0.83438 Alpha occ. eigenvalues -- -0.75937 -0.74464 -0.67152 -0.61806 -0.58716 Alpha occ. eigenvalues -- -0.55645 -0.51317 -0.47658 -0.44461 -0.44261 Alpha occ. eigenvalues -- -0.43219 -0.40115 -0.39785 -0.38164 -0.37822 Alpha occ. eigenvalues -- -0.35502 -0.34655 -0.33292 -0.32319 -0.31503 Alpha occ. eigenvalues -- -0.30070 -0.27825 Alpha virt. eigenvalues -- 0.00637 0.00928 0.01952 0.02320 0.03330 Alpha virt. eigenvalues -- 0.05024 0.05099 0.05861 0.06106 0.07124 Alpha virt. eigenvalues -- 0.07936 0.08473 0.09284 0.09739 0.09866 Alpha virt. eigenvalues -- 0.09967 0.11046 0.12598 0.13434 0.14024 Alpha virt. eigenvalues -- 0.14200 0.15370 0.15584 0.16620 0.17134 Alpha virt. eigenvalues -- 0.17300 0.18272 0.18994 0.19383 0.20091 Alpha virt. eigenvalues -- 0.20259 0.20881 0.21209 0.21843 0.22169 Alpha virt. eigenvalues -- 0.23608 0.24341 0.24704 0.25083 0.26528 Alpha virt. eigenvalues -- 0.27508 0.27867 0.28123 0.28966 0.29138 Alpha virt. eigenvalues -- 0.29385 0.29634 0.31087 0.31601 0.32339 Alpha virt. eigenvalues -- 0.33360 0.33946 0.36567 0.39245 0.41277 Alpha virt. eigenvalues -- 0.41857 0.42494 0.43521 0.45950 0.46817 Alpha virt. eigenvalues -- 0.46950 0.49427 0.52318 0.54174 0.54325 Alpha virt. eigenvalues -- 0.55666 0.55977 0.57667 0.57735 0.58398 Alpha virt. eigenvalues -- 0.59837 0.60850 0.62649 0.63275 0.64333 Alpha virt. eigenvalues -- 0.64603 0.64866 0.67664 0.68010 0.68522 Alpha virt. eigenvalues -- 0.69773 0.70051 0.71183 0.72270 0.73245 Alpha virt. eigenvalues -- 0.74294 0.74493 0.75425 0.75758 0.76497 Alpha virt. eigenvalues -- 0.84052 0.84868 0.85863 0.87420 0.88848 Alpha virt. eigenvalues -- 0.91183 0.92773 0.94433 0.94539 0.96203 Alpha virt. eigenvalues -- 0.99038 1.00679 1.02570 1.04612 1.05735 Alpha virt. eigenvalues -- 1.09702 1.09906 1.13200 1.14245 1.16176 Alpha virt. eigenvalues -- 1.18838 1.20897 1.22519 1.24388 1.26020 Alpha virt. eigenvalues -- 1.27468 1.27663 1.28095 1.29971 1.31041 Alpha virt. eigenvalues -- 1.32008 1.32468 1.33441 1.36058 1.36536 Alpha virt. eigenvalues -- 1.38259 1.40230 1.41366 1.42810 1.45807 Alpha virt. eigenvalues -- 1.47305 1.50087 1.51658 1.53238 1.56026 Alpha virt. eigenvalues -- 1.60652 1.61433 1.69290 1.74429 1.75149 Alpha virt. eigenvalues -- 1.76132 1.78107 1.79767 1.81271 1.85267 Alpha virt. eigenvalues -- 1.89733 1.94030 1.95434 1.97391 1.98347 Alpha virt. eigenvalues -- 2.00970 2.02110 2.05413 2.08172 2.13484 Alpha virt. eigenvalues -- 2.15991 2.17397 2.20735 2.21942 2.23106 Alpha virt. eigenvalues -- 2.23797 2.24494 2.27892 2.29330 2.32129 Alpha virt. eigenvalues -- 2.34248 2.34968 2.35967 2.36983 2.37238 Alpha virt. eigenvalues -- 2.39713 2.41486 2.41698 2.44859 2.46342 Alpha virt. eigenvalues -- 2.48071 2.53241 2.54206 2.58354 2.60565 Alpha virt. eigenvalues -- 2.66039 2.68088 2.69949 2.72273 2.73967 Alpha virt. eigenvalues -- 2.75640 2.76315 2.82755 2.84471 2.85064 Alpha virt. eigenvalues -- 2.87283 2.88008 2.88517 2.90795 2.95586 Alpha virt. eigenvalues -- 2.98726 3.01769 3.02749 3.04816 3.15915 Alpha virt. eigenvalues -- 3.24086 3.29460 3.29932 3.30638 3.33562 Alpha virt. eigenvalues -- 3.34194 3.36040 3.36749 3.38713 3.44156 Alpha virt. eigenvalues -- 3.44802 3.46199 3.50507 3.53065 3.53781 Alpha virt. eigenvalues -- 3.55714 3.57681 3.58773 3.59821 3.61063 Alpha virt. eigenvalues -- 3.62437 3.65373 3.66794 3.67055 3.70351 Alpha virt. eigenvalues -- 3.71280 3.73130 3.75325 3.76611 3.77141 Alpha virt. eigenvalues -- 3.79633 3.81696 3.84524 3.89092 3.96851 Alpha virt. eigenvalues -- 3.97526 4.03568 4.08078 4.18731 4.24251 Alpha virt. eigenvalues -- 4.26178 4.26654 4.27773 4.28488 4.29678 Alpha virt. eigenvalues -- 4.38961 4.40208 4.42119 4.52451 4.54299 Alpha virt. eigenvalues -- 4.57358 4.59685 5.10594 5.43342 5.81105 Alpha virt. eigenvalues -- 6.89447 7.01559 7.05972 7.17528 7.35476 Alpha virt. eigenvalues -- 23.85392 23.94331 23.96040 24.00460 24.00703 Alpha virt. eigenvalues -- 24.01648 24.14554 49.98989 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.829751 0.096830 -0.097312 0.014961 -0.071376 -0.297926 2 C 0.096830 4.986920 0.148698 0.108522 -0.060516 0.110597 3 C -0.097312 0.148698 5.403544 -0.075639 0.064468 0.097400 4 C 0.014961 0.108522 -0.075639 5.894317 -0.083073 -0.043255 5 C -0.071376 -0.060516 0.064468 -0.083073 5.126991 0.227988 6 C -0.297926 0.110597 0.097400 -0.043255 0.227988 5.685062 7 H -0.019367 0.000187 -0.007141 0.012496 -0.046696 0.424454 8 H -0.076281 0.003920 0.012390 -0.020158 -0.040324 0.462124 9 H 0.025397 0.004167 0.016075 -0.125973 0.511614 -0.089831 10 O 0.019164 0.000792 0.003074 -0.152255 0.296388 -0.055359 11 H 0.012747 -0.000140 -0.006507 0.033451 -0.004260 -0.037358 12 H 0.005245 0.004022 -0.067727 0.445506 -0.017428 -0.026358 13 H -0.005510 -0.001710 -0.017585 0.405791 -0.040457 0.020322 14 H -0.025243 -0.050591 0.460936 -0.066157 0.014978 0.009542 15 H 0.026213 -0.047805 0.402964 -0.009558 0.001251 -0.010573 16 H -0.055885 0.439132 -0.055577 -0.023380 0.022284 -0.020523 17 C 0.059224 0.109368 -0.022936 -0.070964 0.003691 -0.120757 18 H 0.026548 -0.044842 -0.018463 0.000558 0.000572 -0.000796 19 H -0.020602 -0.042611 0.027349 -0.001571 0.000547 0.002097 20 H -0.022844 -0.028041 -0.020889 -0.005586 0.000785 -0.003211 21 H 0.461930 -0.052776 -0.018174 0.009700 0.007211 -0.067478 22 H 0.375366 -0.039307 0.022638 -0.008775 0.005882 0.011975 7 8 9 10 11 12 1 C -0.019367 -0.076281 0.025397 0.019164 0.012747 0.005245 2 C 0.000187 0.003920 0.004167 0.000792 -0.000140 0.004022 3 C -0.007141 0.012390 0.016075 0.003074 -0.006507 -0.067727 4 C 0.012496 -0.020158 -0.125973 -0.152255 0.033451 0.445506 5 C -0.046696 -0.040324 0.511614 0.296388 -0.004260 -0.017428 6 C 0.424454 0.462124 -0.089831 -0.055359 -0.037358 -0.026358 7 H 0.591962 -0.041191 -0.008388 -0.007753 0.007903 -0.000137 8 H -0.041191 0.574325 0.007089 -0.000020 -0.000690 0.000155 9 H -0.008388 0.007089 0.623099 -0.055545 -0.006591 0.007350 10 O -0.007753 -0.000020 -0.055545 8.184536 0.265356 -0.000929 11 H 0.007903 -0.000690 -0.006591 0.265356 0.450813 -0.000549 12 H -0.000137 0.000155 0.007350 -0.000929 -0.000549 0.573985 13 H -0.000366 -0.000152 -0.007869 0.002652 -0.000570 -0.040332 14 H -0.000033 -0.000394 -0.000970 -0.000246 0.000009 0.006989 15 H 0.000138 -0.000082 0.000034 -0.000499 0.000029 -0.007044 16 H 0.000025 0.000186 -0.000653 -0.000428 0.000017 0.000226 17 C -0.001610 0.002408 0.007443 -0.000908 0.000257 0.001847 18 H 0.000018 -0.000010 0.000004 -0.000007 0.000000 0.000020 19 H -0.000027 0.000017 0.000006 -0.000008 0.000000 -0.000005 20 H 0.000025 -0.000002 -0.000078 -0.000009 0.000001 0.000004 21 H -0.006532 0.006973 -0.000996 0.000115 -0.000013 -0.000378 22 H -0.005668 -0.006747 -0.000226 -0.000658 -0.000051 -0.000065 13 14 15 16 17 18 1 C -0.005510 -0.025243 0.026213 -0.055885 0.059224 0.026548 2 C -0.001710 -0.050591 -0.047805 0.439132 0.109368 -0.044842 3 C -0.017585 0.460936 0.402964 -0.055577 -0.022936 -0.018463 4 C 0.405791 -0.066157 -0.009558 -0.023380 -0.070964 0.000558 5 C -0.040457 0.014978 0.001251 0.022284 0.003691 0.000572 6 C 0.020322 0.009542 -0.010573 -0.020523 -0.120757 -0.000796 7 H -0.000366 -0.000033 0.000138 0.000025 -0.001610 0.000018 8 H -0.000152 -0.000394 -0.000082 0.000186 0.002408 -0.000010 9 H -0.007869 -0.000970 0.000034 -0.000653 0.007443 0.000004 10 O 0.002652 -0.000246 -0.000499 -0.000428 -0.000908 -0.000007 11 H -0.000570 0.000009 0.000029 0.000017 0.000257 0.000000 12 H -0.040332 0.006989 -0.007044 0.000226 0.001847 0.000020 13 H 0.590354 -0.006577 -0.005389 0.000039 -0.002132 -0.000022 14 H -0.006577 0.582083 -0.040009 0.008197 -0.005648 -0.000348 15 H -0.005389 -0.040009 0.598754 -0.008003 -0.009430 0.004332 16 H 0.000039 0.008197 -0.008003 0.637549 -0.006974 -0.007457 17 C -0.002132 -0.005648 -0.009430 -0.006974 5.413797 0.410424 18 H -0.000022 -0.000348 0.004332 -0.007457 0.410424 0.568803 19 H 0.000018 -0.000340 -0.000192 -0.007459 0.408780 -0.026982 20 H 0.000030 0.004278 -0.000209 0.008203 0.447087 -0.032973 21 H -0.000049 0.001060 -0.000213 0.008150 -0.002227 -0.000352 22 H 0.000135 -0.000149 -0.000378 -0.007964 -0.016532 -0.000166 19 20 21 22 1 C -0.020602 -0.022844 0.461930 0.375366 2 C -0.042611 -0.028041 -0.052776 -0.039307 3 C 0.027349 -0.020889 -0.018174 0.022638 4 C -0.001571 -0.005586 0.009700 -0.008775 5 C 0.000547 0.000785 0.007211 0.005882 6 C 0.002097 -0.003211 -0.067478 0.011975 7 H -0.000027 0.000025 -0.006532 -0.005668 8 H 0.000017 -0.000002 0.006973 -0.006747 9 H 0.000006 -0.000078 -0.000996 -0.000226 10 O -0.000008 -0.000009 0.000115 -0.000658 11 H 0.000000 0.000001 -0.000013 -0.000051 12 H -0.000005 0.000004 -0.000378 -0.000065 13 H 0.000018 0.000030 -0.000049 0.000135 14 H -0.000340 0.004278 0.001060 -0.000149 15 H -0.000192 -0.000209 -0.000213 -0.000378 16 H -0.007459 0.008203 0.008150 -0.007964 17 C 0.408780 0.447087 -0.002227 -0.016532 18 H -0.026982 -0.032973 -0.000352 -0.000166 19 H 0.568893 -0.033006 -0.000370 0.004477 20 H -0.033006 0.557468 0.004199 -0.000147 21 H -0.000370 0.004199 0.580853 -0.039894 22 H 0.004477 -0.000147 -0.039894 0.600596 Mulliken charges: 1 1 C -0.261029 2 C 0.355186 3 C -0.251586 4 C -0.238956 5 C 0.079481 6 C -0.278136 7 H 0.107701 8 H 0.116465 9 H 0.094841 10 O -0.497453 11 H 0.286145 12 H 0.115606 13 H 0.109379 14 H 0.108631 15 H 0.105668 16 H 0.070299 17 C -0.604207 18 H 0.121141 19 H 0.120990 20 H 0.124915 21 H 0.109263 22 H 0.105656 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046109 2 C 0.425485 3 C -0.037286 4 C -0.013970 5 C 0.174322 6 C -0.053970 10 O -0.211308 17 C -0.237162 APT charges: 1 1 C 0.138063 2 C 0.138457 3 C 0.144860 4 C 0.089306 5 C 0.665055 6 C 0.057471 7 H -0.069421 8 H -0.048867 9 H -0.110045 10 O -0.833373 11 H 0.295595 12 H -0.048254 13 H -0.059564 14 H -0.060451 15 H -0.062518 16 H -0.088588 17 C 0.100332 18 H -0.044959 19 H -0.044562 20 H -0.034383 21 H -0.059555 22 H -0.064600 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.013909 2 C 0.049869 3 C 0.021891 4 C -0.018512 5 C 0.555010 6 C -0.060817 10 O -0.537778 17 C -0.023572 Electronic spatial extent (au): = 1157.7302 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2594 Y= -1.5256 Z= 0.9923 Tot= 2.2132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.8924 YY= -51.0225 ZZ= -51.8509 XY= -5.4033 XZ= 3.6646 YZ= -0.4695 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6371 YY= 2.2328 ZZ= 1.4043 XY= -5.4033 XZ= 3.6646 YZ= -0.4695 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.1819 YYY= -1.3157 ZZZ= 1.0891 XYY= 6.1153 XXY= -18.8239 XXZ= 8.3737 XZZ= 2.9701 YZZ= -0.2785 YYZ= -0.2928 XYZ= -1.5358 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1084.5776 YYYY= -379.5887 ZZZZ= -123.6216 XXXY= -66.2062 XXXZ= 34.7431 YYYX= -5.0882 YYYZ= -0.5403 ZZZX= 1.4788 ZZZY= -0.4326 XXYY= -228.9755 XXZZ= -201.1747 YYZZ= -85.6965 XXYZ= -5.1509 YYXZ= 6.6168 ZZXY= -1.1219 N-N= 4.077460586089D+02 E-N=-1.630693336090D+03 KE= 3.489097009901D+02 Exact polarizability: 124.723 -0.460 113.818 -1.778 -0.035 106.457 Approx polarizability: 121.631 -0.673 118.230 -1.405 -0.527 118.704 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 --- -6.3863 -0.0016 -0.0014 -0.0009 7.8656 17.1445 Low frequencies --- 110.2947 215.5517 237.3987 Diagonal vibrational polarizability: 18.9072409 17.3703659 51.8658925 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 -- 110.2913 215.5509 237.3986 Red. masses -- 3.3144 1.3701 1.2558 Frc consts -- 0.0238 0.0375 0.0417 IR Inten -- 1.1919 1.7540 1.9365 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.13 0.02 0.02 0.07 -0.02 -0.04 -0.07 2 6 -0.04 -0.00 -0.02 0.00 -0.03 -0.00 -0.00 0.01 0.00 3 6 0.01 0.02 -0.13 -0.02 0.02 -0.07 0.02 -0.04 0.07 4 6 0.01 -0.02 -0.13 0.02 0.02 0.09 -0.02 -0.02 -0.04 5 6 -0.05 -0.00 -0.01 -0.00 -0.03 0.00 0.00 0.02 -0.00 6 6 0.01 0.02 -0.13 -0.02 0.02 -0.09 0.02 -0.02 0.04 7 1 0.01 -0.00 -0.17 0.02 -0.02 -0.24 -0.00 0.01 0.13 8 1 0.04 0.09 -0.12 -0.14 0.15 -0.11 0.10 -0.08 0.05 9 1 -0.23 -0.00 -0.02 -0.00 -0.13 0.00 0.00 0.07 -0.00 10 8 0.02 0.00 0.23 0.00 -0.01 0.01 -0.00 0.02 -0.01 11 1 -0.04 -0.00 0.31 -0.02 -0.07 -0.10 0.03 0.08 0.09 12 1 0.04 -0.09 -0.13 0.14 0.15 0.11 -0.10 -0.08 -0.06 13 1 0.01 0.00 -0.17 -0.02 -0.02 0.24 0.01 0.01 -0.13 14 1 0.03 0.11 -0.14 -0.14 0.12 -0.09 0.11 -0.15 0.09 15 1 0.01 -0.00 -0.19 0.02 -0.02 -0.20 -0.02 0.00 0.21 16 1 -0.22 -0.00 -0.03 -0.00 -0.11 -0.00 -0.00 0.07 0.00 17 6 0.03 -0.00 0.24 0.00 -0.01 0.00 -0.00 0.05 -0.00 18 1 -0.05 -0.00 0.34 -0.09 -0.22 -0.35 -0.07 -0.17 -0.41 19 1 -0.05 -0.00 0.34 0.09 -0.22 0.36 0.07 -0.17 0.41 20 1 0.23 -0.00 0.27 -0.00 0.41 0.00 -0.00 0.55 0.00 21 1 0.03 -0.10 -0.14 0.14 0.12 0.09 -0.11 -0.15 -0.09 22 1 0.01 0.01 -0.19 -0.02 -0.02 0.20 0.02 0.01 -0.21 4 5 6 A A A Frequencies -- 255.0132 265.7823 285.2201 Red. masses -- 2.2132 1.1667 2.4771 Frc consts -- 0.0848 0.0486 0.1187 IR Inten -- 2.5174 152.8882 26.6194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.12 -0.01 -0.02 -0.00 0.02 -0.10 0.04 2 6 -0.02 0.00 -0.11 -0.01 -0.02 -0.02 0.01 -0.11 0.00 3 6 -0.03 0.01 -0.11 -0.01 -0.02 -0.03 -0.01 -0.10 -0.03 4 6 0.02 0.02 0.12 0.01 -0.01 0.05 -0.03 -0.06 0.02 5 6 0.02 0.01 0.10 0.01 -0.02 0.00 -0.01 -0.03 0.00 6 6 0.03 -0.01 0.14 -0.00 -0.02 -0.01 0.03 -0.05 -0.03 7 1 -0.05 0.01 0.28 0.00 -0.02 -0.03 0.06 -0.06 -0.08 8 1 0.21 -0.10 0.16 -0.01 0.00 -0.01 -0.02 -0.02 -0.04 9 1 0.15 0.01 0.10 0.06 -0.04 0.00 -0.03 -0.09 0.00 10 8 -0.03 0.00 -0.10 -0.00 0.01 -0.06 -0.01 0.17 0.04 11 1 -0.03 -0.11 -0.36 0.26 0.51 0.76 -0.02 -0.05 -0.47 12 1 0.19 0.09 0.15 0.06 0.06 0.06 0.01 -0.05 0.02 13 1 -0.05 -0.00 0.24 -0.02 -0.03 0.12 -0.05 -0.06 0.04 14 1 -0.20 0.09 -0.13 -0.06 0.00 -0.04 -0.04 -0.08 -0.04 15 1 0.04 -0.01 -0.24 0.01 -0.03 -0.07 -0.03 -0.13 -0.06 16 1 -0.11 0.00 -0.11 -0.02 -0.04 -0.02 0.01 -0.16 0.00 17 6 0.03 -0.00 0.09 -0.00 0.05 0.01 0.00 0.22 -0.00 18 1 -0.04 -0.01 0.17 0.05 0.09 0.05 0.29 0.40 0.03 19 1 -0.03 -0.01 0.19 -0.08 0.09 -0.00 -0.28 0.40 -0.05 20 1 0.22 0.01 0.11 0.02 0.02 0.02 -0.01 0.22 -0.00 21 1 -0.21 -0.10 -0.14 -0.01 -0.00 0.00 0.07 -0.08 0.04 22 1 0.05 0.01 -0.26 -0.01 -0.03 0.01 0.03 -0.13 0.08 7 8 9 A A A Frequencies -- 352.7128 377.4831 423.7386 Red. masses -- 3.1278 4.4898 1.6809 Frc consts -- 0.2293 0.3769 0.1778 IR Inten -- 8.6925 2.2488 0.5906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 -0.01 -0.04 0.10 -0.02 0.01 -0.10 -0.02 2 6 0.00 0.13 0.00 -0.22 0.00 -0.03 0.01 -0.00 0.17 3 6 0.02 0.11 0.01 -0.03 -0.10 -0.02 0.01 0.10 -0.03 4 6 0.00 -0.17 0.02 0.04 -0.12 0.00 0.02 -0.03 -0.01 5 6 -0.00 -0.17 0.00 0.22 -0.00 0.07 0.01 0.00 0.07 6 6 -0.00 -0.17 -0.02 0.03 0.11 0.01 0.02 0.03 -0.01 7 1 -0.15 -0.21 0.08 -0.09 -0.01 -0.11 0.07 -0.01 -0.15 8 1 0.03 -0.26 -0.01 0.02 0.22 0.00 -0.00 0.19 -0.01 9 1 -0.00 -0.24 0.00 0.30 -0.00 0.06 0.05 0.00 0.07 10 8 -0.02 0.21 0.01 0.25 0.01 0.00 -0.02 -0.00 -0.03 11 1 0.19 0.26 -0.16 0.22 -0.06 -0.13 0.02 0.03 -0.01 12 1 -0.02 -0.27 0.01 0.03 -0.23 -0.00 0.01 -0.18 -0.01 13 1 0.17 -0.21 -0.09 -0.09 0.01 -0.12 0.07 0.01 -0.14 14 1 -0.02 0.19 -0.00 -0.02 -0.15 -0.01 -0.05 0.45 -0.05 15 1 0.16 0.14 -0.09 0.10 0.00 0.05 0.06 -0.02 -0.34 16 1 0.00 0.17 0.00 -0.30 -0.00 -0.03 0.02 -0.00 0.16 17 6 0.01 -0.07 -0.00 -0.28 -0.00 0.01 -0.06 -0.00 -0.03 18 1 -0.17 -0.17 -0.01 -0.27 -0.01 -0.01 0.02 -0.01 -0.14 19 1 0.18 -0.17 0.01 -0.27 -0.00 -0.01 0.02 0.00 -0.14 20 1 0.01 -0.09 -0.00 -0.31 -0.00 0.00 -0.29 -0.00 -0.05 21 1 0.02 0.19 0.00 -0.02 0.15 -0.01 -0.05 -0.45 -0.05 22 1 -0.16 0.14 0.08 0.09 0.00 0.05 0.06 0.02 -0.34 10 11 12 A A A Frequencies -- 471.6625 487.6053 595.3347 Red. masses -- 2.1195 3.2330 2.8317 Frc consts -- 0.2778 0.4529 0.5913 IR Inten -- 7.2678 2.4528 12.3227 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.01 0.20 0.09 -0.04 -0.13 -0.03 0.03 2 6 0.04 -0.00 -0.07 0.00 0.04 -0.00 0.06 0.00 -0.01 3 6 0.03 -0.05 0.01 -0.19 0.07 0.04 -0.13 0.03 0.03 4 6 -0.01 -0.12 -0.01 -0.19 -0.07 0.03 -0.12 -0.01 0.02 5 6 -0.01 0.00 0.17 -0.00 -0.03 0.02 0.07 0.00 -0.04 6 6 -0.04 0.13 -0.01 0.19 -0.04 -0.03 -0.12 -0.00 0.02 7 1 0.01 -0.00 -0.36 0.12 -0.01 0.10 -0.11 -0.07 -0.15 8 1 -0.11 0.51 -0.03 0.34 -0.09 -0.01 -0.32 0.07 -0.01 9 1 0.07 0.01 0.17 0.01 -0.05 0.02 0.15 -0.01 -0.04 10 8 -0.11 -0.00 -0.05 -0.00 -0.13 -0.02 0.20 0.01 0.01 11 1 0.01 0.07 -0.02 -0.07 -0.12 0.11 0.11 -0.05 -0.00 12 1 -0.06 -0.48 -0.04 -0.35 -0.19 0.01 -0.32 -0.09 -0.01 13 1 0.02 0.01 -0.33 -0.12 -0.01 -0.16 -0.11 0.07 -0.16 14 1 0.04 -0.15 0.01 -0.32 0.17 0.02 -0.31 0.17 0.01 15 1 0.05 -0.01 0.09 -0.13 0.04 -0.12 -0.12 -0.06 -0.18 16 1 0.06 -0.01 -0.07 0.00 0.10 -0.00 0.19 0.00 -0.01 17 6 0.09 -0.00 -0.00 0.00 0.07 -0.00 0.17 0.00 -0.02 18 1 0.05 -0.01 0.05 0.11 0.12 -0.03 0.13 0.01 0.05 19 1 0.06 -0.01 0.05 -0.11 0.12 0.03 0.13 -0.01 0.05 20 1 0.20 -0.01 0.01 0.01 0.14 0.00 0.30 0.00 -0.00 21 1 -0.00 0.13 0.02 0.32 0.18 -0.02 -0.30 -0.17 0.01 22 1 0.04 0.00 0.07 0.15 0.04 0.12 -0.12 0.06 -0.18 13 14 15 A A A Frequencies -- 770.6847 795.0675 846.5606 Red. masses -- 2.6721 1.4657 1.9361 Frc consts -- 0.9351 0.5459 0.8175 IR Inten -- 0.6479 0.5142 0.9267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.19 0.04 -0.05 -0.02 -0.08 -0.04 0.02 -0.07 2 6 -0.02 -0.00 -0.14 0.00 -0.07 0.00 0.01 0.00 0.09 3 6 -0.02 0.19 0.04 0.05 -0.03 0.07 -0.04 -0.02 -0.07 4 6 0.05 0.13 -0.00 0.06 0.03 0.06 -0.03 0.11 -0.05 5 6 0.01 0.00 0.08 0.00 0.06 0.00 0.02 0.00 0.15 6 6 0.05 -0.13 -0.01 -0.06 0.03 -0.06 -0.02 -0.11 -0.05 7 1 0.24 -0.15 -0.28 -0.13 0.14 0.29 -0.17 -0.19 -0.05 8 1 -0.07 0.14 -0.03 0.20 -0.24 -0.02 0.19 0.02 -0.02 9 1 0.07 0.00 0.08 0.01 -0.05 0.00 0.10 0.01 0.15 10 8 0.02 -0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.01 -0.02 11 1 0.06 0.01 -0.03 -0.03 -0.00 0.02 0.11 0.02 -0.05 12 1 -0.08 -0.14 -0.03 -0.19 -0.25 0.02 0.19 -0.01 -0.03 13 1 0.25 0.15 -0.28 0.13 0.15 -0.28 -0.20 0.20 -0.04 14 1 0.00 -0.04 0.06 -0.18 0.28 0.03 0.19 -0.17 -0.03 15 1 -0.09 0.24 0.23 0.12 -0.16 -0.30 -0.30 -0.05 0.17 16 1 0.05 0.00 -0.13 -0.00 0.08 0.00 -0.19 0.00 0.08 17 6 -0.09 -0.00 -0.01 0.00 -0.02 0.00 0.07 0.00 0.03 18 1 -0.21 0.01 0.16 0.06 0.01 -0.03 0.20 -0.01 -0.18 19 1 -0.21 -0.01 0.16 -0.06 0.01 0.02 0.20 0.02 -0.18 20 1 0.20 0.00 0.02 -0.00 0.03 -0.00 -0.29 -0.00 -0.01 21 1 0.01 0.05 0.06 0.19 0.29 -0.03 0.19 0.18 -0.03 22 1 -0.08 -0.25 0.24 -0.12 -0.16 0.30 -0.30 0.04 0.18 16 17 18 A A A Frequencies -- 893.3603 935.4132 952.8459 Red. masses -- 1.7526 1.3834 2.2109 Frc consts -- 0.8241 0.7132 1.1827 IR Inten -- 7.7316 3.2264 23.7850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.10 0.00 -0.00 0.03 -0.08 -0.03 -0.13 -0.02 2 6 0.00 0.12 -0.00 0.00 -0.05 -0.00 -0.08 -0.01 0.01 3 6 0.07 -0.09 -0.00 -0.00 0.02 0.08 -0.03 0.13 -0.01 4 6 -0.08 -0.05 0.00 0.01 -0.02 -0.08 -0.03 -0.13 -0.01 5 6 -0.00 0.08 0.00 0.00 -0.02 -0.00 -0.10 -0.00 0.00 6 6 0.08 -0.05 0.00 -0.00 -0.03 0.08 -0.03 0.12 -0.00 7 1 0.27 -0.01 -0.16 -0.04 -0.19 -0.25 0.03 0.26 0.22 8 1 0.07 0.15 -0.01 -0.07 0.31 0.06 0.23 0.01 0.03 9 1 0.00 0.21 0.00 -0.02 0.28 -0.00 -0.05 0.01 -0.01 10 8 0.01 -0.01 -0.00 -0.00 0.01 0.00 0.09 0.01 -0.03 11 1 -0.11 -0.05 0.04 0.04 0.01 -0.03 -0.01 -0.03 0.02 12 1 -0.07 0.14 0.01 0.05 0.32 -0.05 0.24 0.02 0.03 13 1 -0.28 -0.01 0.15 0.04 -0.18 0.23 0.06 -0.30 0.25 14 1 -0.01 0.15 -0.03 0.03 0.30 0.06 0.22 -0.06 0.03 15 1 0.22 -0.11 -0.22 -0.01 -0.10 -0.16 0.03 0.29 0.26 16 1 0.00 0.24 -0.00 0.01 0.24 0.00 -0.20 0.01 0.00 17 6 -0.00 0.07 0.00 -0.00 -0.06 -0.00 0.10 -0.01 -0.01 18 1 -0.35 -0.11 0.06 0.26 0.08 -0.05 0.16 -0.00 -0.09 19 1 0.35 -0.11 -0.06 -0.27 0.07 0.06 0.12 0.02 -0.08 20 1 0.00 -0.14 -0.00 0.00 0.12 0.00 -0.02 0.01 -0.02 21 1 0.02 0.15 0.03 -0.06 0.29 -0.06 0.20 0.09 0.02 22 1 -0.21 -0.12 0.22 0.01 -0.08 0.14 0.02 -0.29 0.27 19 20 21 A A A Frequencies -- 978.6943 1006.8214 1013.7548 Red. masses -- 1.2753 3.1757 1.7664 Frc consts -- 0.7197 1.8967 1.0696 IR Inten -- 5.8897 36.0829 6.0368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.14 0.01 -0.04 0.13 -0.05 -0.04 2 6 0.03 0.00 0.04 0.11 -0.01 -0.04 0.02 0.03 -0.01 3 6 -0.01 -0.01 0.01 0.20 0.04 -0.06 -0.04 -0.04 0.02 4 6 -0.02 -0.01 -0.06 -0.18 -0.01 0.08 0.02 0.05 -0.04 5 6 -0.01 -0.00 0.07 -0.14 0.05 0.05 -0.03 -0.08 0.01 6 6 -0.02 0.02 -0.05 -0.14 -0.06 0.03 -0.12 0.04 0.07 7 1 -0.17 0.02 0.14 -0.21 -0.12 -0.03 -0.25 -0.05 0.03 8 1 0.22 -0.07 -0.02 -0.23 -0.02 0.02 -0.17 0.02 0.06 9 1 -0.01 -0.01 0.06 -0.01 0.05 0.04 -0.03 -0.06 0.01 10 8 0.02 -0.00 -0.01 0.12 0.01 -0.04 0.02 0.00 0.00 11 1 0.07 0.02 -0.03 -0.12 -0.09 0.08 0.19 0.07 -0.08 12 1 0.22 0.08 -0.02 -0.25 -0.05 0.07 0.01 0.06 -0.04 13 1 -0.19 -0.01 0.14 -0.34 0.11 0.01 0.10 -0.01 -0.01 14 1 0.20 0.13 0.03 0.25 -0.03 -0.05 -0.09 0.04 0.01 15 1 -0.09 -0.06 -0.02 0.42 0.20 0.04 -0.23 -0.19 -0.08 16 1 0.44 0.01 0.07 0.05 -0.08 -0.05 -0.01 0.19 -0.02 17 6 -0.05 0.00 -0.07 -0.10 -0.05 0.04 -0.02 0.09 0.01 18 1 -0.22 0.04 0.25 0.09 0.03 -0.04 -0.38 -0.10 0.05 19 1 -0.21 -0.04 0.25 -0.26 0.06 0.02 0.36 -0.09 -0.07 20 1 0.45 0.00 -0.01 -0.21 0.07 0.03 -0.06 -0.15 0.01 21 1 0.20 -0.12 0.02 0.14 -0.02 -0.04 0.19 0.05 -0.03 22 1 -0.08 0.05 -0.01 0.13 0.02 -0.06 0.42 -0.27 0.09 22 23 24 A A A Frequencies -- 1045.1892 1072.5116 1090.6749 Red. masses -- 2.5938 1.4987 1.4448 Frc consts -- 1.6695 1.0157 1.0126 IR Inten -- 108.1908 1.3330 4.8352 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.00 0.05 0.00 -0.01 0.07 -0.04 -0.00 2 6 -0.11 0.00 0.00 -0.02 -0.00 0.01 0.02 0.07 0.01 3 6 0.05 0.07 -0.01 -0.06 0.01 0.01 -0.08 -0.03 -0.01 4 6 -0.09 0.00 -0.01 0.07 -0.07 0.01 0.06 -0.05 0.02 5 6 0.26 -0.01 -0.03 0.04 0.12 -0.01 0.02 0.09 -0.01 6 6 -0.06 0.01 -0.01 -0.07 -0.07 -0.01 -0.05 -0.04 -0.00 7 1 -0.28 -0.09 0.04 -0.29 -0.22 -0.07 0.18 0.08 -0.00 8 1 -0.10 -0.17 -0.01 0.06 0.06 -0.00 -0.38 -0.23 -0.04 9 1 0.26 -0.06 -0.02 0.07 0.50 -0.00 0.09 -0.10 -0.01 10 8 -0.14 -0.02 0.06 -0.01 0.02 -0.00 -0.00 0.01 -0.00 11 1 0.06 0.06 -0.04 -0.28 -0.09 0.11 -0.25 -0.08 0.11 12 1 -0.10 0.16 -0.01 -0.02 0.04 0.01 0.45 -0.29 0.05 13 1 -0.46 0.20 0.02 0.23 -0.17 0.05 -0.16 0.08 -0.01 14 1 0.22 0.12 0.01 -0.27 -0.16 -0.00 0.12 0.04 0.01 15 1 0.28 0.23 0.07 0.11 0.11 0.05 -0.14 -0.04 0.02 16 1 -0.14 0.03 -0.00 -0.00 -0.25 0.01 0.03 0.44 0.01 17 6 0.06 -0.01 -0.04 0.01 0.02 -0.01 -0.01 -0.04 0.00 18 1 0.10 0.02 -0.00 -0.09 -0.01 0.03 0.14 0.05 -0.02 19 1 -0.01 0.01 0.01 0.08 -0.02 -0.00 -0.16 0.04 0.03 20 1 0.14 0.03 -0.03 0.05 -0.04 -0.01 -0.01 0.09 0.00 21 1 0.13 -0.07 0.01 0.33 -0.18 0.00 -0.11 0.08 -0.02 22 1 0.23 -0.21 0.07 -0.11 0.09 -0.03 0.04 -0.03 0.01 25 26 27 A A A Frequencies -- 1099.0112 1151.0779 1175.8902 Red. masses -- 2.9195 1.5231 2.1240 Frc consts -- 2.0776 1.1890 1.7304 IR Inten -- 29.6387 19.9532 0.9156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.06 0.03 -0.05 0.05 0.03 -0.03 -0.07 2 6 0.27 -0.01 -0.02 0.03 0.11 -0.06 -0.04 0.09 0.12 3 6 -0.04 0.07 -0.06 -0.04 -0.04 0.03 0.01 -0.05 -0.11 4 6 -0.05 -0.07 0.01 0.05 -0.01 -0.06 0.02 0.05 0.08 5 6 0.15 -0.01 -0.07 -0.00 -0.02 0.06 -0.03 -0.07 -0.11 6 6 -0.03 0.09 0.02 -0.06 0.02 -0.03 -0.04 0.01 0.13 7 1 0.01 0.13 0.07 0.12 0.19 0.12 0.21 0.05 -0.09 8 1 0.12 0.07 0.04 0.07 -0.07 -0.01 0.08 0.35 0.12 9 1 0.24 0.01 -0.07 -0.20 0.11 0.05 0.10 -0.06 -0.11 10 8 -0.06 -0.00 0.04 -0.00 -0.02 0.00 -0.00 0.00 0.02 11 1 -0.02 0.01 -0.00 0.42 0.15 -0.20 0.08 0.03 -0.04 12 1 -0.02 0.03 0.02 -0.11 0.21 -0.07 -0.24 -0.11 0.04 13 1 0.08 -0.17 0.07 -0.16 0.06 0.04 0.10 0.11 -0.17 14 1 -0.01 -0.24 -0.04 -0.36 -0.10 -0.01 -0.03 -0.25 -0.10 15 1 -0.30 0.02 0.14 0.29 0.10 -0.06 0.00 0.03 0.08 16 1 0.37 -0.07 -0.02 -0.00 0.10 -0.06 -0.02 0.11 0.12 17 6 -0.12 0.01 0.10 -0.00 -0.06 0.04 0.00 -0.05 -0.08 18 1 -0.11 -0.04 -0.03 0.22 0.03 -0.08 0.10 0.09 0.12 19 1 -0.06 0.03 -0.04 -0.17 0.08 -0.05 -0.22 -0.01 0.15 20 1 -0.41 -0.02 0.06 -0.16 0.12 0.02 0.32 0.10 -0.04 21 1 0.02 0.22 -0.03 0.16 -0.18 0.05 0.37 0.02 -0.03 22 1 -0.33 -0.01 0.14 -0.18 0.10 -0.04 -0.26 0.04 0.12 28 29 30 A A A Frequencies -- 1227.9883 1254.0681 1273.7153 Red. masses -- 1.3977 1.3298 1.2469 Frc consts -- 1.2418 1.2322 1.1918 IR Inten -- 17.1324 19.1234 0.2792 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.09 -0.00 -0.01 -0.00 -0.06 -0.00 -0.02 2 6 0.00 -0.10 0.04 0.01 0.01 0.07 0.03 0.00 0.06 3 6 -0.03 0.03 0.03 0.03 0.01 -0.08 -0.05 0.00 -0.03 4 6 0.02 -0.03 -0.00 -0.03 -0.02 0.05 0.06 -0.01 0.01 5 6 0.00 0.03 -0.00 0.03 0.05 0.06 -0.03 -0.00 -0.03 6 6 -0.03 -0.02 0.03 0.02 0.00 -0.06 0.06 0.00 0.00 7 1 0.39 0.19 -0.02 -0.03 0.02 0.03 -0.27 -0.21 -0.07 8 1 -0.35 -0.10 0.00 -0.25 -0.29 -0.08 0.05 0.05 -0.00 9 1 -0.17 0.02 -0.00 -0.25 0.35 0.06 -0.30 0.04 -0.04 10 8 -0.01 -0.02 0.01 -0.00 -0.03 -0.00 0.00 0.00 -0.01 11 1 0.34 0.11 -0.16 0.26 0.08 -0.13 0.01 0.01 -0.00 12 1 0.10 -0.04 0.01 -0.31 0.09 0.02 0.05 -0.07 0.00 13 1 -0.20 0.09 0.01 0.31 -0.21 0.04 -0.29 0.23 -0.08 14 1 0.01 0.05 0.04 0.04 -0.17 -0.07 -0.20 -0.17 -0.03 15 1 0.18 0.16 0.06 -0.22 -0.07 0.04 0.31 0.26 0.10 16 1 -0.04 -0.34 0.04 -0.10 0.21 0.06 0.31 0.00 0.08 17 6 -0.00 0.06 -0.02 -0.01 -0.01 -0.04 -0.01 -0.00 0.01 18 1 -0.19 -0.03 0.05 0.00 0.04 0.07 0.01 0.01 0.02 19 1 0.14 -0.06 0.04 -0.07 -0.02 0.07 0.01 -0.01 0.02 20 1 0.09 -0.12 -0.01 0.12 0.03 -0.02 -0.04 0.00 0.01 21 1 -0.04 0.21 -0.09 -0.23 0.13 -0.02 -0.20 0.17 -0.02 22 1 -0.26 0.15 -0.00 0.15 -0.10 0.02 0.34 -0.26 0.09 31 32 33 A A A Frequencies -- 1292.1982 1333.7238 1337.0933 Red. masses -- 1.3013 1.3847 1.2458 Frc consts -- 1.2802 1.4513 1.3123 IR Inten -- 14.5809 1.2644 2.0322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.04 -0.09 0.02 -0.06 0.00 0.01 -0.02 2 6 -0.02 -0.02 -0.06 -0.03 0.07 -0.02 -0.08 -0.03 -0.02 3 6 -0.01 -0.00 -0.00 0.06 0.01 0.03 -0.06 -0.05 -0.05 4 6 -0.01 -0.00 0.09 -0.05 0.01 -0.01 0.00 0.03 0.00 5 6 -0.01 0.02 -0.08 0.01 0.02 0.00 -0.00 0.01 0.04 6 6 -0.01 -0.03 -0.00 0.07 0.02 0.05 0.00 -0.00 0.00 7 1 -0.04 -0.06 -0.05 0.02 -0.06 -0.06 0.10 0.05 0.01 8 1 0.23 0.14 0.02 -0.45 -0.18 -0.01 -0.14 -0.08 -0.01 9 1 -0.19 0.44 -0.09 -0.16 -0.04 0.00 0.14 -0.11 0.04 10 8 -0.01 -0.03 0.02 -0.00 -0.01 -0.00 -0.00 0.00 0.00 11 1 0.39 0.13 -0.18 0.06 0.02 -0.02 -0.04 -0.01 0.01 12 1 0.19 -0.31 0.09 0.24 -0.12 0.02 -0.26 0.15 -0.02 13 1 -0.05 0.09 -0.07 0.06 -0.07 0.03 0.30 -0.13 -0.01 14 1 0.36 0.20 0.03 -0.20 -0.04 0.00 0.31 0.10 -0.02 15 1 -0.13 -0.06 0.01 -0.16 -0.15 -0.05 0.27 0.17 0.04 16 1 0.14 0.12 -0.05 0.23 -0.32 -0.01 0.65 0.15 0.02 17 6 0.01 0.00 0.03 0.00 -0.03 0.02 0.01 0.01 0.05 18 1 0.02 -0.03 -0.08 0.10 0.00 -0.04 0.08 -0.03 -0.12 19 1 0.05 0.03 -0.07 -0.03 0.04 -0.07 0.12 0.02 -0.11 20 1 -0.09 -0.01 0.02 -0.04 0.07 0.02 -0.08 -0.03 0.04 21 1 0.10 -0.15 0.03 0.51 -0.17 -0.00 0.08 -0.01 -0.02 22 1 0.04 0.03 -0.04 0.12 -0.15 0.07 -0.04 0.02 0.01 34 35 36 A A A Frequencies -- 1345.7448 1351.9564 1373.9521 Red. masses -- 1.2828 1.2716 1.3860 Frc consts -- 1.3688 1.3694 1.5415 IR Inten -- 2.3617 3.8039 1.4858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.01 0.01 0.00 0.00 -0.05 0.06 0.02 2 6 -0.03 0.03 0.01 -0.00 -0.00 0.04 0.00 -0.14 -0.00 3 6 0.03 0.03 -0.00 0.02 -0.03 0.01 0.04 0.06 -0.02 4 6 0.05 -0.04 0.00 -0.11 0.07 -0.03 0.00 -0.02 -0.01 5 6 -0.02 -0.02 0.01 -0.03 -0.00 -0.02 -0.01 -0.01 0.00 6 6 -0.08 -0.07 -0.04 -0.01 -0.01 -0.03 0.01 -0.01 0.01 7 1 0.47 0.25 0.01 0.04 0.04 0.00 0.12 0.06 0.04 8 1 0.18 0.03 -0.01 0.10 -0.03 -0.02 -0.10 0.03 -0.00 9 1 0.33 0.21 0.02 0.48 0.16 -0.01 0.05 0.01 0.00 10 8 -0.00 0.01 0.01 -0.01 -0.02 0.03 -0.00 0.00 0.00 11 1 -0.04 -0.01 0.01 0.20 0.06 -0.09 -0.02 -0.00 0.01 12 1 -0.17 0.10 -0.02 0.47 -0.20 0.02 0.04 0.06 -0.00 13 1 -0.21 0.09 0.01 0.29 -0.17 0.01 -0.14 0.07 -0.03 14 1 -0.07 -0.05 -0.01 -0.30 -0.12 -0.02 -0.29 -0.28 -0.03 15 1 -0.24 -0.11 0.00 0.31 0.12 -0.01 -0.00 0.04 -0.01 16 1 0.21 -0.22 0.02 0.07 0.04 0.04 -0.01 0.71 0.00 17 6 0.00 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.03 0.00 18 1 0.05 0.01 -0.01 0.02 0.02 0.03 -0.05 -0.03 -0.07 19 1 0.02 0.00 -0.03 0.01 -0.02 0.03 0.05 -0.03 0.07 20 1 -0.01 0.03 0.01 0.01 -0.00 -0.00 0.00 -0.17 -0.00 21 1 -0.03 0.02 -0.02 -0.19 0.10 -0.01 0.32 -0.29 0.03 22 1 0.44 -0.20 -0.01 0.10 -0.04 -0.01 -0.01 0.04 0.00 37 38 39 A A A Frequencies -- 1385.3990 1396.9922 1407.0204 Red. masses -- 1.4845 1.4751 1.2757 Frc consts -- 1.6787 1.6961 1.4880 IR Inten -- 8.0530 15.6867 1.1913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.00 0.06 -0.05 -0.00 0.04 -0.03 0.00 2 6 0.09 0.00 -0.01 -0.09 -0.00 -0.00 -0.03 -0.00 -0.01 3 6 -0.08 -0.03 0.00 0.06 0.03 -0.00 0.04 0.02 0.00 4 6 0.05 0.02 0.01 0.03 -0.00 0.01 0.00 -0.00 0.00 5 6 -0.07 -0.07 0.01 -0.04 -0.09 -0.00 -0.00 -0.05 -0.00 6 6 0.08 0.04 -0.02 0.05 0.06 -0.01 0.01 0.03 -0.01 7 1 -0.08 -0.01 0.05 -0.17 -0.04 0.02 -0.09 -0.01 0.01 8 1 -0.32 -0.18 -0.05 -0.18 -0.16 -0.02 -0.03 -0.07 -0.01 9 1 0.50 0.37 0.02 0.21 0.38 -0.00 -0.01 0.19 -0.00 10 8 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.01 -0.00 11 1 0.01 0.00 -0.00 -0.08 -0.03 0.04 -0.08 -0.03 0.04 12 1 -0.16 -0.03 -0.02 -0.03 -0.05 0.00 0.03 -0.03 0.00 13 1 -0.10 0.08 0.03 -0.22 0.14 -0.00 -0.13 0.07 -0.00 14 1 0.28 0.16 0.03 -0.17 -0.05 -0.02 -0.15 -0.02 -0.01 15 1 0.19 0.11 0.01 -0.20 -0.10 0.03 -0.13 -0.05 0.04 16 1 -0.35 -0.03 -0.03 0.30 -0.01 0.01 0.13 0.00 0.00 17 6 -0.03 -0.00 -0.01 0.09 0.00 -0.00 -0.11 0.00 0.04 18 1 0.03 0.04 0.01 -0.23 -0.14 0.07 0.41 0.17 -0.24 19 1 0.03 -0.04 0.00 -0.23 0.14 0.08 0.42 -0.16 -0.24 20 1 0.10 0.00 0.00 -0.32 -0.01 -0.04 0.49 -0.00 0.09 21 1 0.26 -0.04 0.03 -0.14 0.14 -0.02 -0.13 0.07 -0.01 22 1 0.08 -0.05 -0.04 -0.31 0.16 -0.04 -0.19 0.09 -0.00 40 41 42 A A A Frequencies -- 1431.1300 1479.1992 1482.9532 Red. masses -- 1.5506 1.0877 1.0980 Frc consts -- 1.8711 1.4022 1.4227 IR Inten -- 6.1095 0.7900 8.0213 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.02 0.02 -0.02 -0.02 -0.03 0.02 2 6 -0.02 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.04 0.00 -0.02 0.02 0.02 0.02 -0.04 -0.02 4 6 0.05 -0.07 -0.01 -0.02 -0.02 0.02 -0.01 -0.03 0.02 5 6 -0.10 0.15 -0.03 0.01 -0.03 0.00 0.00 0.01 -0.00 6 6 0.05 -0.02 0.00 0.02 -0.02 -0.03 0.02 -0.04 -0.02 7 1 -0.31 -0.18 0.05 -0.06 0.13 0.36 -0.09 0.09 0.37 8 1 -0.07 0.14 -0.02 -0.21 0.30 -0.05 -0.18 0.36 -0.05 9 1 0.47 -0.42 -0.03 -0.03 0.12 0.00 0.00 -0.02 -0.00 10 8 -0.02 -0.04 0.04 0.00 0.01 -0.00 -0.00 -0.00 0.00 11 1 0.42 0.14 -0.19 -0.05 -0.02 0.02 0.02 0.01 -0.01 12 1 -0.17 0.09 -0.02 0.19 0.26 0.05 0.11 0.23 0.03 13 1 -0.12 -0.01 0.06 0.07 0.10 -0.31 0.06 0.06 -0.24 14 1 0.00 -0.13 0.01 0.16 -0.21 0.04 -0.19 0.34 -0.06 15 1 -0.18 -0.12 -0.09 0.08 -0.07 -0.25 -0.10 0.09 0.37 16 1 0.06 -0.02 -0.00 0.00 -0.05 -0.00 0.00 0.00 0.00 17 6 -0.01 -0.01 0.01 0.00 -0.02 -0.00 0.00 0.00 0.00 18 1 0.04 0.01 -0.03 -0.07 0.02 0.16 0.02 -0.01 -0.06 19 1 0.03 0.00 -0.06 0.07 0.02 -0.15 -0.03 0.00 0.04 20 1 0.05 0.03 0.01 -0.01 0.25 0.00 0.01 -0.08 0.00 21 1 -0.10 -0.05 -0.01 -0.18 -0.26 -0.05 0.15 0.29 0.05 22 1 -0.06 -0.00 0.07 -0.08 -0.09 0.29 0.09 0.07 -0.31 43 44 45 A A A Frequencies -- 1487.3061 1488.9285 1490.1386 Red. masses -- 1.0748 1.0560 1.0641 Frc consts -- 1.4008 1.3794 1.3921 IR Inten -- 4.3427 24.0290 7.4947 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.02 0.02 -0.01 -0.01 0.00 0.01 2 6 0.02 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.05 -0.00 3 6 0.01 -0.03 -0.02 0.01 -0.02 -0.01 0.01 -0.00 -0.01 4 6 0.01 0.02 -0.02 0.01 0.02 -0.01 0.01 0.00 -0.01 5 6 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.00 6 6 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.00 0.01 7 1 -0.01 0.05 0.13 -0.03 0.05 0.15 0.03 -0.02 -0.06 8 1 -0.07 0.12 -0.02 -0.08 0.13 -0.02 0.03 -0.04 0.01 9 1 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.03 -0.00 10 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 11 1 -0.02 -0.00 0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 12 1 -0.11 -0.21 -0.04 -0.11 -0.19 -0.03 -0.06 -0.09 -0.02 13 1 -0.03 -0.08 0.22 -0.04 -0.06 0.20 -0.04 -0.03 0.11 14 1 -0.15 0.24 -0.04 -0.09 0.21 -0.03 -0.12 0.14 -0.03 15 1 -0.03 0.09 0.27 -0.06 0.05 0.20 -0.03 0.07 0.19 16 1 -0.05 -0.00 0.01 0.05 -0.01 -0.02 0.00 0.12 -0.00 17 6 0.01 0.00 0.03 -0.01 0.01 -0.04 -0.00 -0.05 -0.00 18 1 -0.20 -0.25 -0.29 0.25 0.28 0.27 -0.18 0.06 0.44 19 1 -0.22 0.25 -0.24 0.20 -0.29 0.38 0.21 0.03 -0.39 20 1 0.25 -0.04 0.04 -0.32 -0.09 -0.05 -0.03 0.65 -0.00 21 1 -0.18 -0.30 -0.05 -0.12 -0.25 -0.04 0.08 0.05 0.01 22 1 -0.05 -0.11 0.33 -0.07 -0.07 0.25 0.00 0.05 -0.09 46 47 48 A A A Frequencies -- 1498.8155 2969.1233 2975.9080 Red. masses -- 1.1063 1.0823 1.0805 Frc consts -- 1.4642 5.6215 5.6379 IR Inten -- 0.4675 56.9200 3.6861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.02 2 6 -0.01 -0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.07 3 6 -0.01 0.03 0.02 -0.00 0.00 0.01 -0.00 -0.00 0.02 4 6 0.01 0.05 -0.03 0.00 0.00 0.01 -0.00 -0.00 -0.00 5 6 0.03 -0.01 -0.00 -0.00 0.00 -0.08 0.00 -0.00 0.02 6 6 0.01 -0.04 -0.02 0.00 -0.00 0.01 -0.00 0.00 -0.00 7 1 -0.05 0.11 0.34 -0.03 0.04 -0.02 0.02 -0.04 0.02 8 1 -0.14 0.34 -0.04 0.01 -0.00 -0.11 -0.00 0.00 0.01 9 1 -0.08 0.01 -0.00 -0.01 -0.00 0.96 0.00 0.00 -0.19 10 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 1 -0.04 -0.01 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 12 1 -0.17 -0.42 -0.06 0.02 0.00 -0.12 -0.00 -0.00 0.02 13 1 -0.08 -0.12 0.42 -0.02 -0.03 -0.01 0.01 0.03 0.01 14 1 0.11 -0.27 0.04 0.01 -0.00 -0.08 0.03 -0.01 -0.23 15 1 0.08 -0.06 -0.27 0.01 -0.01 0.01 -0.01 0.01 -0.00 16 1 0.04 0.00 0.01 -0.01 -0.00 0.17 -0.05 -0.00 0.91 17 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 18 1 -0.01 -0.02 -0.03 -0.00 0.01 -0.00 -0.02 0.04 -0.02 19 1 -0.00 0.02 -0.04 -0.00 -0.01 -0.00 -0.02 -0.04 -0.02 20 1 0.03 0.01 0.01 0.00 0.00 -0.01 0.01 0.00 -0.06 21 1 0.09 0.24 0.03 0.01 0.00 -0.08 0.02 0.01 -0.23 22 1 0.06 0.06 -0.24 0.00 0.01 0.01 -0.01 -0.01 -0.00 49 50 51 A A A Frequencies -- 2993.2632 2999.5549 3005.1133 Red. masses -- 1.0666 1.0660 1.0595 Frc consts -- 5.6302 5.6509 5.6372 IR Inten -- 30.1833 82.2082 32.1319 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.00 0.01 0.01 2 6 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.00 0.00 0.00 3 6 0.01 -0.02 -0.05 0.01 -0.02 -0.04 -0.00 0.01 0.00 4 6 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 -0.01 0.02 5 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.03 -0.04 -0.04 7 1 0.02 -0.04 0.01 -0.05 0.10 -0.05 -0.24 0.44 -0.22 8 1 -0.01 0.00 0.11 0.00 -0.00 -0.03 -0.07 0.01 0.68 9 1 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.00 -0.00 10 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 1 0.01 0.01 -0.14 0.01 0.01 -0.14 0.04 0.01 -0.37 13 1 -0.01 -0.02 -0.00 -0.01 -0.02 -0.01 0.09 0.16 0.09 14 1 -0.07 0.03 0.65 -0.06 0.02 0.57 0.01 -0.00 -0.10 15 1 -0.10 0.19 -0.10 -0.11 0.20 -0.10 0.05 -0.09 0.04 16 1 -0.00 -0.00 0.00 -0.02 -0.00 0.30 0.00 -0.00 -0.01 17 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 18 1 0.00 0.00 -0.00 0.05 -0.09 0.04 -0.02 0.05 -0.02 19 1 0.00 0.00 0.00 0.05 0.09 0.04 -0.02 -0.04 -0.02 20 1 0.00 -0.00 -0.00 0.01 0.00 -0.20 -0.01 -0.00 0.07 21 1 0.06 0.03 -0.65 -0.05 -0.03 0.58 0.00 0.00 -0.03 22 1 0.10 0.19 0.11 -0.12 -0.22 -0.12 -0.05 -0.11 -0.05 52 53 54 A A A Frequencies -- 3010.5612 3011.4057 3040.7271 Red. masses -- 1.0538 1.0463 1.0954 Frc consts -- 5.6274 5.5904 5.9673 IR Inten -- 161.0745 7.9201 133.0107 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.02 -0.04 -0.03 2 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.02 0.02 4 6 0.02 0.03 -0.04 -0.01 -0.01 0.03 -0.01 -0.01 -0.01 5 6 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.01 6 6 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.02 -0.04 0.04 7 1 -0.11 0.20 -0.10 0.08 -0.14 0.07 -0.24 0.43 -0.20 8 1 -0.02 0.00 0.20 0.02 -0.00 -0.24 0.03 -0.02 -0.29 9 1 -0.00 -0.00 0.08 0.00 0.00 -0.05 -0.00 0.00 -0.07 10 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 1 -0.06 -0.02 0.62 0.04 0.01 -0.42 -0.00 -0.00 -0.00 13 1 -0.16 -0.29 -0.15 0.09 0.16 0.08 0.07 0.13 0.06 14 1 -0.01 0.00 0.11 -0.01 0.01 0.12 0.01 -0.01 -0.11 15 1 -0.08 0.16 -0.08 0.03 -0.06 0.03 -0.15 0.27 -0.13 16 1 -0.00 0.00 0.06 -0.00 -0.00 0.04 -0.00 -0.00 0.02 17 6 0.02 0.00 -0.01 0.04 0.00 -0.02 -0.00 0.00 0.00 18 1 -0.13 0.24 -0.11 -0.19 0.35 -0.16 0.01 -0.01 0.01 19 1 -0.13 -0.24 -0.11 -0.19 -0.35 -0.16 -0.01 -0.01 -0.01 20 1 -0.03 -0.00 0.35 -0.04 -0.00 0.52 0.00 0.00 -0.03 21 1 -0.00 -0.00 0.05 -0.01 -0.01 0.15 -0.02 -0.02 0.14 22 1 -0.03 -0.07 -0.03 0.01 0.02 0.01 0.29 0.55 0.26 55 56 57 A A A Frequencies -- 3044.4514 3046.7850 3055.0198 Red. masses -- 1.0988 1.0994 1.1011 Frc consts -- 6.0006 6.0130 6.0546 IR Inten -- 9.3919 98.3326 102.3524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 -0.02 -0.04 -0.05 0.00 0.00 -0.00 2 6 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 3 6 0.02 -0.05 0.05 -0.01 0.03 -0.02 -0.00 0.00 -0.01 4 6 -0.00 -0.00 0.01 0.01 0.01 0.00 -0.03 -0.05 -0.06 5 6 -0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.01 6 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 -0.00 0.01 -0.01 7 1 0.20 -0.35 0.16 0.13 -0.24 0.11 0.06 -0.10 0.05 8 1 -0.04 0.02 0.35 -0.05 0.02 0.41 -0.01 0.01 0.11 9 1 0.00 0.00 0.06 0.00 0.00 0.06 0.00 -0.00 0.12 10 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 1 0.02 0.00 -0.13 -0.00 -0.00 0.03 -0.05 -0.03 0.45 13 1 0.02 0.03 0.02 -0.09 -0.16 -0.08 0.37 0.68 0.32 14 1 0.03 -0.02 -0.27 -0.02 0.01 0.14 -0.02 0.01 0.15 15 1 -0.33 0.60 -0.28 0.17 -0.33 0.15 0.02 -0.04 0.02 16 1 0.00 -0.00 -0.06 -0.00 -0.00 0.12 0.00 0.00 0.03 17 6 -0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 0.00 18 1 0.01 -0.02 0.01 -0.02 0.04 -0.01 -0.01 0.02 -0.01 19 1 0.00 0.01 -0.00 -0.02 -0.05 -0.02 -0.01 -0.02 -0.01 20 1 -0.01 0.00 0.07 0.01 0.00 -0.11 0.00 -0.00 -0.01 21 1 -0.01 -0.01 0.12 -0.04 -0.03 0.31 -0.01 -0.00 0.04 22 1 0.03 0.05 0.03 0.27 0.51 0.24 -0.00 -0.00 0.00 58 59 60 A A A Frequencies -- 3067.4850 3073.6848 3806.3151 Red. masses -- 1.1006 1.1018 1.0664 Frc consts -- 6.1015 6.1331 9.1027 IR Inten -- 99.6074 61.9817 44.1693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.01 -0.01 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 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 9 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.05 0.02 11 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.48 0.81 -0.34 12 1 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.00 0.01 0.05 0.00 -0.00 -0.01 0.00 -0.00 -0.00 15 1 0.04 -0.07 0.03 -0.01 0.02 -0.01 0.00 0.00 -0.00 16 1 -0.01 -0.00 0.13 -0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 -0.03 0.00 -0.09 0.00 -0.09 -0.00 -0.00 0.00 0.00 18 1 0.21 -0.39 0.15 -0.33 0.56 -0.26 -0.00 0.00 0.00 19 1 0.21 0.38 0.15 0.33 0.57 0.26 0.00 0.00 0.00 20 1 -0.08 -0.00 0.72 -0.00 -0.02 0.00 -0.00 -0.00 0.00 21 1 -0.00 -0.01 0.05 -0.00 -0.00 0.01 -0.00 0.00 0.00 22 1 0.03 0.07 0.03 0.01 0.02 0.01 -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 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 114.10447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 430.340764 1364.817759 1675.644659 X 0.999966 -0.008237 0.001010 Y 0.008238 0.999965 -0.001274 Z -0.000999 0.001282 0.999999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20127 0.06346 0.05169 Rotational constants (GHZ): 4.19375 1.32233 1.07704 Zero-point vibrational energy 528408.9 (Joules/Mol) 126.29276 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 158.68 310.13 341.56 366.91 382.40 (Kelvin) 410.37 507.48 543.11 609.67 678.62 701.56 856.55 1108.84 1143.92 1218.01 1285.35 1345.85 1370.93 1408.12 1448.59 1458.57 1503.79 1543.11 1569.24 1581.23 1656.14 1691.84 1766.80 1804.32 1832.59 1859.18 1918.93 1923.78 1936.23 1945.16 1976.81 1993.28 2009.96 2024.39 2059.08 2128.24 2133.64 2139.90 2142.24 2143.98 2156.46 4271.91 4281.67 4306.64 4315.69 4323.69 4331.53 4332.74 4374.93 4380.29 4383.64 4395.49 4413.43 4422.35 5476.44 Zero-point correction= 0.201260 (Hartree/Particle) Thermal correction to Energy= 0.209649 Thermal correction to Enthalpy= 0.210593 Thermal correction to Gibbs Free Energy= 0.169073 Sum of electronic and zero-point Energies= -350.325983 Sum of electronic and thermal Energies= -350.317594 Sum of electronic and thermal Enthalpies= -350.316650 Sum of electronic and thermal Free Energies= -350.358171 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 131.557 33.152 87.388 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.111 Rotational 0.889 2.981 28.378 Vibrational 129.779 27.190 18.899 Vibration 1 0.606 1.941 3.264 Vibration 2 0.645 1.817 1.996 Vibration 3 0.656 1.783 1.822 Vibration 4 0.665 1.754 1.696 Vibration 5 0.672 1.736 1.623 Vibration 6 0.683 1.701 1.502 Vibration 7 0.729 1.570 1.154 Vibration 8 0.748 1.518 1.049 Vibration 9 0.786 1.419 0.879 Vibration 10 0.829 1.313 0.733 Vibration 11 0.844 1.278 0.690 Vibration 12 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.170628D-77 -77.767950 -179.067323 Total V=0 0.638693D+15 14.805292 34.090445 Vib (Bot) 0.100291D-90 -90.998738 -209.532338 Vib (Bot) 1 0.185689D+01 0.268786 0.618903 Vib (Bot) 2 0.919361D+00 -0.036514 -0.084076 Vib (Bot) 3 0.826930D+00 -0.082531 -0.190036 Vib (Bot) 4 0.763506D+00 -0.117188 -0.269835 Vib (Bot) 5 0.728694D+00 -0.137455 -0.316501 Vib (Bot) 6 0.672211D+00 -0.172494 -0.397182 Vib (Bot) 7 0.522163D+00 -0.282194 -0.649775 Vib (Bot) 8 0.479817D+00 -0.318924 -0.734350 Vib (Bot) 9 0.413194D+00 -0.383846 -0.883838 Vib (Bot) 10 0.357115D+00 -0.447192 -1.029699 Vib (Bot) 11 0.340751D+00 -0.467563 -1.076604 Vib (Bot) 12 0.252019D+00 -0.598567 -1.378252 Vib (V=0) 0.375408D+02 1.574504 3.625429 Vib (V=0) 1 0.242303D+01 0.384359 0.885018 Vib (V=0) 2 0.154653D+01 0.189358 0.436014 Vib (V=0) 3 0.146634D+01 0.166235 0.382769 Vib (V=0) 4 0.141266D+01 0.150036 0.345472 Vib (V=0) 5 0.138374D+01 0.141054 0.324790 Vib (V=0) 6 0.133778D+01 0.126383 0.291008 Vib (V=0) 7 0.122295D+01 0.087408 0.201265 Vib (V=0) 8 0.119298D+01 0.076634 0.176456 Vib (V=0) 9 0.114864D+01 0.060183 0.138576 Vib (V=0) 10 0.111444D+01 0.047055 0.108348 Vib (V=0) 11 0.110507D+01 0.043390 0.099910 Vib (V=0) 12 0.105992D+01 0.025274 0.058196 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.479080D+08 7.680408 17.684793 Rotational 0.355124D+06 5.550380 12.780223 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020508 0.000026374 -0.000014369 2 6 -0.000014077 -0.000005697 0.000014209 3 6 0.000019331 0.000016014 -0.000010183 4 6 -0.000008723 -0.000010807 0.000035216 5 6 0.000042809 0.000049489 -0.000046672 6 6 -0.000027675 -0.000019031 0.000003517 7 1 0.000001814 0.000000829 0.000003876 8 1 0.000002587 0.000001783 -0.000003028 9 1 -0.000002857 -0.000004285 0.000000799 10 8 -0.000029507 -0.000045037 0.000049916 11 1 -0.000000116 -0.000001673 -0.000018858 12 1 0.000000263 0.000002602 -0.000006661 13 1 -0.000002917 0.000000942 -0.000008140 14 1 -0.000000065 -0.000003120 0.000005038 15 1 -0.000000911 -0.000000580 -0.000003216 16 1 0.000001513 0.000002000 -0.000004687 17 6 -0.000011120 -0.000005628 0.000005223 18 1 0.000004827 0.000002373 -0.000005380 19 1 0.000007148 0.000001202 -0.000001083 20 1 0.000001907 0.000001510 -0.000000520 21 1 -0.000003875 -0.000002634 0.000000917 22 1 -0.000000863 -0.000006626 0.000004084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049916 RMS 0.000016479 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061944 RMS 0.000006798 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 --- 0.00245 0.00250 0.00412 0.00474 0.00527 Eigenvalues --- 0.01511 0.01560 0.03330 0.03665 0.03747 Eigenvalues --- 0.03802 0.03897 0.03973 0.04265 0.04459 Eigenvalues --- 0.04517 0.04732 0.04869 0.05330 0.05542 Eigenvalues --- 0.05967 0.06360 0.06503 0.06714 0.07206 Eigenvalues --- 0.07459 0.07625 0.08646 0.10846 0.11066 Eigenvalues --- 0.11973 0.12960 0.14424 0.15347 0.16744 Eigenvalues --- 0.17668 0.20074 0.20317 0.24028 0.24249 Eigenvalues --- 0.24414 0.26972 0.27277 0.27691 0.29064 Eigenvalues --- 0.30477 0.31855 0.31864 0.32025 0.32117 Eigenvalues --- 0.32298 0.32683 0.32821 0.32932 0.33039 Eigenvalues --- 0.33119 0.33277 0.33902 0.34698 0.52128 Angle between quadratic step and forces= 54.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008535 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90312 0.00001 0.00000 0.00004 0.00004 2.90316 R2 2.89873 -0.00002 0.00000 -0.00010 -0.00010 2.89863 R3 2.07385 0.00000 0.00000 0.00001 0.00001 2.07386 R4 2.06754 -0.00000 0.00000 0.00000 0.00000 2.06754 R5 2.90343 0.00001 0.00000 0.00003 0.00003 2.90346 R6 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 R7 2.89108 -0.00000 0.00000 -0.00001 -0.00001 2.89107 R8 2.89781 -0.00002 0.00000 -0.00010 -0.00010 2.89771 R9 2.07383 0.00000 0.00000 0.00001 0.00001 2.07384 R10 2.06748 -0.00000 0.00000 -0.00000 -0.00000 2.06747 R11 2.87736 0.00001 0.00000 0.00010 0.00010 2.87746 R12 2.07142 -0.00000 0.00000 0.00000 0.00000 2.07142 R13 2.06659 -0.00001 0.00000 -0.00001 -0.00001 2.06657 R14 2.88671 0.00001 0.00000 0.00007 0.00007 2.88678 R15 2.07651 0.00000 0.00000 0.00002 0.00002 2.07652 R16 2.72045 -0.00006 0.00000 -0.00026 -0.00026 2.72019 R17 2.06955 -0.00000 0.00000 -0.00001 -0.00001 2.06955 R18 2.07111 -0.00000 0.00000 0.00000 0.00000 2.07111 R19 1.82364 0.00002 0.00000 0.00004 0.00004 1.82368 R20 2.06617 -0.00001 0.00000 -0.00002 -0.00002 2.06615 R21 2.06615 -0.00001 0.00000 -0.00002 -0.00002 2.06613 R22 2.06851 -0.00000 0.00000 -0.00000 -0.00000 2.06851 A1 1.95683 0.00000 0.00000 0.00006 0.00006 1.95689 A2 1.90071 -0.00000 0.00000 -0.00003 -0.00003 1.90068 A3 1.91983 -0.00001 0.00000 -0.00007 -0.00007 1.91976 A4 1.91066 0.00000 0.00000 0.00003 0.00003 1.91068 A5 1.91570 0.00000 0.00000 0.00008 0.00008 1.91577 A6 1.85737 -0.00000 0.00000 -0.00006 -0.00006 1.85730 A7 1.92251 -0.00000 0.00000 -0.00000 -0.00000 1.92251 A8 1.87702 -0.00000 0.00000 -0.00004 -0.00004 1.87698 A9 1.94931 0.00000 0.00000 -0.00002 -0.00002 1.94930 A10 1.87738 0.00000 0.00000 0.00000 0.00000 1.87739 A11 1.94884 -0.00000 0.00000 0.00000 0.00000 1.94884 A12 1.88549 0.00000 0.00000 0.00006 0.00006 1.88555 A13 1.96192 0.00000 0.00000 0.00001 0.00001 1.96193 A14 1.89969 -0.00000 0.00000 0.00000 0.00000 1.89969 A15 1.91858 -0.00000 0.00000 -0.00004 -0.00004 1.91854 A16 1.90995 0.00000 0.00000 0.00005 0.00005 1.91000 A17 1.91359 0.00000 0.00000 0.00002 0.00002 1.91360 A18 1.85710 -0.00000 0.00000 -0.00004 -0.00004 1.85705 A19 1.94265 -0.00000 0.00000 0.00006 0.00006 1.94271 A20 1.91738 0.00001 0.00000 0.00006 0.00006 1.91744 A21 1.92939 0.00000 0.00000 0.00005 0.00005 1.92944 A22 1.89186 -0.00000 0.00000 -0.00010 -0.00010 1.89176 A23 1.91210 -0.00000 0.00000 -0.00009 -0.00009 1.91201 A24 1.86860 0.00000 0.00000 0.00002 0.00002 1.86862 A25 1.94014 -0.00000 0.00000 -0.00005 -0.00005 1.94009 A26 1.89747 0.00000 0.00000 -0.00002 -0.00002 1.89745 A27 1.87695 -0.00001 0.00000 -0.00007 -0.00007 1.87688 A28 1.89946 -0.00000 0.00000 -0.00005 -0.00005 1.89941 A29 1.95240 0.00001 0.00000 0.00009 0.00009 1.95249 A30 1.89625 0.00000 0.00000 0.00011 0.00011 1.89636 A31 1.94281 -0.00000 0.00000 -0.00003 -0.00003 1.94278 A32 1.92456 0.00000 0.00000 0.00003 0.00003 1.92459 A33 1.91824 0.00000 0.00000 0.00007 0.00007 1.91832 A34 1.91623 -0.00000 0.00000 -0.00003 -0.00003 1.91619 A35 1.89147 -0.00000 0.00000 -0.00002 -0.00002 1.89145 A36 1.86878 -0.00000 0.00000 -0.00002 -0.00002 1.86876 A37 1.89050 -0.00000 0.00000 0.00006 0.00006 1.89056 A38 1.94178 -0.00000 0.00000 -0.00003 -0.00003 1.94175 A39 1.94190 -0.00000 0.00000 -0.00001 -0.00001 1.94189 A40 1.93517 -0.00000 0.00000 -0.00004 -0.00004 1.93513 A41 1.88199 0.00001 0.00000 0.00006 0.00006 1.88205 A42 1.88015 0.00000 0.00000 0.00001 0.00001 1.88016 A43 1.88019 0.00000 0.00000 0.00001 0.00001 1.88020 D1 -0.94266 -0.00000 0.00000 0.00003 0.00003 -0.94264 D2 1.09848 -0.00000 0.00000 0.00000 0.00000 1.09849 D3 -3.11883 0.00000 0.00000 0.00004 0.00004 -3.11879 D4 1.17443 0.00000 0.00000 0.00007 0.00007 1.17450 D5 -3.06761 0.00000 0.00000 0.00005 0.00005 -3.06756 D6 -1.00174 0.00000 0.00000 0.00009 0.00009 -1.00166 D7 -3.07950 -0.00000 0.00000 -0.00006 -0.00006 -3.07956 D8 -1.03835 -0.00000 0.00000 -0.00008 -0.00008 -1.03843 D9 1.02752 -0.00000 0.00000 -0.00005 -0.00005 1.02747 D10 0.96798 0.00000 0.00000 0.00004 0.00004 0.96802 D11 3.09920 0.00000 0.00000 0.00000 0.00000 3.09921 D12 -1.12774 0.00000 0.00000 0.00004 0.00004 -1.12771 D13 -1.14338 0.00000 0.00000 0.00003 0.00003 -1.14336 D14 0.98784 -0.00000 0.00000 -0.00001 -0.00001 0.98783 D15 3.04408 0.00000 0.00000 0.00002 0.00002 3.04410 D16 3.10716 -0.00000 0.00000 0.00005 0.00005 3.10721 D17 -1.04480 -0.00000 0.00000 0.00000 0.00000 -1.04479 D18 1.01144 0.00000 0.00000 0.00004 0.00004 1.01148 D19 0.94111 -0.00000 0.00000 -0.00010 -0.00010 0.94100 D20 -1.17769 -0.00000 0.00000 -0.00018 -0.00018 -1.17787 D21 3.07785 -0.00000 0.00000 -0.00011 -0.00011 3.07774 D22 -1.09981 0.00000 0.00000 -0.00006 -0.00006 -1.09987 D23 3.06458 -0.00000 0.00000 -0.00013 -0.00013 3.06445 D24 1.03693 0.00000 0.00000 -0.00006 -0.00006 1.03688 D25 3.11754 -0.00000 0.00000 -0.00013 -0.00013 3.11742 D26 0.99875 -0.00000 0.00000 -0.00020 -0.00020 0.99855 D27 -1.02890 -0.00000 0.00000 -0.00013 -0.00013 -1.02903 D28 -3.11063 -0.00000 0.00000 -0.00007 -0.00007 -3.11070 D29 -1.01171 0.00000 0.00000 -0.00002 -0.00002 -1.01173 D30 1.08048 0.00000 0.00000 -0.00004 -0.00004 1.08044 D31 1.01115 -0.00000 0.00000 -0.00005 -0.00005 1.01110 D32 3.11007 0.00000 0.00000 -0.00001 -0.00001 3.11006 D33 -1.08092 0.00000 0.00000 -0.00002 -0.00002 -1.08094 D34 -1.04983 -0.00000 0.00000 -0.00009 -0.00009 -1.04992 D35 1.04909 -0.00000 0.00000 -0.00005 -0.00005 1.04905 D36 3.14129 -0.00000 0.00000 -0.00006 -0.00006 3.14122 D37 -0.96298 0.00000 0.00000 0.00005 0.00005 -0.96293 D38 1.13256 -0.00000 0.00000 0.00000 0.00000 1.13256 D39 -3.09220 0.00000 0.00000 0.00009 0.00009 -3.09211 D40 1.14994 0.00000 0.00000 0.00009 0.00009 1.15003 D41 -3.03770 -0.00000 0.00000 0.00005 0.00005 -3.03765 D42 -0.97928 0.00000 0.00000 0.00014 0.00014 -0.97914 D43 -3.10254 0.00000 0.00000 0.00008 0.00008 -3.10247 D44 -1.00700 -0.00000 0.00000 0.00004 0.00004 -1.00697 D45 1.05142 0.00000 0.00000 0.00013 0.00013 1.05154 D46 0.96525 0.00000 0.00000 0.00000 0.00000 0.96525 D47 -1.12522 0.00000 0.00000 0.00011 0.00011 -1.12511 D48 3.10788 0.00000 0.00000 0.00003 0.00003 3.10791 D49 -1.14532 -0.00000 0.00000 -0.00005 -0.00005 -1.14537 D50 3.04739 -0.00000 0.00000 0.00007 0.00007 3.04746 D51 0.99731 0.00000 0.00000 -0.00002 -0.00002 0.99729 D52 3.10446 0.00000 0.00000 0.00004 0.00004 3.10450 D53 1.01399 0.00000 0.00000 0.00015 0.00015 1.01414 D54 -1.03609 0.00000 0.00000 0.00007 0.00007 -1.03603 D55 -0.96975 -0.00000 0.00000 -0.00001 -0.00001 -0.96975 D56 -3.10578 -0.00000 0.00000 -0.00000 -0.00000 -3.10579 D57 1.14174 -0.00000 0.00000 0.00005 0.00005 1.14179 D58 1.11954 -0.00000 0.00000 -0.00010 -0.00010 1.11944 D59 -1.01650 -0.00000 0.00000 -0.00010 -0.00010 -1.01659 D60 -3.05216 -0.00000 0.00000 -0.00004 -0.00004 -3.05220 D61 -3.06827 0.00001 0.00000 0.00006 0.00006 -3.06821 D62 1.07888 0.00001 0.00000 0.00006 0.00006 1.07894 D63 -0.95678 0.00001 0.00000 0.00012 0.00012 -0.95666 D64 3.12665 -0.00000 0.00000 -0.00009 -0.00009 3.12656 D65 -1.02149 -0.00000 0.00000 -0.00015 -0.00015 -1.02163 D66 1.07577 0.00000 0.00000 -0.00008 -0.00008 1.07568 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000333 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-1.802321D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5363 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5339 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5364 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0985 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5299 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5335 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0974 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0941 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5226 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0961 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0936 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5276 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0988 -DE/DX = 0.0 ! ! R16 R(5,10) 1.4396 -DE/DX = -0.0001 ! ! R17 R(6,7) 1.0952 -DE/DX = 0.0 ! ! R18 R(6,8) 1.096 -DE/DX = 0.0 ! ! R19 R(10,11) 0.965 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0934 -DE/DX = 0.0 ! ! R21 R(17,19) 1.0934 -DE/DX = 0.0 ! ! R22 R(17,20) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.1183 -DE/DX = 0.0 ! ! A2 A(2,1,21) 108.9028 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.9982 -DE/DX = 0.0 ! ! A4 A(6,1,21) 109.4726 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.7614 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.4193 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.1519 -DE/DX = 0.0 ! ! A8 A(1,2,16) 107.545 -DE/DX = 0.0 ! ! A9 A(1,2,17) 111.6874 -DE/DX = 0.0 ! ! A10 A(3,2,16) 107.5662 -DE/DX = 0.0 ! ! A11 A(3,2,17) 111.6604 -DE/DX = 0.0 ! ! A12 A(16,2,17) 108.0309 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.4096 -DE/DX = 0.0 ! ! A14 A(2,3,14) 108.8441 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.9267 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.4318 -DE/DX = 0.0 ! ! A17 A(4,3,15) 109.6404 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.4038 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.3059 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.8578 -DE/DX = 0.0 ! ! A21 A(3,4,13) 110.5461 -DE/DX = 0.0 ! ! A22 A(5,4,12) 108.3954 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.5554 -DE/DX = 0.0 ! ! A24 A(12,4,13) 107.0629 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.1617 -DE/DX = 0.0 ! ! A26 A(4,5,9) 108.7169 -DE/DX = 0.0 ! ! A27 A(4,5,10) 107.5412 -DE/DX = 0.0 ! ! A28 A(6,5,9) 108.8309 -DE/DX = 0.0 ! ! A29 A(6,5,10) 111.8642 -DE/DX = 0.0 ! ! A30 A(9,5,10) 108.6471 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.3146 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.2691 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.9073 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.7919 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.3731 -DE/DX = 0.0 ! ! A36 A(7,6,8) 107.0731 -DE/DX = 0.0 ! ! A37 A(5,10,11) 108.3176 -DE/DX = 0.0 ! ! A38 A(2,17,18) 111.2556 -DE/DX = 0.0 ! ! A39 A(2,17,19) 111.2626 -DE/DX = 0.0 ! ! A40 A(2,17,20) 110.8771 -DE/DX = 0.0 ! ! A41 A(18,17,19) 107.8302 -DE/DX = 0.0 ! ! A42 A(18,17,20) 107.7249 -DE/DX = 0.0 ! ! A43 A(19,17,20) 107.7267 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.0106 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 62.9384 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -178.6959 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 67.2897 -DE/DX = 0.0 ! ! D5 D(21,1,2,16) -175.7613 -DE/DX = 0.0 ! ! D6 D(21,1,2,17) -57.3956 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -176.4422 -DE/DX = 0.0 ! ! D8 D(22,1,2,16) -59.4932 -DE/DX = 0.0 ! ! D9 D(22,1,2,17) 58.8725 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.4611 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.5714 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -64.6148 -DE/DX = 0.0 ! ! D13 D(21,1,6,5) -65.511 -DE/DX = 0.0 ! ! D14 D(21,1,6,7) 56.5993 -DE/DX = 0.0 ! ! D15 D(21,1,6,8) 174.4131 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 178.0271 -DE/DX = 0.0 ! ! D17 D(22,1,6,7) -59.8626 -DE/DX = 0.0 ! ! D18 D(22,1,6,8) 57.9512 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 53.9213 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) -67.4765 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) 176.3478 -DE/DX = 0.0 ! ! D22 D(16,2,3,4) -63.0145 -DE/DX = 0.0 ! ! D23 D(16,2,3,14) 175.5877 -DE/DX = 0.0 ! ! D24 D(16,2,3,15) 59.412 -DE/DX = 0.0 ! ! D25 D(17,2,3,4) 178.6221 -DE/DX = 0.0 ! ! D26 D(17,2,3,14) 57.2243 -DE/DX = 0.0 ! ! D27 D(17,2,3,15) -58.9514 -DE/DX = 0.0 ! ! D28 D(1,2,17,18) -178.226 -DE/DX = 0.0 ! ! D29 D(1,2,17,19) -57.9666 -DE/DX = 0.0 ! ! D30 D(1,2,17,20) 61.9072 -DE/DX = 0.0 ! ! D31 D(3,2,17,18) 57.9346 -DE/DX = 0.0 ! ! D32 D(3,2,17,19) 178.194 -DE/DX = 0.0 ! ! D33 D(3,2,17,20) -61.9322 -DE/DX = 0.0 ! ! D34 D(16,2,17,18) -60.1508 -DE/DX = 0.0 ! ! D35 D(16,2,17,19) 60.1086 -DE/DX = 0.0 ! ! D36 D(16,2,17,20) 179.9824 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -55.1746 -DE/DX = 0.0 ! ! D38 D(2,3,4,12) 64.891 -DE/DX = 0.0 ! ! D39 D(2,3,4,13) -177.1701 -DE/DX = 0.0 ! ! D40 D(14,3,4,5) 65.8868 -DE/DX = 0.0 ! ! D41 D(14,3,4,12) -174.0475 -DE/DX = 0.0 ! ! D42 D(14,3,4,13) -56.1087 -DE/DX = 0.0 ! ! D43 D(15,3,4,5) -177.7627 -DE/DX = 0.0 ! ! D44 D(15,3,4,12) -57.6971 -DE/DX = 0.0 ! ! D45 D(15,3,4,13) 60.2418 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 55.3048 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -64.4704 -DE/DX = 0.0 ! ! D48 D(3,4,5,10) 178.0682 -DE/DX = 0.0 ! ! D49 D(12,4,5,6) -65.622 -DE/DX = 0.0 ! ! D50 D(12,4,5,9) 174.6028 -DE/DX = 0.0 ! ! D51 D(12,4,5,10) 57.1414 -DE/DX = 0.0 ! ! D52 D(13,4,5,6) 177.8727 -DE/DX = 0.0 ! ! D53 D(13,4,5,9) 58.0975 -DE/DX = 0.0 ! ! D54 D(13,4,5,10) -59.3638 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) -55.5623 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -177.9483 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 65.4167 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) 64.1451 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) -58.2409 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -174.8759 -DE/DX = 0.0 ! ! D61 D(10,5,6,1) -175.7987 -DE/DX = 0.0 ! ! D62 D(10,5,6,7) 61.8153 -DE/DX = 0.0 ! ! D63 D(10,5,6,8) -54.8197 -DE/DX = 0.0 ! ! D64 D(4,5,10,11) 179.1436 -DE/DX = 0.0 ! ! D65 D(6,5,10,11) -58.5269 -DE/DX = 0.0 ! ! D66 D(9,5,10,11) 61.6369 -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 0.870727D+00 0.221317D+01 0.738233D+01 x -0.479195D+00 -0.121799D+01 -0.406278D+01 y -0.613110D+00 -0.155837D+01 -0.519816D+01 z -0.390684D+00 -0.993020D+00 -0.331236D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.114999D+03 0.170411D+02 0.189608D+02 aniso 0.162329D+02 0.240546D+01 0.267644D+01 xx 0.115252D+03 0.170786D+02 0.190025D+02 yx 0.742350D+01 0.110005D+01 0.122397D+01 yy 0.114561D+03 0.169762D+02 0.188886D+02 zx -0.147311D+01 -0.218293D+00 -0.242884D+00 zy -0.551467D+01 -0.817189D+00 -0.909246D+00 zz 0.115185D+03 0.170687D+02 0.189915D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01960218 0.00150708 0.00230856 6 -1.60838116 2.06640530 -1.27834928 6 -0.01561863 3.46967586 -3.25922097 6 1.20023118 1.66885862 -5.17653479 6 2.76574045 -0.35608033 -3.86200542 6 1.18706687 -1.79854935 -1.92288622 1 2.36946033 -3.19485076 -0.95575370 1 -0.28862882 -2.84520148 -2.93102500 1 4.35417420 0.55857514 -2.88621809 8 3.75892630 -2.00259058 -5.78643746 1 4.77717601 -3.28096971 -4.97738017 1 -0.27135054 0.73390642 -6.29505090 1 2.39389142 2.71594202 -6.49924704 1 1.46687274 4.54553658 -2.28684163 1 -1.18623442 4.85468332 -4.25213012 1 -3.16644383 1.12731879 -2.27812581 6 -2.75325228 3.88629685 0.65441881 1 -3.92863872 5.31456028 -0.26622846 1 -3.93240938 2.88229477 2.02209707 1 -1.27045259 4.87336486 1.70596723 1 1.46734748 0.90227477 1.13300269 1 -1.19015679 -1.07262028 1.32547211 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.870727D+00 0.221317D+01 0.738233D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.870727D+00 0.221317D+01 0.738233D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.114999D+03 0.170411D+02 0.189608D+02 aniso 0.162329D+02 0.240546D+01 0.267644D+01 xx 0.111700D+03 0.165522D+02 0.184168D+02 yx -0.604999D+01 -0.896516D+00 -0.997509D+00 yy 0.116861D+03 0.173170D+02 0.192678D+02 zx -0.591030D+01 -0.875817D+00 -0.974477D+00 zy 0.284448D+01 0.421508D+00 0.468991D+00 zz 0.116437D+03 0.172542D+02 0.191979D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-311+G(2d,p)\C7H14O1\BESSELMAN\04-Fe b-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C7H14O trans 4-methycyclohexanol\\0,1\C,-0.0086633542,0 .0013899426,0.0057221012\C,-0.0083865956,-0.0152538081,1.5418970505\C, 1.43377125,0.0089523274,2.0712466285\C,2.2461230837,1.1780706317,1.501 3891004\C,2.231898915,1.1714787098,-0.0211620513\C,0.8022487681,1.1744 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THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 2 hours 0 minutes 11.0 seconds. Elapsed time: 0 days 2 hours 0 minutes 15.7 seconds. File lengths (MBytes): RWF= 205 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 4 11:23:19 2021.