Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557303/Gau-3023.inp" -scrdir="/scratch/webmo-13362/557303/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3024. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 29-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connecti vity ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------ C7H14O trans (1R,2S)-methylcyclohexanol isomer 3 ------------------------------------------------ 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 C 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 7 B9 6 A8 1 D7 0 H 6 B10 1 A9 2 D8 0 H 5 B11 6 A10 1 D9 0 O 5 B12 6 A11 1 D10 0 H 13 B13 5 A12 6 D11 0 H 4 B14 3 A13 2 D12 0 H 4 B15 3 A14 2 D13 0 H 3 B16 2 A15 1 D14 0 H 3 B17 2 A16 1 D15 0 H 2 B18 1 A17 6 D16 0 H 2 B19 1 A18 6 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.53144 B2 1.53166 B3 1.53243 B4 1.52905 B5 1.53913 B6 1.53106 B7 1.09474 B8 1.09321 B9 1.09048 B10 1.09824 B11 1.10007 B12 1.44019 B13 0.96477 B14 1.096 B15 1.0954 B16 1.09637 B17 1.09345 B18 1.09645 B19 1.09392 B20 1.09749 B21 1.0941 A1 111.13025 A2 110.8172 A3 111.88806 A4 112.95487 A5 111.11007 A6 110.77317 A7 110.55967 A8 111.64916 A9 108.07188 A10 108.20396 A11 108.04039 A12 108.07606 A13 109.79394 A14 110.4179 A15 109.35757 A16 110.62496 A17 109.36789 A18 110.04694 A19 109.24873 A20 110.28465 D1 54.33323 D2 -55.16691 D3 -54.98061 D4 179.1677 D5 -62.37196 D6 56.90552 D7 177.26119 D8 -61.98357 D9 66.01645 D10 -176.58604 D11 -57.1445 D12 65.08789 D13 -177.17126 D14 -66.45224 D15 176.49213 D16 65.71497 D17 -177.46742 D18 66.30412 D19 -177.17928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5314 estimate D2E/DX2 ! ! R2 R(1,6) 1.5391 estimate D2E/DX2 ! ! R3 R(1,21) 1.0975 estimate D2E/DX2 ! ! R4 R(1,22) 1.0941 estimate D2E/DX2 ! ! R5 R(2,3) 1.5317 estimate D2E/DX2 ! ! R6 R(2,19) 1.0965 estimate D2E/DX2 ! ! R7 R(2,20) 1.0939 estimate D2E/DX2 ! ! R8 R(3,4) 1.5324 estimate D2E/DX2 ! ! R9 R(3,17) 1.0964 estimate D2E/DX2 ! ! R10 R(3,18) 1.0934 estimate D2E/DX2 ! ! R11 R(4,5) 1.529 estimate D2E/DX2 ! ! R12 R(4,15) 1.096 estimate D2E/DX2 ! ! R13 R(4,16) 1.0954 estimate D2E/DX2 ! ! R14 R(5,6) 1.5314 estimate D2E/DX2 ! ! R15 R(5,12) 1.1001 estimate D2E/DX2 ! ! R16 R(5,13) 1.4402 estimate D2E/DX2 ! ! R17 R(6,7) 1.5311 estimate D2E/DX2 ! ! R18 R(6,11) 1.0982 estimate D2E/DX2 ! ! R19 R(7,8) 1.0947 estimate D2E/DX2 ! ! R20 R(7,9) 1.0932 estimate D2E/DX2 ! ! R21 R(7,10) 1.0905 estimate D2E/DX2 ! ! R22 R(13,14) 0.9648 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.9549 estimate D2E/DX2 ! ! A2 A(2,1,21) 109.2487 estimate D2E/DX2 ! ! A3 A(2,1,22) 110.2847 estimate D2E/DX2 ! ! A4 A(6,1,21) 108.8363 estimate D2E/DX2 ! ! A5 A(6,1,22) 108.9669 estimate D2E/DX2 ! ! A6 A(21,1,22) 106.3239 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.1302 estimate D2E/DX2 ! ! A8 A(1,2,19) 109.3679 estimate D2E/DX2 ! ! A9 A(1,2,20) 110.0469 estimate D2E/DX2 ! ! A10 A(3,2,19) 109.248 estimate D2E/DX2 ! ! A11 A(3,2,20) 110.308 estimate D2E/DX2 ! ! A12 A(19,2,20) 106.6278 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.8172 estimate D2E/DX2 ! ! A14 A(2,3,17) 109.3576 estimate D2E/DX2 ! ! A15 A(2,3,18) 110.625 estimate D2E/DX2 ! ! A16 A(4,3,17) 109.4856 estimate D2E/DX2 ! ! A17 A(4,3,18) 109.9042 estimate D2E/DX2 ! ! A18 A(17,3,18) 106.5516 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.8881 estimate D2E/DX2 ! ! A20 A(3,4,15) 109.7939 estimate D2E/DX2 ! ! A21 A(3,4,16) 110.4179 estimate D2E/DX2 ! ! A22 A(5,4,15) 108.28 estimate D2E/DX2 ! ! A23 A(5,4,16) 109.319 estimate D2E/DX2 ! ! A24 A(15,4,16) 106.9967 estimate D2E/DX2 ! ! A25 A(4,5,6) 112.0862 estimate D2E/DX2 ! ! A26 A(4,5,12) 108.9562 estimate D2E/DX2 ! ! A27 A(4,5,13) 110.8639 estimate D2E/DX2 ! ! A28 A(6,5,12) 108.204 estimate D2E/DX2 ! ! A29 A(6,5,13) 108.0404 estimate D2E/DX2 ! ! A30 A(12,5,13) 108.596 estimate D2E/DX2 ! ! A31 A(1,6,5) 109.8715 estimate D2E/DX2 ! ! A32 A(1,6,7) 111.1101 estimate D2E/DX2 ! ! A33 A(1,6,11) 108.0719 estimate D2E/DX2 ! ! A34 A(5,6,7) 112.3346 estimate D2E/DX2 ! ! A35 A(5,6,11) 106.8271 estimate D2E/DX2 ! ! A36 A(7,6,11) 108.4325 estimate D2E/DX2 ! ! A37 A(6,7,8) 110.7732 estimate D2E/DX2 ! ! A38 A(6,7,9) 110.5597 estimate D2E/DX2 ! ! A39 A(6,7,10) 111.6492 estimate D2E/DX2 ! ! A40 A(8,7,9) 107.6722 estimate D2E/DX2 ! ! A41 A(8,7,10) 107.9679 estimate D2E/DX2 ! ! A42 A(9,7,10) 108.0738 estimate D2E/DX2 ! ! A43 A(5,13,14) 108.0761 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -54.9806 estimate D2E/DX2 ! ! D2 D(6,1,2,19) 65.715 estimate D2E/DX2 ! ! D3 D(6,1,2,20) -177.4674 estimate D2E/DX2 ! ! D4 D(21,1,2,3) 66.3041 estimate D2E/DX2 ! ! D5 D(21,1,2,19) -173.0003 estimate D2E/DX2 ! ! D6 D(21,1,2,20) -56.1827 estimate D2E/DX2 ! ! D7 D(22,1,2,3) -177.1793 estimate D2E/DX2 ! ! D8 D(22,1,2,19) -56.4837 estimate D2E/DX2 ! ! D9 D(22,1,2,20) 60.3339 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 54.2303 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 179.1677 estimate D2E/DX2 ! ! D12 D(2,1,6,11) -61.9836 estimate D2E/DX2 ! ! D13 D(21,1,6,5) -67.2876 estimate D2E/DX2 ! ! D14 D(21,1,6,7) 57.6498 estimate D2E/DX2 ! ! D15 D(21,1,6,11) 176.4985 estimate D2E/DX2 ! ! D16 D(22,1,6,5) 177.1647 estimate D2E/DX2 ! ! D17 D(22,1,6,7) -57.8979 estimate D2E/DX2 ! ! D18 D(22,1,6,11) 60.9508 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 54.3332 estimate D2E/DX2 ! ! D20 D(1,2,3,17) -66.4522 estimate D2E/DX2 ! ! D21 D(1,2,3,18) 176.4921 estimate D2E/DX2 ! ! D22 D(19,2,3,4) -66.433 estimate D2E/DX2 ! ! D23 D(19,2,3,17) 172.7815 estimate D2E/DX2 ! ! D24 D(19,2,3,18) 55.7259 estimate D2E/DX2 ! ! D25 D(20,2,3,4) 176.669 estimate D2E/DX2 ! ! D26 D(20,2,3,17) 55.8835 estimate D2E/DX2 ! ! D27 D(20,2,3,18) -61.1722 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -55.1669 estimate D2E/DX2 ! ! D29 D(2,3,4,15) 65.0879 estimate D2E/DX2 ! ! D30 D(2,3,4,16) -177.1713 estimate D2E/DX2 ! ! D31 D(17,3,4,5) 65.5427 estimate D2E/DX2 ! ! D32 D(17,3,4,15) -174.2025 estimate D2E/DX2 ! ! D33 D(17,3,4,16) -56.4617 estimate D2E/DX2 ! ! D34 D(18,3,4,5) -177.7456 estimate D2E/DX2 ! ! D35 D(18,3,4,15) -57.4908 estimate D2E/DX2 ! ! D36 D(18,3,4,16) 60.25 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 55.801 estimate D2E/DX2 ! ! D38 D(3,4,5,12) -63.9246 estimate D2E/DX2 ! ! D39 D(3,4,5,13) 176.6196 estimate D2E/DX2 ! ! D40 D(15,4,5,6) -65.3338 estimate D2E/DX2 ! ! D41 D(15,4,5,12) 174.9406 estimate D2E/DX2 ! ! D42 D(15,4,5,13) 55.4848 estimate D2E/DX2 ! ! D43 D(16,4,5,6) 178.4331 estimate D2E/DX2 ! ! D44 D(16,4,5,12) 58.7075 estimate D2E/DX2 ! ! D45 D(16,4,5,13) -60.7483 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -54.1481 estimate D2E/DX2 ! ! D47 D(4,5,6,7) -178.3778 estimate D2E/DX2 ! ! D48 D(4,5,6,11) 62.847 estimate D2E/DX2 ! ! D49 D(12,5,6,1) 66.0165 estimate D2E/DX2 ! ! D50 D(12,5,6,7) -58.2133 estimate D2E/DX2 ! ! D51 D(12,5,6,11) -176.9884 estimate D2E/DX2 ! ! D52 D(13,5,6,1) -176.586 estimate D2E/DX2 ! ! D53 D(13,5,6,7) 59.1842 estimate D2E/DX2 ! ! D54 D(13,5,6,11) -59.5909 estimate D2E/DX2 ! ! D55 D(4,5,13,14) 179.6717 estimate D2E/DX2 ! ! D56 D(6,5,13,14) -57.1445 estimate D2E/DX2 ! ! D57 D(12,5,13,14) 60.0 estimate D2E/DX2 ! ! D58 D(1,6,7,8) -62.372 estimate D2E/DX2 ! ! D59 D(1,6,7,9) 56.9055 estimate D2E/DX2 ! ! D60 D(1,6,7,10) 177.2612 estimate D2E/DX2 ! ! D61 D(5,6,7,8) 61.1686 estimate D2E/DX2 ! ! D62 D(5,6,7,9) -179.5539 estimate D2E/DX2 ! ! D63 D(5,6,7,10) -59.1982 estimate D2E/DX2 ! ! D64 D(11,6,7,8) 178.9962 estimate D2E/DX2 ! ! D65 D(11,6,7,9) -61.7263 estimate D2E/DX2 ! ! D66 D(11,6,7,10) 58.6294 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 1.531438 3 6 0 1.428673 0.000000 2.083584 4 6 0 2.237739 1.163708 1.500878 5 6 0 2.233722 1.151518 -0.028115 6 6 0 0.813293 1.160666 -0.600269 7 6 0 0.802034 1.108443 -2.130394 8 1 0 1.274525 0.189107 -2.491002 9 1 0 -0.223939 1.124266 -2.507534 10 1 0 1.335582 1.953999 -2.565727 11 1 0 0.348232 2.103145 -0.281552 12 1 0 2.739909 0.240245 -0.379543 13 8 0 2.932968 2.296389 -0.552020 14 1 0 2.910499 2.245913 -1.515209 15 1 0 1.813491 2.116308 1.838180 16 1 0 3.271700 1.128327 1.860846 17 1 0 1.916619 -0.948257 1.829120 18 1 0 1.419722 0.062615 3.175198 19 1 0 -0.528038 0.889474 1.895057 20 1 0 -0.551953 -0.866833 1.906423 21 1 0 0.416404 -0.948780 -0.361809 22 1 0 -1.025001 0.050503 -0.379307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531438 0.000000 3 C 2.526347 1.531657 0.000000 4 C 2.935017 2.522424 1.532432 0.000000 5 C 2.513225 2.957653 2.536408 1.529047 0.000000 6 C 1.539128 2.559837 2.988127 2.538479 1.531360 7 C 2.531893 3.909081 4.402151 3.905181 2.543848 8 H 2.804509 4.223766 4.581087 4.220514 2.812847 9 H 2.757145 4.198502 5.007341 4.704124 3.491183 10 H 3.490680 4.731664 5.044092 4.239778 2.808933 11 H 2.150292 2.798467 3.344314 2.762216 2.127181 12 H 2.776486 3.349130 2.800723 2.154285 1.100065 13 O 3.765691 4.268079 3.805615 2.445547 1.440191 14 H 3.976303 4.774639 4.493466 3.274225 1.966513 15 H 3.338625 2.803855 2.164964 1.095996 2.142539 16 H 3.929362 3.476442 2.172437 1.095401 2.155483 17 H 2.813947 2.158989 1.096373 2.161308 2.821157 18 H 3.478708 2.172896 1.093445 2.164464 3.479873 19 H 2.158988 1.096452 2.157643 2.807152 3.375585 20 H 2.165756 1.093922 2.169254 3.474182 3.946664 21 H 1.097489 2.158230 2.811551 3.354022 2.797364 22 H 1.094099 2.168899 3.476910 3.926805 3.457579 6 7 8 9 10 6 C 0.000000 7 C 1.531057 0.000000 8 H 2.175209 1.094745 0.000000 9 H 2.171367 1.093208 1.766406 0.000000 10 H 2.182931 1.090483 1.767528 1.767470 0.000000 11 H 1.098238 2.147925 3.066468 2.498115 2.492901 12 H 2.146566 2.752201 2.570647 3.754229 3.112633 13 O 2.405247 2.905746 3.309188 3.894094 2.593046 14 H 2.532419 2.473442 2.803397 3.473831 1.915506 15 H 2.803513 4.217632 4.769320 4.901072 4.432735 16 H 3.478778 4.693574 4.879490 5.594841 4.901513 17 H 3.401002 4.598920 4.513240 5.261550 5.298619 18 H 3.978395 5.442848 5.669472 6.010172 6.045050 19 H 2.845938 4.245149 4.793460 4.419322 4.950241 20 H 3.501164 4.693707 4.877333 4.853358 5.614267 21 H 2.159664 2.740214 2.562152 3.051507 3.758759 22 H 2.158845 2.742918 3.125106 2.514760 3.738460 11 12 13 14 15 11 H 0.000000 12 H 3.033169 0.000000 13 O 2.606023 2.072376 0.000000 14 H 2.847367 2.311177 0.964772 0.000000 15 H 2.576902 3.048961 2.645508 3.530643 0.000000 16 H 3.753239 2.467961 2.702041 3.574522 1.761532 17 H 4.028129 2.639798 4.150965 4.730227 3.066313 18 H 4.154633 3.796134 4.601284 5.384154 2.482000 19 H 2.641680 4.034202 4.466112 5.029251 2.644072 20 H 3.797148 4.157838 5.309857 5.778003 3.807770 21 H 3.053741 2.610129 4.111009 4.213894 4.023254 22 H 2.471572 3.769689 4.554048 4.647393 4.152330 16 17 18 19 20 16 H 0.000000 17 H 2.479808 0.000000 18 H 2.508603 1.755191 0.000000 19 H 3.807391 3.059077 2.473100 0.000000 20 H 4.313126 2.471124 2.522135 1.756506 0.000000 21 H 4.172203 2.655337 3.813133 3.060161 2.467652 22 H 4.964034 3.811535 4.314084 2.474586 2.507955 21 22 21 H 0.000000 22 H 1.754002 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 0.499398 1.492207 0.106376 2 6 0 1.848501 0.879926 -0.281353 3 6 0 2.000048 -0.531479 0.293923 4 6 0 0.818677 -1.416828 -0.117012 5 6 0 -0.522320 -0.797526 0.278179 6 6 0 -0.697186 0.611517 -0.295479 7 6 0 -2.021024 1.252584 0.129516 8 1 0 -2.071497 1.353785 1.218404 9 1 0 -2.119293 2.252373 -0.301610 10 1 0 -2.877197 0.659329 -0.193238 11 1 0 -0.694873 0.512042 -1.389201 12 1 0 -0.575918 -0.731154 1.374932 13 8 0 -1.618407 -1.607672 -0.187015 14 1 0 -2.440900 -1.184595 0.087386 15 1 0 0.823635 -1.561610 -1.203392 16 1 0 0.907986 -2.408946 0.338652 17 1 0 2.051349 -0.474560 1.387615 18 1 0 2.938050 -0.984348 -0.038770 19 1 0 1.926922 0.835209 -1.374082 20 1 0 2.664572 1.520765 0.065084 21 1 0 0.473119 1.651866 1.191871 22 1 0 0.384735 2.478819 -0.352427 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7505230 1.8874873 1.2132657 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 413.5044937942 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= 1.24D-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= 6482700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1454 161. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1248 127. Error on total polarization charges = 0.01522 SCF Done: E(RB3LYP) = -350.523866401 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0046 ********************************************************************** 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 -- -19.12504 -10.21736 -10.16870 -10.16440 -10.16410 Alpha occ. eigenvalues -- -10.16105 -10.16082 -10.15973 -1.02444 -0.83296 Alpha occ. eigenvalues -- -0.76865 -0.73630 -0.68113 -0.60781 -0.59289 Alpha occ. eigenvalues -- -0.55849 -0.51738 -0.46729 -0.45367 -0.45095 Alpha occ. eigenvalues -- -0.43465 -0.40289 -0.39561 -0.37941 -0.37260 Alpha occ. eigenvalues -- -0.36314 -0.34559 -0.33720 -0.32274 -0.31665 Alpha occ. eigenvalues -- -0.30472 -0.27427 Alpha virt. eigenvalues -- 0.00603 0.01062 0.01833 0.02291 0.04154 Alpha virt. eigenvalues -- 0.04539 0.05421 0.05529 0.06212 0.07252 Alpha virt. eigenvalues -- 0.07809 0.08427 0.09078 0.09498 0.09796 Alpha virt. eigenvalues -- 0.10263 0.11870 0.12569 0.13072 0.14001 Alpha virt. eigenvalues -- 0.14216 0.15242 0.15747 0.16125 0.16670 Alpha virt. eigenvalues -- 0.17403 0.17782 0.19127 0.19287 0.19423 Alpha virt. eigenvalues -- 0.19786 0.20991 0.21637 0.22557 0.22641 Alpha virt. eigenvalues -- 0.22942 0.23921 0.24335 0.25722 0.26968 Alpha virt. eigenvalues -- 0.27310 0.27836 0.28155 0.28685 0.29227 Alpha virt. eigenvalues -- 0.29657 0.30224 0.30518 0.31271 0.33113 Alpha virt. eigenvalues -- 0.33552 0.34403 0.36873 0.38472 0.40707 Alpha virt. eigenvalues -- 0.40785 0.42337 0.43613 0.45843 0.47062 Alpha virt. eigenvalues -- 0.50054 0.50703 0.52239 0.53024 0.53552 Alpha virt. eigenvalues -- 0.54856 0.56107 0.56858 0.57356 0.58861 Alpha virt. eigenvalues -- 0.59835 0.61543 0.61802 0.62263 0.64071 Alpha virt. eigenvalues -- 0.64946 0.65771 0.66409 0.67141 0.67178 Alpha virt. eigenvalues -- 0.70376 0.70785 0.72014 0.72825 0.73505 Alpha virt. eigenvalues -- 0.74337 0.74663 0.75102 0.76265 0.76957 Alpha virt. eigenvalues -- 0.83521 0.84223 0.85791 0.87082 0.87603 Alpha virt. eigenvalues -- 0.90690 0.92557 0.94382 0.95851 0.97680 Alpha virt. eigenvalues -- 0.98364 0.99973 1.02207 1.06415 1.07338 Alpha virt. eigenvalues -- 1.07951 1.11426 1.12448 1.14879 1.15678 Alpha virt. eigenvalues -- 1.17757 1.21496 1.22824 1.23319 1.26105 Alpha virt. eigenvalues -- 1.26393 1.26998 1.29469 1.30602 1.31270 Alpha virt. eigenvalues -- 1.32130 1.33097 1.34329 1.35607 1.37801 Alpha virt. eigenvalues -- 1.39127 1.40164 1.41767 1.42741 1.44488 Alpha virt. eigenvalues -- 1.45843 1.47973 1.51545 1.55437 1.58110 Alpha virt. eigenvalues -- 1.61556 1.64133 1.71140 1.73669 1.75976 Alpha virt. eigenvalues -- 1.76205 1.78255 1.81447 1.82567 1.85140 Alpha virt. eigenvalues -- 1.90039 1.91590 1.92553 1.96270 1.97779 Alpha virt. eigenvalues -- 1.98653 2.02964 2.07432 2.09067 2.14139 Alpha virt. eigenvalues -- 2.15248 2.17776 2.20032 2.21922 2.22593 Alpha virt. eigenvalues -- 2.23688 2.24749 2.29980 2.30109 2.32963 Alpha virt. eigenvalues -- 2.33671 2.35462 2.36040 2.36330 2.37654 Alpha virt. eigenvalues -- 2.38653 2.40311 2.42163 2.45073 2.46909 Alpha virt. eigenvalues -- 2.48170 2.52771 2.53700 2.60546 2.62102 Alpha virt. eigenvalues -- 2.66772 2.68268 2.69625 2.74312 2.74803 Alpha virt. eigenvalues -- 2.76161 2.78555 2.82890 2.84506 2.85298 Alpha virt. eigenvalues -- 2.86364 2.88135 2.90172 2.91177 2.93406 Alpha virt. eigenvalues -- 2.96317 3.00394 3.04345 3.07961 3.15424 Alpha virt. eigenvalues -- 3.24164 3.29878 3.30437 3.31761 3.33438 Alpha virt. eigenvalues -- 3.34498 3.36295 3.37427 3.40185 3.43904 Alpha virt. eigenvalues -- 3.45646 3.47964 3.49302 3.51459 3.53880 Alpha virt. eigenvalues -- 3.54301 3.56646 3.58084 3.61361 3.62419 Alpha virt. eigenvalues -- 3.63110 3.64252 3.64631 3.67286 3.69900 Alpha virt. eigenvalues -- 3.71023 3.73330 3.73670 3.75464 3.77150 Alpha virt. eigenvalues -- 3.79534 3.81762 3.85544 3.88061 3.95118 Alpha virt. eigenvalues -- 4.00764 4.05589 4.11092 4.19440 4.23375 Alpha virt. eigenvalues -- 4.25271 4.26972 4.27417 4.29937 4.31076 Alpha virt. eigenvalues -- 4.34104 4.39919 4.44874 4.51641 4.53388 Alpha virt. eigenvalues -- 4.57595 4.59359 5.12184 5.44324 5.81293 Alpha virt. eigenvalues -- 6.91061 7.02401 7.06375 7.18837 7.36573 Alpha virt. eigenvalues -- 23.84558 23.93309 23.95457 23.99648 24.00891 Alpha virt. eigenvalues -- 24.04538 24.13145 49.99632 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.472484 0.155045 -0.065143 0.146040 -0.230629 0.224391 2 C 0.155045 5.470903 0.023169 0.027221 0.012243 0.053827 3 C -0.065143 0.023169 5.313139 0.047655 0.033613 0.019615 4 C 0.146040 0.027221 0.047655 5.792064 -0.216088 -0.038483 5 C -0.230629 0.012243 0.033613 -0.216088 5.464345 0.191576 6 C 0.224391 0.053827 0.019615 -0.038483 0.191576 5.110842 7 C -0.152803 -0.140192 0.076678 -0.116693 0.079436 -0.025242 8 H -0.020276 -0.002841 -0.001565 -0.002119 -0.006742 -0.023990 9 H -0.017681 0.002471 -0.000252 0.002487 0.023110 -0.048017 10 H 0.027088 0.000082 0.000559 -0.003140 -0.041854 -0.005910 11 H -0.051143 -0.027605 0.023346 -0.026123 -0.039698 0.433261 12 H -0.006710 0.015538 -0.001241 -0.071352 0.454206 -0.013976 13 O 0.008555 0.011438 0.005357 -0.183369 0.415566 -0.077823 14 H 0.012491 -0.002477 -0.005709 0.053568 -0.059322 0.002560 15 H 0.003713 -0.011817 -0.044002 0.441944 -0.041994 -0.007182 16 H -0.005714 0.016479 -0.031030 0.418279 -0.038586 0.001407 17 H -0.007319 -0.077395 0.482711 -0.081780 0.010831 0.008401 18 H 0.019206 -0.028970 0.397271 -0.026516 0.005223 -0.007329 19 H -0.087047 0.460489 -0.046519 -0.018651 0.013517 0.010909 20 H -0.034603 0.414818 -0.036865 0.016400 -0.001243 -0.000794 21 H 0.452410 -0.070152 0.004582 0.006780 -0.017764 -0.042634 22 H 0.388306 -0.012569 0.019822 -0.008313 0.014854 -0.044569 7 8 9 10 11 12 1 C -0.152803 -0.020276 -0.017681 0.027088 -0.051143 -0.006710 2 C -0.140192 -0.002841 0.002471 0.000082 -0.027605 0.015538 3 C 0.076678 -0.001565 -0.000252 0.000559 0.023346 -0.001241 4 C -0.116693 -0.002119 0.002487 -0.003140 -0.026123 -0.071352 5 C 0.079436 -0.006742 0.023110 -0.041854 -0.039698 0.454206 6 C -0.025242 -0.023990 -0.048017 -0.005910 0.433261 -0.013976 7 C 5.687781 0.429434 0.413261 0.386242 -0.001627 -0.023976 8 H 0.429434 0.544482 -0.030877 -0.033294 0.007462 0.003312 9 H 0.413261 -0.030877 0.551492 -0.023049 -0.006346 -0.000436 10 H 0.386242 -0.033294 -0.023049 0.578649 -0.007882 0.000487 11 H -0.001627 0.007462 -0.006346 -0.007882 0.616998 0.006808 12 H -0.023976 0.003312 -0.000436 0.000487 0.006808 0.609844 13 O -0.060214 -0.000406 0.000337 0.002043 -0.002485 -0.055980 14 H -0.008109 -0.000291 -0.000216 0.007971 -0.000406 -0.006106 15 H 0.004870 -0.000018 -0.000019 0.000025 -0.000092 0.006750 16 H -0.002648 0.000011 0.000018 -0.000004 -0.000064 -0.008107 17 H 0.005212 -0.000066 0.000005 0.000004 -0.000478 -0.000767 18 H -0.000581 -0.000001 -0.000002 -0.000003 -0.000099 -0.000071 19 H 0.005347 -0.000012 0.000016 -0.000010 0.000444 -0.000551 20 H -0.001364 0.000022 -0.000034 0.000016 0.000071 -0.000039 21 H 0.002946 0.003708 -0.000306 -0.000391 0.007651 -0.000732 22 H -0.008444 -0.000110 0.004719 -0.000232 -0.007346 -0.000445 13 14 15 16 17 18 1 C 0.008555 0.012491 0.003713 -0.005714 -0.007319 0.019206 2 C 0.011438 -0.002477 -0.011817 0.016479 -0.077395 -0.028970 3 C 0.005357 -0.005709 -0.044002 -0.031030 0.482711 0.397271 4 C -0.183369 0.053568 0.441944 0.418279 -0.081780 -0.026516 5 C 0.415566 -0.059322 -0.041994 -0.038586 0.010831 0.005223 6 C -0.077823 0.002560 -0.007182 0.001407 0.008401 -0.007329 7 C -0.060214 -0.008109 0.004870 -0.002648 0.005212 -0.000581 8 H -0.000406 -0.000291 -0.000018 0.000011 -0.000066 -0.000001 9 H 0.000337 -0.000216 -0.000019 0.000018 0.000005 -0.000002 10 H 0.002043 0.007971 0.000025 -0.000004 0.000004 -0.000003 11 H -0.002485 -0.000406 -0.000092 -0.000064 -0.000478 -0.000099 12 H -0.055980 -0.006106 0.006750 -0.008107 -0.000767 -0.000071 13 O 8.166940 0.273214 0.000176 0.003971 -0.000186 -0.000423 14 H 0.273214 0.450264 -0.000638 -0.000692 0.000004 0.000024 15 H 0.000176 -0.000638 0.574881 -0.039619 0.007213 -0.007117 16 H 0.003971 -0.000692 -0.039619 0.589891 -0.006355 -0.005120 17 H -0.000186 0.000004 0.007213 -0.006355 0.588325 -0.039232 18 H -0.000423 0.000024 -0.007117 -0.005120 -0.039232 0.596455 19 H -0.000464 0.000009 0.000315 -0.000042 0.007718 -0.007158 20 H 0.000179 -0.000005 -0.000001 -0.000354 -0.006784 -0.004327 21 H 0.000137 -0.000005 -0.000375 -0.000042 0.000458 -0.000138 22 H -0.000720 -0.000072 -0.000068 0.000136 -0.000057 -0.000409 19 20 21 22 1 C -0.087047 -0.034603 0.452410 0.388306 2 C 0.460489 0.414818 -0.070152 -0.012569 3 C -0.046519 -0.036865 0.004582 0.019822 4 C -0.018651 0.016400 0.006780 -0.008313 5 C 0.013517 -0.001243 -0.017764 0.014854 6 C 0.010909 -0.000794 -0.042634 -0.044569 7 C 0.005347 -0.001364 0.002946 -0.008444 8 H -0.000012 0.000022 0.003708 -0.000110 9 H 0.000016 -0.000034 -0.000306 0.004719 10 H -0.000010 0.000016 -0.000391 -0.000232 11 H 0.000444 0.000071 0.007651 -0.007346 12 H -0.000551 -0.000039 -0.000732 -0.000445 13 O -0.000464 0.000179 0.000137 -0.000720 14 H 0.000009 -0.000005 -0.000005 -0.000072 15 H 0.000315 -0.000001 -0.000375 -0.000068 16 H -0.000042 -0.000354 -0.000042 0.000136 17 H 0.007718 -0.006784 0.000458 -0.000057 18 H -0.007158 -0.004327 -0.000138 -0.000409 19 H 0.593377 -0.039757 0.007671 -0.006809 20 H -0.039757 0.599220 -0.006772 -0.004719 21 H 0.007671 -0.006772 0.583255 -0.039724 22 H -0.006809 -0.004719 -0.039724 0.603412 Mulliken charges: 1 1 C -0.230661 2 C -0.289705 3 C -0.215192 4 C -0.159810 5 C -0.024600 6 C 0.279161 7 C -0.549313 8 H 0.134178 9 H 0.129318 10 H 0.112602 11 H 0.075354 12 H 0.093542 13 O -0.505843 14 H 0.283943 15 H 0.113055 16 H 0.108184 17 H 0.109536 18 H 0.109317 19 H 0.107208 20 H 0.106933 21 H 0.109437 22 H 0.103357 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017867 2 C -0.075564 3 C 0.003661 4 C 0.061429 5 C 0.068942 6 C 0.354515 7 C -0.173215 13 O -0.221901 Electronic spatial extent (au): = 1057.3980 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3371 Y= 2.1198 Z= 0.9616 Tot= 2.3520 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2625 YY= -57.5298 ZZ= -52.0503 XY= -3.2101 XZ= -1.6113 YZ= -1.6931 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6851 YY= -4.5823 ZZ= 0.8972 XY= -3.2101 XZ= -1.6113 YZ= -1.6931 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.7082 YYY= 7.8845 ZZZ= 0.8033 XYY= 6.9271 XXY= -1.7485 XXZ= 2.4827 XZZ= -0.9105 YZZ= -0.8037 YYZ= 1.3475 XYZ= 3.1695 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -735.9419 YYYY= -561.9504 ZZZZ= -125.6246 XXXY= 21.7025 XXXZ= -3.5746 YYYX= -14.2359 YYYZ= -9.0045 ZZZX= -1.9087 ZZZY= 0.1118 XXYY= -230.1183 XXZZ= -154.5787 YYZZ= -112.9300 XXYZ= -2.5973 YYXZ= -1.1544 ZZXY= 0.8339 N-N= 4.135044937942D+02 E-N=-1.642164238250D+03 KE= 3.489161333668D+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 -0.001699917 -0.000238237 -0.001384507 2 6 -0.000055170 0.000033980 -0.000062481 3 6 -0.000576561 0.000147587 -0.002117275 4 6 0.005698656 0.005646619 -0.003083674 5 6 -0.005806238 -0.000278283 -0.009309653 6 6 -0.006011701 -0.006074381 0.004346747 7 6 -0.000456723 -0.003035176 0.002063336 8 1 -0.000081615 -0.000003296 -0.000195742 9 1 0.001054325 0.001170984 -0.000475146 10 1 -0.002066348 0.001285521 -0.003008654 11 1 0.000420717 -0.000111703 0.000000444 12 1 0.000683332 -0.000050562 0.001056071 13 8 0.008584691 0.001406237 0.009915416 14 1 0.001169294 -0.000342039 0.002343580 15 1 -0.000034521 0.000052177 0.000422106 16 1 -0.000705718 0.000441164 -0.000403326 17 1 -0.000019513 0.000076761 0.000006805 18 1 0.000313562 0.000474727 -0.000287703 19 1 0.000020689 -0.000016970 0.000013708 20 1 -0.000004609 0.000011377 -0.000064325 21 1 -0.000020502 -0.000085032 -0.000008322 22 1 -0.000406132 -0.000511456 0.000232594 ------------------------------------------------------------------- Cartesian Forces: Max 0.009915416 RMS 0.002785404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014036321 RMS 0.002518151 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 --- 0.00355 0.00497 0.00544 0.00633 0.01160 Eigenvalues --- 0.01888 0.01943 0.03535 0.03695 0.04057 Eigenvalues --- 0.04218 0.04500 0.04774 0.04828 0.04857 Eigenvalues --- 0.05451 0.05490 0.05582 0.05601 0.05990 Eigenvalues --- 0.06345 0.07308 0.08034 0.08084 0.08198 Eigenvalues --- 0.08362 0.08791 0.09541 0.12049 0.13041 Eigenvalues --- 0.15248 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17175 0.17309 0.20498 0.27317 0.27714 Eigenvalues --- 0.27960 0.28948 0.29285 0.29326 0.29408 Eigenvalues --- 0.33675 0.33878 0.33961 0.34078 0.34086 Eigenvalues --- 0.34129 0.34196 0.34270 0.34343 0.34363 Eigenvalues --- 0.34417 0.34444 0.34757 0.39559 0.54460 RFO step: Lambda=-5.50832891D-03 EMin= 3.55122374D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05019260 RMS(Int)= 0.00166518 Iteration 2 RMS(Cart)= 0.00228645 RMS(Int)= 0.00044947 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00044947 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89400 -0.00046 0.00000 -0.00303 -0.00281 2.89119 R2 2.90853 -0.00038 0.00000 0.00164 0.00161 2.91014 R3 2.07395 0.00007 0.00000 0.00020 0.00020 2.07415 R4 2.06755 0.00028 0.00000 0.00079 0.00079 2.06834 R5 2.89441 -0.00057 0.00000 -0.00059 -0.00032 2.89409 R6 2.07199 -0.00002 0.00000 -0.00006 -0.00006 2.07194 R7 2.06721 -0.00003 0.00000 -0.00008 -0.00008 2.06713 R8 2.89588 0.00034 0.00000 -0.00177 -0.00174 2.89414 R9 2.07184 -0.00008 0.00000 -0.00022 -0.00022 2.07163 R10 2.06631 -0.00026 0.00000 -0.00075 -0.00075 2.06556 R11 2.88948 -0.00507 0.00000 -0.01533 -0.01555 2.87393 R12 2.07113 0.00019 0.00000 0.00054 0.00054 2.07168 R13 2.07001 -0.00081 0.00000 -0.00234 -0.00234 2.06767 R14 2.89385 0.00864 0.00000 0.02759 0.02732 2.92117 R15 2.07882 0.00002 0.00000 0.00005 0.00005 2.07888 R16 2.72157 0.00112 0.00000 0.00280 0.00280 2.72437 R17 2.89328 0.00165 0.00000 0.00551 0.00551 2.89878 R18 2.07537 -0.00027 0.00000 -0.00079 -0.00079 2.07457 R19 2.06877 0.00003 0.00000 0.00009 0.00009 2.06886 R20 2.06586 -0.00080 0.00000 -0.00230 -0.00230 2.06356 R21 2.06071 0.00118 0.00000 0.00335 0.00335 2.06407 R22 1.82316 -0.00235 0.00000 -0.00426 -0.00426 1.81889 A1 1.97143 -0.00266 0.00000 -0.00573 -0.00563 1.96581 A2 1.90675 0.00153 0.00000 -0.00008 -0.00025 1.90650 A3 1.92483 -0.00028 0.00000 -0.00063 -0.00051 1.92432 A4 1.89955 0.00036 0.00000 0.00029 0.00028 1.89983 A5 1.90183 0.00167 0.00000 0.00715 0.00708 1.90891 A6 1.85570 -0.00050 0.00000 -0.00071 -0.00070 1.85500 A7 1.93959 0.00030 0.00000 -0.00185 -0.00192 1.93767 A8 1.90883 0.00022 0.00000 0.00147 0.00157 1.91040 A9 1.92068 -0.00042 0.00000 -0.00082 -0.00088 1.91981 A10 1.90674 -0.00045 0.00000 0.00056 0.00061 1.90735 A11 1.92524 0.00028 0.00000 0.00039 0.00038 1.92562 A12 1.86101 0.00005 0.00000 0.00037 0.00036 1.86136 A13 1.93413 0.00334 0.00000 0.00865 0.00873 1.94285 A14 1.90865 -0.00138 0.00000 0.00037 0.00021 1.90886 A15 1.93077 -0.00034 0.00000 -0.00132 -0.00121 1.92956 A16 1.91088 -0.00060 0.00000 0.00030 0.00033 1.91121 A17 1.91819 -0.00177 0.00000 -0.00841 -0.00851 1.90968 A18 1.85968 0.00061 0.00000 0.00010 0.00010 1.85978 A19 1.95282 -0.00158 0.00000 -0.00463 -0.00492 1.94789 A20 1.91627 0.00124 0.00000 0.00114 0.00121 1.91747 A21 1.92716 -0.00026 0.00000 0.00188 0.00198 1.92914 A22 1.88984 0.00036 0.00000 0.00501 0.00499 1.89483 A23 1.90798 0.00068 0.00000 -0.00175 -0.00155 1.90643 A24 1.86744 -0.00037 0.00000 -0.00146 -0.00151 1.86594 A25 1.95627 -0.00065 0.00000 -0.00239 -0.00164 1.95464 A26 1.90164 0.00193 0.00000 -0.01023 -0.01077 1.89087 A27 1.93494 -0.01318 0.00000 -0.08740 -0.08740 1.84754 A28 1.88852 -0.00192 0.00000 0.00645 0.00580 1.89432 A29 1.88566 0.01404 0.00000 0.09678 0.09685 1.98251 A30 1.89536 0.00004 0.00000 -0.00078 -0.00428 1.89108 A31 1.91762 0.00111 0.00000 0.00665 0.00634 1.92396 A32 1.93924 -0.00214 0.00000 -0.01806 -0.01803 1.92120 A33 1.88621 -0.00033 0.00000 -0.00380 -0.00376 1.88245 A34 1.96061 0.00160 0.00000 0.01850 0.01884 1.97945 A35 1.86448 -0.00063 0.00000 -0.00341 -0.00346 1.86103 A36 1.89250 0.00036 0.00000 -0.00019 -0.00039 1.89211 A37 1.93336 -0.00010 0.00000 0.00331 0.00319 1.93655 A38 1.92963 -0.00001 0.00000 -0.00460 -0.00456 1.92507 A39 1.94865 0.00369 0.00000 0.02293 0.02284 1.97149 A40 1.87923 -0.00009 0.00000 -0.00180 -0.00179 1.87745 A41 1.88439 -0.00086 0.00000 0.00328 0.00306 1.88745 A42 1.88624 -0.00283 0.00000 -0.02442 -0.02434 1.86190 A43 1.88628 0.00033 0.00000 0.00198 0.00198 1.88826 D1 -0.95959 0.00053 0.00000 0.00304 0.00298 -0.95661 D2 1.14694 0.00031 0.00000 0.00353 0.00356 1.15050 D3 -3.09739 0.00026 0.00000 0.00436 0.00440 -3.09299 D4 1.15723 0.00031 0.00000 -0.00047 -0.00056 1.15667 D5 -3.01942 0.00008 0.00000 0.00002 0.00001 -3.01941 D6 -0.98057 0.00003 0.00000 0.00086 0.00086 -0.97971 D7 -3.09236 0.00044 0.00000 -0.00173 -0.00184 -3.09420 D8 -0.98583 0.00022 0.00000 -0.00124 -0.00127 -0.98710 D9 1.05303 0.00017 0.00000 -0.00040 -0.00042 1.05260 D10 0.94650 0.00050 0.00000 -0.00724 -0.00755 0.93895 D11 3.12707 0.00184 0.00000 0.00853 0.00834 3.13541 D12 -1.08182 0.00083 0.00000 -0.00463 -0.00473 -1.08655 D13 -1.17439 0.00005 0.00000 -0.00356 -0.00374 -1.17813 D14 1.00618 0.00139 0.00000 0.01220 0.01215 1.01833 D15 3.08048 0.00038 0.00000 -0.00095 -0.00092 3.07956 D16 3.09211 -0.00046 0.00000 -0.00675 -0.00693 3.08518 D17 -1.01051 0.00088 0.00000 0.00901 0.00896 -1.00154 D18 1.06379 -0.00013 0.00000 -0.00415 -0.00410 1.05969 D19 0.94829 0.00054 0.00000 0.00965 0.00981 0.95810 D20 -1.15981 0.00006 0.00000 0.00355 0.00367 -1.15614 D21 3.08037 0.00035 0.00000 0.00398 0.00412 3.08449 D22 -1.15947 0.00036 0.00000 0.00863 0.00867 -1.15080 D23 3.01561 -0.00011 0.00000 0.00252 0.00253 3.01814 D24 0.97260 0.00018 0.00000 0.00296 0.00299 0.97559 D25 3.08345 0.00040 0.00000 0.00762 0.00765 3.09111 D26 0.97535 -0.00007 0.00000 0.00151 0.00151 0.97686 D27 -1.06766 0.00022 0.00000 0.00195 0.00197 -1.06569 D28 -0.96284 0.00028 0.00000 -0.00883 -0.00858 -0.97142 D29 1.13600 0.00054 0.00000 -0.00476 -0.00469 1.13130 D30 -3.09222 0.00068 0.00000 -0.00472 -0.00461 -3.09683 D31 1.14394 0.00029 0.00000 -0.00266 -0.00249 1.14145 D32 -3.04041 0.00056 0.00000 0.00141 0.00140 -3.03901 D33 -0.98544 0.00070 0.00000 0.00145 0.00148 -0.98396 D34 -3.10225 -0.00034 0.00000 -0.00723 -0.00706 -3.10931 D35 -1.00340 -0.00008 0.00000 -0.00316 -0.00318 -1.00658 D36 1.05156 0.00007 0.00000 -0.00313 -0.00310 1.04847 D37 0.97391 -0.00184 0.00000 -0.00621 -0.00640 0.96751 D38 -1.11569 -0.00033 0.00000 -0.00597 -0.00551 -1.12120 D39 3.08259 0.00644 0.00000 0.05474 0.05417 3.13676 D40 -1.14029 -0.00264 0.00000 -0.00808 -0.00813 -1.14842 D41 3.05329 -0.00112 0.00000 -0.00784 -0.00724 3.04605 D42 0.96839 0.00564 0.00000 0.05287 0.05244 1.02083 D43 3.11424 -0.00276 0.00000 -0.00816 -0.00826 3.10598 D44 1.02464 -0.00124 0.00000 -0.00793 -0.00737 1.01727 D45 -1.06026 0.00552 0.00000 0.05279 0.05231 -1.00795 D46 -0.94506 -0.00191 0.00000 0.00456 0.00479 -0.94027 D47 -3.11328 -0.00111 0.00000 0.00979 0.00986 -3.10342 D48 1.09689 -0.00207 0.00000 0.00163 0.00171 1.09859 D49 1.15220 -0.00118 0.00000 -0.00537 -0.00579 1.14642 D50 -1.01601 -0.00038 0.00000 -0.00014 -0.00071 -1.01673 D51 -3.08903 -0.00133 0.00000 -0.00830 -0.00887 -3.09790 D52 -3.08201 0.00541 0.00000 0.04936 0.04977 -3.03224 D53 1.03296 0.00621 0.00000 0.05459 0.05484 1.08780 D54 -1.04006 0.00525 0.00000 0.04643 0.04669 -0.99337 D55 3.13586 -0.00260 0.00000 -0.06412 -0.06197 3.07389 D56 -0.99736 -0.00243 0.00000 -0.05821 -0.06019 -1.05755 D57 1.04720 0.00297 0.00000 0.00177 0.00161 1.04881 D58 -1.08860 -0.00057 0.00000 -0.02734 -0.02711 -1.11571 D59 0.99319 -0.00076 0.00000 -0.03043 -0.03024 0.96295 D60 3.09379 -0.00189 0.00000 -0.04917 -0.04908 3.04471 D61 1.06759 0.00046 0.00000 -0.01856 -0.01865 1.04894 D62 -3.13381 0.00027 0.00000 -0.02165 -0.02178 3.12760 D63 -1.03320 -0.00085 0.00000 -0.04040 -0.04062 -1.07383 D64 3.12407 0.00087 0.00000 -0.01191 -0.01186 3.11221 D65 -1.07733 0.00068 0.00000 -0.01499 -0.01499 -1.09232 D66 1.02328 -0.00044 0.00000 -0.03374 -0.03383 0.98944 Item Value Threshold Converged? Maximum Force 0.014036 0.000450 NO RMS Force 0.002518 0.000300 NO Maximum Displacement 0.335194 0.001800 NO RMS Displacement 0.050099 0.001200 NO Predicted change in Energy=-2.894216D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012484 -0.004570 -0.006144 2 6 0 -0.001820 0.003072 1.523749 3 6 0 1.431545 0.008418 2.063096 4 6 0 2.239415 1.174266 1.485454 5 6 0 2.235259 1.159309 -0.035286 6 6 0 0.800351 1.155564 -0.610242 7 6 0 0.757655 1.086823 -2.142077 8 1 0 1.242382 0.175454 -2.506789 9 1 0 -0.276668 1.072698 -2.491965 10 1 0 1.238782 1.942756 -2.620533 11 1 0 0.332012 2.096157 -0.292204 12 1 0 2.750066 0.247972 -0.373878 13 8 0 3.016992 2.300115 -0.442567 14 1 0 3.087876 2.288571 -1.402400 15 1 0 1.815626 2.126134 1.826318 16 1 0 3.272803 1.139629 1.843373 17 1 0 1.920331 -0.938535 1.805902 18 1 0 1.430780 0.072262 3.154277 19 1 0 -0.529148 0.892578 1.888226 20 1 0 -0.548465 -0.863906 1.905974 21 1 0 0.403755 -0.954324 -0.365900 22 1 0 -1.040865 0.040312 -0.378143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529949 0.000000 3 C 2.523319 1.531489 0.000000 4 C 2.947129 2.529090 1.531511 0.000000 5 C 2.531366 2.961756 2.524621 1.520819 0.000000 6 C 1.539982 2.554532 2.976757 2.542282 1.545817 7 C 2.519219 3.897384 4.393240 3.919469 2.574322 8 H 2.803627 4.221729 4.576848 4.234349 2.839385 9 H 2.722059 4.164805 4.979885 4.707531 3.514619 10 H 3.491816 4.740944 5.071016 4.295460 2.879281 11 H 2.147920 2.791081 3.333926 2.765526 2.136829 12 H 2.798337 3.351693 2.781138 2.139136 1.100094 13 O 3.831418 4.272708 3.747514 2.364197 1.441673 14 H 4.101250 4.830328 4.466787 3.209558 1.967533 15 H 3.352581 2.811058 2.165249 1.096284 2.139255 16 H 3.939926 3.480959 2.172130 1.094165 2.146216 17 H 2.809194 2.158911 1.096257 2.160655 2.808933 18 H 3.475223 2.171578 1.093048 2.157145 3.464415 19 H 2.158808 1.096421 2.157924 2.811852 3.378312 20 H 2.163777 1.093877 2.169349 3.478974 3.951077 21 H 1.097594 2.156820 2.807712 3.365718 2.816231 22 H 1.094516 2.167532 3.474690 3.939426 3.478893 6 7 8 9 10 6 C 0.000000 7 C 1.533971 0.000000 8 H 2.180115 1.094792 0.000000 9 H 2.169727 1.091991 1.764307 0.000000 10 H 2.202990 1.092256 1.770962 1.752176 0.000000 11 H 1.097817 2.149873 3.069570 2.501381 2.503374 12 H 2.163558 2.792830 2.612983 3.785180 3.194328 13 O 2.500322 3.076526 3.453178 4.068757 2.834303 14 H 2.672824 2.724196 3.015093 3.739739 2.241112 15 H 2.812403 4.236464 4.786396 4.912737 4.487857 16 H 3.483317 4.713021 4.896545 5.603425 4.970786 17 H 3.387825 4.586985 4.505541 5.229103 5.325380 18 H 3.967693 5.434501 5.665141 5.983001 6.073224 19 H 2.842370 4.235201 4.792572 4.391157 4.955538 20 H 3.496985 4.679531 4.874411 4.813125 5.617906 21 H 2.160699 2.728796 2.561855 3.015285 3.764799 22 H 2.165117 2.727879 3.124519 2.473472 3.720806 11 12 13 14 15 11 H 0.000000 12 H 3.044577 0.000000 13 O 2.696911 2.070569 0.000000 14 H 2.977305 2.309982 0.962516 0.000000 15 H 2.586531 3.039990 2.573206 3.474137 0.000000 16 H 3.758176 2.446325 2.576371 3.448087 1.759787 17 H 4.016735 2.616811 4.092326 4.697933 3.066525 18 H 4.145079 3.770845 4.518483 5.331163 2.475879 19 H 2.635237 4.035576 4.470891 5.085260 2.650180 20 H 3.790673 4.161046 5.314053 5.840070 3.812560 21 H 3.052214 2.636428 4.174477 4.335343 4.035892 22 H 2.473595 3.796617 4.645112 4.811473 4.167714 16 17 18 19 20 16 H 0.000000 17 H 2.479789 0.000000 18 H 2.500159 1.754846 0.000000 19 H 3.810233 3.059362 2.473282 0.000000 20 H 4.315108 2.471949 2.520333 1.756680 0.000000 21 H 4.182937 2.648958 3.807927 3.059810 2.465018 22 H 4.975074 3.807476 4.311385 2.474800 2.505446 21 22 21 H 0.000000 22 H 1.753961 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 0.506870 1.508542 0.106285 2 6 0 1.844742 0.874058 -0.278781 3 6 0 1.968729 -0.539222 0.298040 4 6 0 0.784980 -1.416746 -0.119352 5 6 0 -0.543415 -0.788632 0.272733 6 6 0 -0.698961 0.639820 -0.297248 7 6 0 -2.005586 1.324836 0.122932 8 1 0 -2.067707 1.414995 1.212236 9 1 0 -2.056303 2.332550 -0.294662 10 1 0 -2.895261 0.795822 -0.225848 11 1 0 -0.693852 0.543981 -1.390862 12 1 0 -0.589900 -0.734127 1.370492 13 8 0 -1.560887 -1.704297 -0.179738 14 1 0 -2.416272 -1.368174 0.106227 15 1 0 0.794689 -1.563180 -1.205769 16 1 0 0.863078 -2.408508 0.336176 17 1 0 2.014721 -0.482744 1.391875 18 1 0 2.900911 -1.006888 -0.029189 19 1 0 1.925995 0.827684 -1.371203 20 1 0 2.670338 1.500893 0.070556 21 1 0 0.481529 1.668144 1.191917 22 1 0 0.410970 2.497997 -0.351697 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6170583 1.9327270 1.2038966 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 412.3035935022 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= 1.22D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/557303/Gau-3024.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.001170 0.001115 0.001191 Ang= 0.23 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= 6562323. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 1460. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 1453 156. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 1460. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1250 352. Error on total polarization charges = 0.01517 SCF Done: E(RB3LYP) = -350.525631323 A.U. after 10 cycles NFock= 10 Conv=0.23D-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 0.001416655 -0.000333854 0.001084675 2 6 0.000236408 -0.000286770 0.000283443 3 6 -0.000158696 0.000538308 0.001608752 4 6 -0.001141577 -0.001387632 0.001650118 5 6 0.000083690 -0.001262227 -0.000012426 6 6 0.001081579 0.001766103 -0.000566505 7 6 0.001585129 0.000078316 0.000849243 8 1 0.000159740 0.000288205 0.000045390 9 1 -0.000519489 -0.000121544 0.000043628 10 1 0.001019944 0.000583698 0.000295437 11 1 0.000169460 0.000339916 -0.000111006 12 1 -0.000711007 0.000042860 -0.000971420 13 8 -0.003838983 -0.000992460 -0.001587645 14 1 0.000864114 0.000744616 -0.002029073 15 1 -0.000202411 -0.000118490 -0.000117253 16 1 -0.000300181 0.000063747 -0.000565759 17 1 0.000040222 -0.000000646 -0.000071581 18 1 -0.000314166 -0.000474959 0.000411246 19 1 -0.000011793 0.000016200 -0.000075325 20 1 0.000028801 -0.000017291 0.000183876 21 1 -0.000021371 -0.000025121 0.000012891 22 1 0.000533931 0.000559025 -0.000360706 ------------------------------------------------------------------- Cartesian Forces: Max 0.003838983 RMS 0.000876513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005541265 RMS 0.000978238 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= -1.76D-03 DEPred=-2.89D-03 R= 6.10D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 5.0454D-01 6.9455D-01 Trust test= 6.10D-01 RLast= 2.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00359 0.00498 0.00545 0.00633 0.01161 Eigenvalues --- 0.01887 0.01941 0.03507 0.03721 0.04065 Eigenvalues --- 0.04198 0.04519 0.04776 0.04817 0.04851 Eigenvalues --- 0.05313 0.05479 0.05583 0.05596 0.05977 Eigenvalues --- 0.06389 0.07479 0.08065 0.08114 0.08157 Eigenvalues --- 0.08312 0.08715 0.10038 0.12060 0.13374 Eigenvalues --- 0.15095 0.15909 0.16000 0.16000 0.16057 Eigenvalues --- 0.16870 0.19520 0.20610 0.27330 0.27905 Eigenvalues --- 0.28302 0.28946 0.29322 0.29375 0.31728 Eigenvalues --- 0.33675 0.33882 0.33961 0.34078 0.34087 Eigenvalues --- 0.34129 0.34193 0.34272 0.34351 0.34364 Eigenvalues --- 0.34423 0.34483 0.34760 0.39605 0.54679 RFO step: Lambda=-1.64293518D-04 EMin= 3.59232389D-03 Quartic linear search produced a step of -0.25719. Iteration 1 RMS(Cart)= 0.01800615 RMS(Int)= 0.00015607 Iteration 2 RMS(Cart)= 0.00016689 RMS(Int)= 0.00009589 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89119 0.00077 0.00072 0.00143 0.00210 2.89329 R2 2.91014 0.00023 -0.00042 -0.00071 -0.00114 2.90900 R3 2.07415 0.00001 -0.00005 0.00007 0.00002 2.07417 R4 2.06834 -0.00036 -0.00020 -0.00055 -0.00075 2.06758 R5 2.89409 -0.00036 0.00008 -0.00000 0.00004 2.89413 R6 2.07194 -0.00001 0.00001 -0.00003 -0.00001 2.07192 R7 2.06713 0.00006 0.00002 0.00011 0.00013 2.06726 R8 2.89414 0.00004 0.00045 0.00133 0.00179 2.89593 R9 2.07163 0.00004 0.00006 0.00002 0.00008 2.07170 R10 2.06556 0.00038 0.00019 0.00061 0.00081 2.06637 R11 2.87393 0.00252 0.00400 0.00171 0.00575 2.87968 R12 2.07168 -0.00006 -0.00014 0.00001 -0.00013 2.07155 R13 2.06767 -0.00047 0.00060 -0.00167 -0.00107 2.06660 R14 2.92117 -0.00554 -0.00703 -0.00737 -0.01436 2.90681 R15 2.07888 -0.00007 -0.00001 -0.00013 -0.00015 2.07873 R16 2.72437 -0.00079 -0.00072 -0.00069 -0.00141 2.72295 R17 2.89878 -0.00134 -0.00142 -0.00184 -0.00325 2.89553 R18 2.07457 0.00019 0.00020 0.00019 0.00039 2.07497 R19 2.06886 -0.00019 -0.00002 -0.00038 -0.00040 2.06845 R20 2.06356 0.00049 0.00059 0.00040 0.00099 2.06456 R21 2.06407 0.00077 -0.00086 0.00260 0.00173 2.06580 R22 1.81889 0.00208 0.00110 0.00164 0.00273 1.82162 A1 1.96581 0.00108 0.00145 -0.00097 0.00040 1.96620 A2 1.90650 -0.00051 0.00006 0.00166 0.00177 1.90828 A3 1.92432 0.00025 0.00013 0.00112 0.00123 1.92555 A4 1.89983 0.00001 -0.00007 0.00179 0.00171 1.90154 A5 1.90891 -0.00111 -0.00182 -0.00413 -0.00590 1.90302 A6 1.85500 0.00023 0.00018 0.00067 0.00084 1.85584 A7 1.93767 -0.00039 0.00049 0.00109 0.00157 1.93924 A8 1.91040 -0.00015 -0.00040 -0.00146 -0.00186 1.90854 A9 1.91981 0.00045 0.00023 0.00157 0.00181 1.92161 A10 1.90735 0.00032 -0.00016 -0.00067 -0.00086 1.90649 A11 1.92562 -0.00015 -0.00010 -0.00034 -0.00041 1.92521 A12 1.86136 -0.00007 -0.00009 -0.00028 -0.00037 1.86099 A13 1.94285 -0.00157 -0.00224 0.00094 -0.00140 1.94145 A14 1.90886 0.00044 -0.00005 -0.00204 -0.00204 1.90682 A15 1.92956 0.00025 0.00031 0.00028 0.00058 1.93014 A16 1.91121 0.00013 -0.00008 -0.00248 -0.00255 1.90867 A17 1.90968 0.00112 0.00219 0.00376 0.00598 1.91566 A18 1.85978 -0.00031 -0.00003 -0.00056 -0.00060 1.85918 A19 1.94789 0.00109 0.00127 0.00359 0.00491 1.95281 A20 1.91747 -0.00051 -0.00031 -0.00146 -0.00180 1.91567 A21 1.92914 0.00006 -0.00051 0.00158 0.00107 1.93021 A22 1.89483 -0.00036 -0.00128 -0.00084 -0.00211 1.89272 A23 1.90643 -0.00060 0.00040 -0.00331 -0.00296 1.90347 A24 1.86594 0.00028 0.00039 0.00024 0.00063 1.86656 A25 1.95464 0.00003 0.00042 -0.00390 -0.00373 1.95090 A26 1.89087 0.00010 0.00277 0.00675 0.00964 1.90051 A27 1.84754 0.00308 0.02248 -0.00936 0.01303 1.86058 A28 1.89432 0.00036 -0.00149 -0.00088 -0.00220 1.89211 A29 1.98251 -0.00376 -0.02491 0.00494 -0.01990 1.96260 A30 1.89108 0.00036 0.00110 0.00282 0.00462 1.89569 A31 1.92396 -0.00041 -0.00163 -0.00579 -0.00742 1.91655 A32 1.92120 0.00239 0.00464 0.00755 0.01214 1.93334 A33 1.88245 -0.00028 0.00097 0.00476 0.00570 1.88816 A34 1.97945 -0.00238 -0.00484 -0.00870 -0.01355 1.96590 A35 1.86103 0.00080 0.00089 0.00123 0.00216 1.86319 A36 1.89211 -0.00010 0.00010 0.00152 0.00156 1.89368 A37 1.93655 0.00016 -0.00082 0.00095 0.00016 1.93671 A38 1.92507 -0.00000 0.00117 0.00006 0.00122 1.92629 A39 1.97149 -0.00102 -0.00588 0.00085 -0.00501 1.96648 A40 1.87745 0.00012 0.00046 0.00143 0.00188 1.87933 A41 1.88745 0.00015 -0.00079 -0.00096 -0.00170 1.88575 A42 1.86190 0.00067 0.00626 -0.00242 0.00383 1.86573 A43 1.88826 0.00187 -0.00051 0.00923 0.00873 1.89699 D1 -0.95661 -0.00047 -0.00077 -0.00196 -0.00266 -0.95927 D2 1.15050 -0.00042 -0.00091 -0.00306 -0.00395 1.14655 D3 -3.09299 -0.00033 -0.00113 -0.00334 -0.00445 -3.09744 D4 1.15667 -0.00011 0.00014 0.00083 0.00101 1.15768 D5 -3.01941 -0.00005 -0.00000 -0.00027 -0.00028 -3.01969 D6 -0.97971 0.00004 -0.00022 -0.00055 -0.00078 -0.98049 D7 -3.09420 0.00002 0.00047 0.00324 0.00377 -3.09043 D8 -0.98710 0.00007 0.00033 0.00215 0.00249 -0.98461 D9 1.05260 0.00017 0.00011 0.00187 0.00199 1.05459 D10 0.93895 0.00058 0.00194 0.01736 0.01936 0.95831 D11 3.13541 -0.00105 -0.00214 0.00746 0.00531 3.14072 D12 -1.08655 -0.00000 0.00122 0.01631 0.01757 -1.06898 D13 -1.17813 0.00051 0.00096 0.01465 0.01566 -1.16247 D14 1.01833 -0.00111 -0.00312 0.00475 0.00161 1.01994 D15 3.07956 -0.00007 0.00024 0.01360 0.01387 3.09343 D16 3.08518 0.00084 0.00178 0.01513 0.01695 3.10213 D17 -1.00154 -0.00079 -0.00231 0.00523 0.00290 -0.99864 D18 1.05969 0.00026 0.00106 0.01408 0.01516 1.07485 D19 0.95810 -0.00064 -0.00252 -0.01447 -0.01701 0.94109 D20 -1.15614 -0.00008 -0.00094 -0.01060 -0.01156 -1.16771 D21 3.08449 -0.00011 -0.00106 -0.00886 -0.00995 3.07454 D22 -1.15080 -0.00041 -0.00223 -0.01291 -0.01513 -1.16593 D23 3.01814 0.00015 -0.00065 -0.00904 -0.00968 3.00845 D24 0.97559 0.00011 -0.00077 -0.00730 -0.00807 0.96752 D25 3.09111 -0.00044 -0.00197 -0.01197 -0.01393 3.07718 D26 0.97686 0.00013 -0.00039 -0.00810 -0.00848 0.96838 D27 -1.06569 0.00009 -0.00051 -0.00636 -0.00687 -1.07256 D28 -0.97142 0.00023 0.00221 0.01170 0.01385 -0.95757 D29 1.13130 0.00014 0.00121 0.01200 0.01319 1.14449 D30 -3.09683 0.00020 0.00119 0.01235 0.01350 -3.08333 D31 1.14145 -0.00015 0.00064 0.00809 0.00870 1.15015 D32 -3.03901 -0.00024 -0.00036 0.00839 0.00803 -3.03098 D33 -0.98396 -0.00018 -0.00038 0.00874 0.00834 -0.97561 D34 -3.10931 0.00019 0.00182 0.00814 0.00994 -3.09937 D35 -1.00658 0.00010 0.00082 0.00845 0.00927 -0.99732 D36 1.04847 0.00016 0.00080 0.00879 0.00958 1.05805 D37 0.96751 0.00077 0.00165 0.00527 0.00693 0.97444 D38 -1.12120 0.00024 0.00142 0.00434 0.00566 -1.11554 D39 3.13676 -0.00179 -0.01393 0.00261 -0.01128 3.12549 D40 -1.14842 0.00096 0.00209 0.00538 0.00749 -1.14094 D41 3.04605 0.00043 0.00186 0.00445 0.00621 3.05226 D42 1.02083 -0.00160 -0.01349 0.00272 -0.01072 1.01011 D43 3.10598 0.00116 0.00212 0.00737 0.00951 3.11550 D44 1.01727 0.00063 0.00189 0.00644 0.00824 1.02551 D45 -1.00795 -0.00140 -0.01345 0.00471 -0.00870 -1.01665 D46 -0.94027 0.00045 -0.00123 -0.01709 -0.01830 -0.95857 D47 -3.10342 -0.00062 -0.00254 -0.01616 -0.01871 -3.12213 D48 1.09859 0.00036 -0.00044 -0.01377 -0.01419 1.08440 D49 1.14642 0.00083 0.00149 -0.01169 -0.01008 1.13634 D50 -1.01673 -0.00025 0.00018 -0.01076 -0.01049 -1.02722 D51 -3.09790 0.00074 0.00228 -0.00836 -0.00597 -3.10387 D52 -3.03224 -0.00090 -0.01280 -0.00554 -0.01843 -3.05067 D53 1.08780 -0.00197 -0.01410 -0.00461 -0.01884 1.06896 D54 -0.99337 -0.00099 -0.01201 -0.00221 -0.01432 -1.00770 D55 3.07389 0.00056 0.01594 -0.00788 0.00760 3.08149 D56 -1.05755 0.00043 0.01548 -0.01633 -0.00042 -1.05797 D57 1.04881 -0.00129 -0.00041 -0.01228 -0.01267 1.03613 D58 -1.11571 0.00029 0.00697 0.01821 0.02520 -1.09051 D59 0.96295 0.00053 0.00778 0.02063 0.02843 0.99138 D60 3.04471 0.00070 0.01262 0.01816 0.03082 3.07553 D61 1.04894 -0.00015 0.00480 0.01004 0.01479 1.06373 D62 3.12760 0.00009 0.00560 0.01246 0.01803 -3.13756 D63 -1.07383 0.00026 0.01045 0.00998 0.02042 -1.05341 D64 3.11221 -0.00067 0.00305 0.00728 0.01032 3.12253 D65 -1.09232 -0.00042 0.00386 0.00970 0.01355 -1.07877 D66 0.98944 -0.00025 0.00870 0.00722 0.01594 1.00539 Item Value Threshold Converged? Maximum Force 0.005541 0.000450 NO RMS Force 0.000978 0.000300 NO Maximum Displacement 0.077248 0.001800 NO RMS Displacement 0.018017 0.001200 NO Predicted change in Energy=-2.699449D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004451 -0.012803 -0.003810 2 6 0 -0.001572 -0.003695 1.527223 3 6 0 1.428126 0.013427 2.076032 4 6 0 2.236590 1.172257 1.482796 5 6 0 2.229642 1.148337 -0.040864 6 6 0 0.798705 1.154644 -0.605222 7 6 0 0.768356 1.103330 -2.136312 8 1 0 1.240914 0.188222 -2.506944 9 1 0 -0.262939 1.113576 -2.496754 10 1 0 1.274317 1.956075 -2.596592 11 1 0 0.333892 2.094368 -0.278838 12 1 0 2.734792 0.233777 -0.385011 13 8 0 2.996997 2.288419 -0.474046 14 1 0 3.057976 2.272296 -1.435942 15 1 0 1.814864 2.127459 1.816602 16 1 0 3.271150 1.139853 1.835772 17 1 0 1.920316 -0.935342 1.832200 18 1 0 1.420399 0.088411 3.166906 19 1 0 -0.536930 0.883211 1.886268 20 1 0 -0.544533 -0.873106 1.909371 21 1 0 0.419841 -0.959436 -0.362412 22 1 0 -1.030272 0.027478 -0.382181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531063 0.000000 3 C 2.525611 1.531510 0.000000 4 C 2.938814 2.528677 1.532459 0.000000 5 C 2.518093 2.960472 2.532133 1.523863 0.000000 6 C 1.539379 2.555292 2.981220 2.535280 1.538220 7 C 2.527953 3.903816 4.400799 3.906200 2.555051 8 H 2.803038 4.225530 4.590128 4.228206 2.825059 9 H 2.747783 4.184375 4.998040 4.699777 3.499366 10 H 3.497748 4.740721 5.062703 4.264006 2.845493 11 H 2.151809 2.788594 3.327623 2.752072 2.132012 12 H 2.776612 3.346748 2.795115 2.148873 1.100016 13 O 3.811225 4.272035 3.760298 2.377660 1.440925 14 H 4.080581 4.829215 4.482507 3.225491 1.973744 15 H 3.347317 2.815138 2.164717 1.096216 2.140303 16 H 3.929662 3.480462 2.173314 1.093598 2.146293 17 H 2.815447 2.157459 1.096297 2.159650 2.818824 18 H 3.477627 2.172337 1.093475 2.162664 3.473918 19 H 2.158418 1.096414 2.157309 2.817579 3.382018 20 H 2.166120 1.093947 2.169125 3.478523 3.947873 21 H 1.097604 2.159108 2.812314 3.354025 2.796692 22 H 1.094118 2.169105 3.476598 3.932054 3.464082 6 7 8 9 10 6 C 0.000000 7 C 1.532250 0.000000 8 H 2.178547 1.094579 0.000000 9 H 2.169485 1.092516 1.765773 0.000000 10 H 2.198648 1.093174 1.770440 1.755827 0.000000 11 H 1.098025 2.149680 3.069290 2.497461 2.505097 12 H 2.155208 2.773094 2.595448 3.770928 3.160758 13 O 2.476922 3.022318 3.409888 4.012329 2.753776 14 H 2.653968 2.664463 2.965152 3.673749 2.151405 15 H 2.800747 4.215394 4.773166 4.893901 4.449477 16 H 3.474429 4.694972 4.887397 5.591177 4.929443 17 H 3.401041 4.607849 4.533448 5.263507 5.328396 18 H 3.968918 5.438689 5.677566 5.996802 6.060315 19 H 2.839915 4.234780 4.789995 4.397615 4.952543 20 H 3.498463 4.690152 4.880377 4.841502 5.622828 21 H 2.161442 2.742843 2.567158 3.052701 3.771193 22 H 2.159956 2.733037 3.114280 2.497964 3.732858 11 12 13 14 15 11 H 0.000000 12 H 3.039309 0.000000 13 O 2.677292 2.073218 0.000000 14 H 2.964993 2.316132 0.963962 0.000000 15 H 2.566173 3.046211 2.582715 3.485018 0.000000 16 H 3.743014 2.457750 2.594152 3.468715 1.759687 17 H 4.019000 2.635571 4.107389 4.718471 3.064656 18 H 4.132495 3.790103 4.536764 5.351376 2.477224 19 H 2.629241 4.035423 4.475972 5.088220 2.661567 20 H 3.790223 4.152512 5.312095 5.836331 3.818214 21 H 3.056157 2.604471 4.147621 4.307705 4.027793 22 H 2.478640 3.770713 4.619436 4.781568 4.164057 16 17 18 19 20 16 H 0.000000 17 H 2.476126 0.000000 18 H 2.510523 1.754830 0.000000 19 H 3.817052 3.057469 2.470401 0.000000 20 H 4.314726 2.466842 2.523266 1.756486 0.000000 21 H 4.167612 2.658632 3.815126 3.060608 2.469508 22 H 4.965775 3.812673 4.313412 2.474172 2.509623 21 22 21 H 0.000000 22 H 1.754201 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 0.511588 1.500705 0.117282 2 6 0 1.851271 0.871478 -0.274479 3 6 0 1.979027 -0.547886 0.286418 4 6 0 0.783724 -1.415706 -0.121710 5 6 0 -0.542385 -0.780514 0.278445 6 6 0 -0.693161 0.637382 -0.298581 7 6 0 -2.008806 1.305394 0.114487 8 1 0 -2.071210 1.408062 1.202452 9 1 0 -2.079179 2.306290 -0.317772 10 1 0 -2.887639 0.750470 -0.224248 11 1 0 -0.681643 0.537010 -1.391948 12 1 0 -0.589673 -0.715951 1.375547 13 8 0 -1.579456 -1.672237 -0.174963 14 1 0 -2.432080 -1.325231 0.111119 15 1 0 0.784912 -1.560781 -1.208284 16 1 0 0.855894 -2.407927 0.332431 17 1 0 2.037073 -0.500494 1.380151 18 1 0 2.907667 -1.013896 -0.054391 19 1 0 1.930382 0.836404 -1.367472 20 1 0 2.677368 1.495279 0.079296 21 1 0 0.484473 1.650511 1.204277 22 1 0 0.411751 2.493027 -0.332635 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6619744 1.9185076 1.2071853 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 412.7513831571 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= 1.23D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/557303/Gau-3024.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000576 -0.000293 0.001233 Ang= -0.16 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= 6562323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1474. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1463 157. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1474. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1465 226. Error on total polarization charges = 0.01518 SCF Done: E(RB3LYP) = -350.525930120 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 -0.000104950 0.000193089 0.000073445 2 6 0.000005428 0.000228767 0.000079809 3 6 0.000264936 -0.000096728 -0.000081339 4 6 0.000399554 -0.000304996 0.000616964 5 6 -0.000571303 0.000390757 -0.000278341 6 6 0.000623746 -0.000051312 -0.000301609 7 6 -0.000000872 -0.000154725 0.000287882 8 1 0.000073260 0.000075166 -0.000003463 9 1 -0.000068281 -0.000049102 -0.000241584 10 1 -0.000042103 0.000127755 0.000204958 11 1 -0.000044128 -0.000067317 -0.000111067 12 1 -0.000059460 0.000139017 -0.000075445 13 8 -0.000666136 -0.000317774 0.000237924 14 1 0.000316877 -0.000139004 -0.000094750 15 1 -0.000043645 0.000006624 -0.000249936 16 1 -0.000001157 0.000033767 0.000032657 17 1 0.000047969 -0.000070018 0.000042120 18 1 -0.000052105 0.000009385 -0.000044730 19 1 -0.000090296 0.000006012 -0.000084416 20 1 0.000044736 0.000010227 -0.000016742 21 1 0.000038061 0.000110469 -0.000006770 22 1 -0.000070131 -0.000080059 0.000014433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666136 RMS 0.000213742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000593497 RMS 0.000123822 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= -2.99D-04 DEPred=-2.70D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 8.4853D-01 3.3504D-01 Trust test= 1.11D+00 RLast= 1.12D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00353 0.00496 0.00548 0.00636 0.01154 Eigenvalues --- 0.01889 0.01946 0.03578 0.03715 0.04077 Eigenvalues --- 0.04266 0.04554 0.04775 0.04838 0.04857 Eigenvalues --- 0.05332 0.05480 0.05558 0.05602 0.05992 Eigenvalues --- 0.06379 0.07462 0.08081 0.08103 0.08184 Eigenvalues --- 0.08322 0.08724 0.09710 0.12067 0.13332 Eigenvalues --- 0.14784 0.15903 0.15986 0.16000 0.16074 Eigenvalues --- 0.16888 0.19275 0.20701 0.27318 0.27874 Eigenvalues --- 0.28130 0.28935 0.29303 0.29381 0.30753 Eigenvalues --- 0.33678 0.33890 0.33965 0.34078 0.34087 Eigenvalues --- 0.34128 0.34201 0.34269 0.34358 0.34370 Eigenvalues --- 0.34436 0.34453 0.34783 0.39522 0.54630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.99621442D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75602 0.24398 Iteration 1 RMS(Cart)= 0.00504681 RMS(Int)= 0.00003619 Iteration 2 RMS(Cart)= 0.00003602 RMS(Int)= 0.00000900 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89329 0.00008 -0.00051 0.00072 0.00020 2.89349 R2 2.90900 -0.00009 0.00028 -0.00061 -0.00032 2.90868 R3 2.07417 -0.00008 -0.00000 -0.00024 -0.00024 2.07393 R4 2.06758 0.00006 0.00018 -0.00003 0.00015 2.06774 R5 2.89413 0.00018 -0.00001 0.00039 0.00037 2.89451 R6 2.07192 0.00002 0.00000 0.00007 0.00007 2.07199 R7 2.06726 -0.00004 -0.00003 -0.00008 -0.00011 2.06715 R8 2.89593 -0.00021 -0.00044 -0.00025 -0.00069 2.89523 R9 2.07170 0.00008 -0.00002 0.00024 0.00022 2.07193 R10 2.06637 -0.00004 -0.00020 0.00009 -0.00011 2.06626 R11 2.87968 0.00021 -0.00140 0.00238 0.00098 2.88066 R12 2.07155 -0.00006 0.00003 -0.00021 -0.00017 2.07137 R13 2.06660 0.00001 0.00026 -0.00026 0.00000 2.06660 R14 2.90681 -0.00047 0.00350 -0.00521 -0.00170 2.90511 R15 2.07873 -0.00012 0.00004 -0.00039 -0.00035 2.07838 R16 2.72295 -0.00059 0.00034 -0.00188 -0.00154 2.72141 R17 2.89553 -0.00025 0.00079 -0.00173 -0.00094 2.89459 R18 2.07497 -0.00007 -0.00010 -0.00010 -0.00020 2.07477 R19 2.06845 -0.00003 0.00010 -0.00021 -0.00011 2.06834 R20 2.06456 0.00015 -0.00024 0.00070 0.00046 2.06501 R21 2.06580 -0.00001 -0.00042 0.00045 0.00003 2.06583 R22 1.82162 0.00012 -0.00067 0.00096 0.00029 1.82192 A1 1.96620 0.00004 -0.00010 0.00001 -0.00007 1.96613 A2 1.90828 -0.00004 -0.00043 0.00030 -0.00014 1.90814 A3 1.92555 0.00001 -0.00030 0.00047 0.00017 1.92572 A4 1.90154 -0.00004 -0.00042 -0.00052 -0.00094 1.90060 A5 1.90302 0.00002 0.00144 -0.00050 0.00093 1.90395 A6 1.85584 0.00001 -0.00020 0.00025 0.00005 1.85589 A7 1.93924 0.00002 -0.00038 0.00070 0.00032 1.93956 A8 1.90854 -0.00006 0.00045 -0.00091 -0.00046 1.90808 A9 1.92161 -0.00001 -0.00044 0.00004 -0.00039 1.92122 A10 1.90649 0.00014 0.00021 0.00104 0.00125 1.90775 A11 1.92521 -0.00010 0.00010 -0.00083 -0.00074 1.92447 A12 1.86099 0.00001 0.00009 -0.00008 0.00002 1.86101 A13 1.94145 -0.00011 0.00034 -0.00160 -0.00124 1.94021 A14 1.90682 0.00003 0.00050 0.00049 0.00099 1.90780 A15 1.93014 0.00003 -0.00014 -0.00045 -0.00060 1.92955 A16 1.90867 0.00007 0.00062 0.00026 0.00088 1.90954 A17 1.91566 0.00002 -0.00146 0.00144 -0.00002 1.91563 A18 1.85918 -0.00003 0.00015 -0.00007 0.00008 1.85926 A19 1.95281 -0.00008 -0.00120 0.00085 -0.00034 1.95247 A20 1.91567 0.00013 0.00044 -0.00025 0.00019 1.91586 A21 1.93021 0.00001 -0.00026 0.00141 0.00114 1.93135 A22 1.89272 -0.00021 0.00052 -0.00324 -0.00273 1.88999 A23 1.90347 0.00013 0.00072 0.00036 0.00108 1.90455 A24 1.86656 0.00001 -0.00015 0.00077 0.00062 1.86718 A25 1.95090 0.00030 0.00091 0.00228 0.00320 1.95410 A26 1.90051 -0.00006 -0.00235 0.00181 -0.00053 1.89998 A27 1.86058 -0.00011 -0.00318 0.00303 -0.00013 1.86044 A28 1.89211 -0.00006 0.00054 -0.00143 -0.00089 1.89122 A29 1.96260 -0.00008 0.00486 -0.00549 -0.00065 1.96196 A30 1.89569 0.00002 -0.00113 -0.00001 -0.00109 1.89460 A31 1.91655 -0.00011 0.00181 -0.00218 -0.00036 1.91619 A32 1.93334 0.00027 -0.00296 0.00501 0.00206 1.93540 A33 1.88816 -0.00009 -0.00139 0.00050 -0.00089 1.88727 A34 1.96590 -0.00011 0.00331 -0.00453 -0.00124 1.96465 A35 1.86319 0.00011 -0.00053 0.00171 0.00118 1.86437 A36 1.89368 -0.00007 -0.00038 -0.00044 -0.00079 1.89288 A37 1.93671 0.00004 -0.00004 0.00041 0.00037 1.93708 A38 1.92629 0.00035 -0.00030 0.00288 0.00258 1.92887 A39 1.96648 -0.00040 0.00122 -0.00426 -0.00303 1.96345 A40 1.87933 -0.00011 -0.00046 0.00073 0.00027 1.87960 A41 1.88575 0.00012 0.00041 -0.00031 0.00010 1.88585 A42 1.86573 -0.00001 -0.00093 0.00070 -0.00024 1.86549 A43 1.89699 0.00009 -0.00213 0.00292 0.00080 1.89778 D1 -0.95927 -0.00009 0.00065 -0.00292 -0.00229 -0.96156 D2 1.14655 0.00006 0.00096 -0.00178 -0.00082 1.14573 D3 -3.09744 0.00003 0.00109 -0.00237 -0.00130 -3.09873 D4 1.15768 -0.00014 -0.00025 -0.00337 -0.00362 1.15405 D5 -3.01969 0.00000 0.00007 -0.00223 -0.00216 -3.02185 D6 -0.98049 -0.00003 0.00019 -0.00282 -0.00263 -0.98312 D7 -3.09043 -0.00015 -0.00092 -0.00263 -0.00355 -3.09398 D8 -0.98461 -0.00001 -0.00061 -0.00148 -0.00209 -0.98670 D9 1.05459 -0.00004 -0.00048 -0.00208 -0.00256 1.05203 D10 0.95831 -0.00008 -0.00472 0.00257 -0.00215 0.95616 D11 3.14072 -0.00011 -0.00130 -0.00126 -0.00255 3.13817 D12 -1.06898 -0.00009 -0.00429 0.00143 -0.00286 -1.07184 D13 -1.16247 -0.00002 -0.00382 0.00255 -0.00127 -1.16374 D14 1.01994 -0.00005 -0.00039 -0.00128 -0.00167 1.01827 D15 3.09343 -0.00003 -0.00338 0.00141 -0.00198 3.09145 D16 3.10213 -0.00002 -0.00414 0.00282 -0.00132 3.10081 D17 -0.99864 -0.00005 -0.00071 -0.00102 -0.00172 -1.00036 D18 1.07485 -0.00003 -0.00370 0.00168 -0.00203 1.07282 D19 0.94109 0.00007 0.00415 -0.00131 0.00284 0.94393 D20 -1.16771 0.00004 0.00282 -0.00094 0.00188 -1.16583 D21 3.07454 0.00004 0.00243 -0.00089 0.00154 3.07608 D22 -1.16593 0.00004 0.00369 -0.00131 0.00238 -1.16355 D23 3.00845 0.00001 0.00236 -0.00094 0.00142 3.00988 D24 0.96752 0.00001 0.00197 -0.00089 0.00108 0.96860 D25 3.07718 0.00001 0.00340 -0.00135 0.00204 3.07922 D26 0.96838 -0.00002 0.00207 -0.00098 0.00109 0.96946 D27 -1.07256 -0.00003 0.00168 -0.00093 0.00075 -1.07182 D28 -0.95757 0.00013 -0.00338 0.00424 0.00086 -0.95671 D29 1.14449 -0.00009 -0.00322 0.00055 -0.00267 1.14182 D30 -3.08333 0.00001 -0.00329 0.00219 -0.00110 -3.08443 D31 1.15015 0.00014 -0.00212 0.00400 0.00188 1.15202 D32 -3.03098 -0.00009 -0.00196 0.00031 -0.00165 -3.03263 D33 -0.97561 0.00002 -0.00204 0.00195 -0.00008 -0.97569 D34 -3.09937 0.00016 -0.00242 0.00490 0.00247 -3.09691 D35 -0.99732 -0.00007 -0.00226 0.00120 -0.00106 -0.99837 D36 1.05805 0.00004 -0.00234 0.00285 0.00051 1.05856 D37 0.97444 0.00000 -0.00169 -0.00085 -0.00254 0.97191 D38 -1.11554 -0.00006 -0.00138 -0.00168 -0.00307 -1.11861 D39 3.12549 0.00000 0.00275 -0.00422 -0.00145 3.12404 D40 -1.14094 0.00003 -0.00183 0.00109 -0.00073 -1.14167 D41 3.05226 -0.00004 -0.00152 0.00026 -0.00127 3.05099 D42 1.01011 0.00003 0.00262 -0.00227 0.00035 1.01046 D43 3.11550 0.00005 -0.00232 0.00176 -0.00056 3.11494 D44 1.02551 -0.00001 -0.00201 0.00093 -0.00109 1.02442 D45 -1.01665 0.00006 0.00212 -0.00161 0.00053 -1.01612 D46 -0.95857 0.00008 0.00446 -0.00080 0.00364 -0.95493 D47 -3.12213 -0.00011 0.00457 -0.00244 0.00213 -3.12000 D48 1.08440 -0.00003 0.00346 -0.00039 0.00306 1.08746 D49 1.13634 0.00014 0.00246 0.00192 0.00437 1.14071 D50 -1.02722 -0.00005 0.00256 0.00028 0.00286 -1.02436 D51 -3.10387 0.00003 0.00146 0.00232 0.00379 -3.10008 D52 -3.05067 0.00007 0.00450 -0.00248 0.00201 -3.04866 D53 1.06896 -0.00012 0.00460 -0.00412 0.00049 1.06945 D54 -1.00770 -0.00004 0.00349 -0.00207 0.00142 -1.00627 D55 3.08149 -0.00032 -0.00185 -0.01647 -0.01835 3.06313 D56 -1.05797 -0.00007 0.00010 -0.01497 -0.01485 -1.07282 D57 1.03613 -0.00019 0.00309 -0.02020 -0.01710 1.01903 D58 -1.09051 -0.00011 -0.00615 -0.00906 -0.01522 -1.10573 D59 0.99138 0.00001 -0.00694 -0.00601 -0.01296 0.97842 D60 3.07553 -0.00002 -0.00752 -0.00596 -0.01349 3.06204 D61 1.06373 -0.00013 -0.00361 -0.01146 -0.01505 1.04868 D62 -3.13756 -0.00001 -0.00440 -0.00841 -0.01280 3.13283 D63 -1.05341 -0.00005 -0.00498 -0.00836 -0.01333 -1.06673 D64 3.12253 -0.00011 -0.00252 -0.01234 -0.01486 3.10767 D65 -1.07877 0.00001 -0.00331 -0.00930 -0.01260 -1.09137 D66 1.00539 -0.00003 -0.00389 -0.00924 -0.01313 0.99226 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.028865 0.001800 NO RMS Displacement 0.005047 0.001200 NO Predicted change in Energy=-1.502370D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006389 -0.011590 -0.002752 2 6 0 -0.001436 -0.001412 1.528374 3 6 0 1.429049 0.011795 2.075795 4 6 0 2.237499 1.170425 1.483097 5 6 0 2.226531 1.149177 -0.041095 6 6 0 0.796733 1.154760 -0.605895 7 6 0 0.769144 1.103036 -2.136526 8 1 0 1.256188 0.195529 -2.506923 9 1 0 -0.260997 1.099527 -2.501103 10 1 0 1.264631 1.963879 -2.593150 11 1 0 0.330642 2.094400 -0.281451 12 1 0 2.732302 0.236069 -0.387589 13 8 0 2.992284 2.289461 -0.473867 14 1 0 3.065296 2.266761 -1.434947 15 1 0 1.815904 2.125606 1.816826 16 1 0 3.272628 1.138033 1.834402 17 1 0 1.919723 -0.937628 1.830926 18 1 0 1.421974 0.086005 3.166668 19 1 0 -0.535046 0.886741 1.887050 20 1 0 -0.545690 -0.869538 1.911440 21 1 0 0.417969 -0.958147 -0.361084 22 1 0 -1.032758 0.027869 -0.379955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531168 0.000000 3 C 2.526141 1.531709 0.000000 4 C 2.939378 2.527465 1.532092 0.000000 5 C 2.516899 2.958196 2.531963 1.524380 0.000000 6 C 1.539207 2.555174 2.982894 2.537704 1.537320 7 C 2.529196 3.904496 4.401128 3.906697 2.552829 8 H 2.812094 4.231315 4.589656 4.222991 2.816259 9 H 2.746118 4.185227 4.998742 4.703336 3.498843 10 H 3.496874 4.738381 5.063271 4.265189 2.846397 11 H 2.150920 2.788937 3.331719 2.757438 2.132044 12 H 2.776664 3.346735 2.795895 2.148794 1.099831 13 O 3.809045 4.268422 3.759288 2.377320 1.440110 14 H 4.083787 4.830189 4.481907 3.225242 1.973663 15 H 3.346524 2.812496 2.164467 1.096124 2.138667 16 H 3.930487 3.480156 2.173814 1.093598 2.147541 17 H 2.815995 2.158446 1.096416 2.160059 2.820168 18 H 3.477783 2.172038 1.093417 2.162281 3.473815 19 H 2.158200 1.096450 2.158431 2.816143 3.378302 20 H 2.165883 1.093890 2.168722 3.477221 3.946240 21 H 1.097476 2.159003 2.810952 3.352986 2.795372 22 H 1.094199 2.169378 3.477278 3.933317 3.463397 6 7 8 9 10 6 C 0.000000 7 C 1.531753 0.000000 8 H 2.178332 1.094520 0.000000 9 H 2.171096 1.092759 1.766097 0.000000 10 H 2.196084 1.093189 1.770471 1.755881 0.000000 11 H 1.097920 2.148578 3.068399 2.503331 2.496662 12 H 2.153620 2.768465 2.583047 3.764618 3.162892 13 O 2.474959 3.019005 3.395865 4.013661 2.753571 14 H 2.658995 2.668105 2.951611 3.682846 2.162306 15 H 2.801933 4.215488 4.767943 4.900089 4.447240 16 H 3.476404 4.694350 4.878673 5.593264 4.931257 17 H 3.402542 4.607473 4.532246 5.260420 5.331072 18 H 3.970567 5.439155 5.677070 5.998605 6.060254 19 H 2.839057 4.235193 4.795132 4.401849 4.946843 20 H 3.498122 4.691040 4.889076 4.840331 5.621107 21 H 2.160503 2.742990 2.576471 3.045440 3.773220 22 H 2.160548 2.736489 3.129117 2.498667 3.731536 11 12 13 14 15 11 H 0.000000 12 H 3.038524 0.000000 13 O 2.675708 2.071582 0.000000 14 H 2.972977 2.309016 0.964117 0.000000 15 H 2.570942 3.044598 2.580309 3.486393 0.000000 16 H 3.747900 2.458197 2.594703 3.464919 1.760016 17 H 4.022500 2.638116 4.108109 4.716606 3.065025 18 H 4.136929 3.791071 4.535922 5.350801 2.477343 19 H 2.628736 4.033971 4.470304 5.089459 2.658324 20 H 3.789677 4.153689 5.309070 5.837285 3.815359 21 H 3.054834 2.604418 4.145694 4.308313 4.025798 22 H 2.477724 3.770820 4.617855 4.787452 4.164279 16 17 18 19 20 16 H 0.000000 17 H 2.477647 0.000000 18 H 2.511298 1.754932 0.000000 19 H 3.816321 3.058981 2.471544 0.000000 20 H 4.314607 2.467667 2.521976 1.756480 0.000000 21 H 4.166919 2.657178 3.813570 3.060385 2.469991 22 H 4.967111 3.812784 4.313656 2.474811 2.508598 21 22 21 H 0.000000 22 H 1.754193 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 0.509937 1.501586 0.116081 2 6 0 1.849677 0.872412 -0.275977 3 6 0 1.979930 -0.545562 0.288393 4 6 0 0.786475 -1.415229 -0.119836 5 6 0 -0.541158 -0.779685 0.276655 6 6 0 -0.694591 0.637680 -0.298573 7 6 0 -2.011306 1.301171 0.116527 8 1 0 -2.080128 1.388339 1.205398 9 1 0 -2.081541 2.308014 -0.302347 10 1 0 -2.886925 0.749181 -0.235131 11 1 0 -0.684444 0.539590 -1.392055 12 1 0 -0.591191 -0.715693 1.373482 13 8 0 -1.576247 -1.671771 -0.177979 14 1 0 -2.428842 -1.334059 0.119601 15 1 0 0.787634 -1.559992 -1.206359 16 1 0 0.858646 -2.407296 0.334644 17 1 0 2.037791 -0.496533 1.382182 18 1 0 2.909403 -1.010259 -0.051751 19 1 0 1.927419 0.836068 -1.369064 20 1 0 2.675444 1.497593 0.075950 21 1 0 0.482941 1.650777 1.203034 22 1 0 0.409986 2.494201 -0.333360 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6641402 1.9183588 1.2077293 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 412.8070553928 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= 1.23D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/557303/Gau-3024.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000198 0.000046 -0.000684 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= 6588972. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1459 174. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-15 for 1477 1446. Error on total polarization charges = 0.01517 SCF Done: E(RB3LYP) = -350.525951457 A.U. after 8 cycles NFock= 8 Conv=0.35D-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 -0.000053555 0.000052220 -0.000007535 2 6 -0.000004210 -0.000046609 -0.000017279 3 6 0.000037515 0.000094681 -0.000017354 4 6 0.000082781 -0.000091324 0.000130185 5 6 0.000072662 0.000013315 -0.000141796 6 6 -0.000000876 -0.000028066 0.000091194 7 6 0.000048021 0.000035842 0.000011750 8 1 0.000017954 -0.000019067 -0.000034697 9 1 0.000035659 -0.000060896 -0.000028402 10 1 -0.000011105 0.000034047 0.000078140 11 1 -0.000007532 0.000037271 -0.000014169 12 1 -0.000053553 -0.000064196 -0.000046272 13 8 -0.000273991 0.000200635 -0.000032276 14 1 0.000223178 -0.000128932 0.000092791 15 1 -0.000021253 0.000035999 0.000016916 16 1 -0.000023553 0.000020810 -0.000093305 17 1 -0.000044245 0.000015711 -0.000000161 18 1 -0.000023949 -0.000016709 0.000009705 19 1 0.000030694 -0.000003322 -0.000003899 20 1 -0.000028514 -0.000009188 -0.000012263 21 1 -0.000000054 -0.000044808 -0.000004106 22 1 -0.000002074 -0.000027415 0.000022835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273991 RMS 0.000070367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161569 RMS 0.000038220 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= -2.13D-05 DEPred=-1.50D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 5.35D-02 DXNew= 8.4853D-01 1.6037D-01 Trust test= 1.42D+00 RLast= 5.35D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00288 0.00491 0.00545 0.00630 0.00746 Eigenvalues --- 0.01914 0.01953 0.03594 0.03721 0.04094 Eigenvalues --- 0.04286 0.04591 0.04795 0.04844 0.04992 Eigenvalues --- 0.05379 0.05465 0.05590 0.05612 0.05994 Eigenvalues --- 0.06387 0.07476 0.08051 0.08108 0.08148 Eigenvalues --- 0.08331 0.08649 0.09997 0.12058 0.13300 Eigenvalues --- 0.14562 0.15759 0.15970 0.16007 0.16160 Eigenvalues --- 0.17509 0.19190 0.20663 0.27346 0.27885 Eigenvalues --- 0.28283 0.29058 0.29335 0.29416 0.31412 Eigenvalues --- 0.33728 0.33898 0.33994 0.34079 0.34103 Eigenvalues --- 0.34164 0.34220 0.34300 0.34358 0.34377 Eigenvalues --- 0.34453 0.34667 0.34839 0.40435 0.54936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.57420974D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.09963 -0.97175 -0.12788 Iteration 1 RMS(Cart)= 0.00476818 RMS(Int)= 0.00004506 Iteration 2 RMS(Cart)= 0.00004505 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89349 0.00000 0.00049 -0.00042 0.00006 2.89355 R2 2.90868 0.00004 -0.00050 0.00052 0.00001 2.90869 R3 2.07393 0.00004 -0.00026 0.00033 0.00007 2.07400 R4 2.06774 -0.00001 0.00007 -0.00006 0.00001 2.06775 R5 2.89451 0.00001 0.00042 -0.00027 0.00016 2.89467 R6 2.07199 -0.00002 0.00007 -0.00012 -0.00005 2.07194 R7 2.06715 0.00002 -0.00010 0.00013 0.00003 2.06718 R8 2.89523 -0.00003 -0.00053 0.00024 -0.00029 2.89495 R9 2.07193 -0.00003 0.00026 -0.00031 -0.00005 2.07188 R10 2.06626 0.00001 -0.00002 0.00003 0.00001 2.06627 R11 2.88066 0.00001 0.00181 -0.00123 0.00058 2.88124 R12 2.07137 0.00004 -0.00021 0.00031 0.00011 2.07148 R13 2.06660 -0.00005 -0.00014 -0.00011 -0.00024 2.06636 R14 2.90511 -0.00005 -0.00371 0.00258 -0.00113 2.90398 R15 2.07838 0.00005 -0.00040 0.00048 0.00007 2.07845 R16 2.72141 0.00001 -0.00187 0.00133 -0.00055 2.72087 R17 2.89459 -0.00003 -0.00145 0.00088 -0.00057 2.89402 R18 2.07477 0.00003 -0.00017 0.00025 0.00008 2.07485 R19 2.06834 0.00003 -0.00017 0.00026 0.00008 2.06843 R20 2.06501 -0.00002 0.00063 -0.00052 0.00011 2.06512 R21 2.06583 -0.00001 0.00025 -0.00025 0.00001 2.06583 R22 1.82192 -0.00007 0.00067 -0.00068 -0.00001 1.82191 A1 1.96613 -0.00003 -0.00003 -0.00037 -0.00041 1.96573 A2 1.90814 -0.00001 0.00007 -0.00010 -0.00003 1.90811 A3 1.92572 -0.00000 0.00034 -0.00058 -0.00023 1.92548 A4 1.90060 0.00003 -0.00081 0.00095 0.00014 1.90074 A5 1.90395 0.00003 0.00027 0.00034 0.00061 1.90455 A6 1.85589 -0.00001 0.00016 -0.00021 -0.00005 1.85583 A7 1.93956 -0.00001 0.00055 -0.00028 0.00027 1.93983 A8 1.90808 0.00002 -0.00074 0.00048 -0.00026 1.90782 A9 1.92122 -0.00002 -0.00020 0.00008 -0.00012 1.92109 A10 1.90775 -0.00002 0.00127 -0.00138 -0.00011 1.90763 A11 1.92447 0.00002 -0.00086 0.00101 0.00015 1.92462 A12 1.86101 0.00000 -0.00003 0.00010 0.00007 1.86107 A13 1.94021 0.00002 -0.00154 0.00136 -0.00019 1.94002 A14 1.90780 -0.00004 0.00082 -0.00112 -0.00029 1.90751 A15 1.92955 -0.00000 -0.00058 0.00029 -0.00029 1.92925 A16 1.90954 0.00002 0.00064 -0.00028 0.00036 1.90991 A17 1.91563 -0.00000 0.00074 -0.00029 0.00045 1.91608 A18 1.85926 0.00000 0.00001 -0.00003 -0.00002 1.85924 A19 1.95247 -0.00000 0.00025 -0.00019 0.00006 1.95252 A20 1.91586 -0.00001 -0.00002 0.00016 0.00013 1.91600 A21 1.93135 0.00006 0.00139 -0.00029 0.00110 1.93246 A22 1.88999 0.00001 -0.00327 0.00240 -0.00086 1.88913 A23 1.90455 -0.00006 0.00081 -0.00167 -0.00086 1.90370 A24 1.86718 0.00001 0.00076 -0.00036 0.00039 1.86758 A25 1.95410 0.00000 0.00304 -0.00166 0.00137 1.95547 A26 1.89998 0.00001 0.00065 -0.00098 -0.00033 1.89964 A27 1.86044 -0.00006 0.00152 -0.00192 -0.00040 1.86004 A28 1.89122 -0.00002 -0.00126 0.00051 -0.00075 1.89047 A29 1.96196 0.00004 -0.00326 0.00291 -0.00034 1.96161 A30 1.89460 0.00003 -0.00061 0.00109 0.00045 1.89505 A31 1.91619 0.00003 -0.00134 0.00150 0.00015 1.91634 A32 1.93540 0.00008 0.00382 -0.00193 0.00188 1.93728 A33 1.88727 -0.00004 -0.00025 -0.00008 -0.00032 1.88695 A34 1.96465 -0.00011 -0.00310 0.00117 -0.00192 1.96274 A35 1.86437 0.00003 0.00157 -0.00087 0.00070 1.86507 A36 1.89288 0.00000 -0.00067 0.00018 -0.00050 1.89238 A37 1.93708 0.00005 0.00043 0.00017 0.00059 1.93767 A38 1.92887 0.00006 0.00300 -0.00147 0.00152 1.93040 A39 1.96345 -0.00013 -0.00398 0.00161 -0.00236 1.96108 A40 1.87960 -0.00005 0.00054 -0.00077 -0.00024 1.87937 A41 1.88585 0.00004 -0.00010 0.00039 0.00028 1.88613 A42 1.86549 0.00003 0.00023 0.00001 0.00025 1.86574 A43 1.89778 0.00001 0.00199 -0.00134 0.00065 1.89844 D1 -0.96156 0.00001 -0.00286 0.00189 -0.00096 -0.96252 D2 1.14573 -0.00001 -0.00141 0.00030 -0.00110 1.14462 D3 -3.09873 -0.00000 -0.00200 0.00074 -0.00125 -3.09998 D4 1.15405 0.00001 -0.00386 0.00278 -0.00108 1.15297 D5 -3.02185 -0.00000 -0.00241 0.00119 -0.00122 -3.02307 D6 -0.98312 0.00000 -0.00300 0.00163 -0.00136 -0.98449 D7 -3.09398 -0.00001 -0.00343 0.00213 -0.00129 -3.09528 D8 -0.98670 -0.00002 -0.00198 0.00054 -0.00144 -0.98813 D9 1.05203 -0.00002 -0.00257 0.00099 -0.00158 1.05045 D10 0.95616 0.00001 0.00011 -0.00060 -0.00049 0.95567 D11 3.13817 -0.00005 -0.00212 0.00062 -0.00151 3.13666 D12 -1.07184 -0.00002 -0.00090 -0.00033 -0.00123 -1.07306 D13 -1.16374 0.00003 0.00061 -0.00089 -0.00028 -1.16402 D14 1.01827 -0.00003 -0.00163 0.00033 -0.00130 1.01697 D15 3.09145 -0.00000 -0.00041 -0.00062 -0.00102 3.09043 D16 3.10081 0.00001 0.00072 -0.00134 -0.00063 3.10018 D17 -1.00036 -0.00005 -0.00152 -0.00013 -0.00165 -1.00201 D18 1.07282 -0.00002 -0.00029 -0.00107 -0.00136 1.07145 D19 0.94393 0.00001 0.00094 -0.00018 0.00077 0.94470 D20 -1.16583 0.00000 0.00059 0.00004 0.00063 -1.16520 D21 3.07608 0.00003 0.00042 0.00058 0.00100 3.07708 D22 -1.16355 0.00000 0.00068 0.00031 0.00099 -1.16256 D23 3.00988 -0.00000 0.00033 0.00053 0.00086 3.01073 D24 0.96860 0.00002 0.00016 0.00107 0.00123 0.96983 D25 3.07922 -0.00000 0.00047 0.00043 0.00090 3.08012 D26 0.96946 -0.00001 0.00011 0.00065 0.00076 0.97022 D27 -1.07182 0.00001 -0.00006 0.00119 0.00113 -1.07068 D28 -0.95671 0.00002 0.00271 -0.00137 0.00135 -0.95536 D29 1.14182 0.00001 -0.00125 0.00164 0.00039 1.14221 D30 -3.08443 0.00005 0.00052 0.00111 0.00162 -3.08281 D31 1.15202 -0.00001 0.00318 -0.00208 0.00110 1.15312 D32 -3.03263 -0.00002 -0.00079 0.00092 0.00014 -3.03249 D33 -0.97569 0.00002 0.00098 0.00040 0.00137 -0.97432 D34 -3.09691 0.00000 0.00398 -0.00245 0.00154 -3.09537 D35 -0.99837 -0.00000 0.00002 0.00055 0.00058 -0.99780 D36 1.05856 0.00003 0.00179 0.00003 0.00181 1.06037 D37 0.97191 -0.00003 -0.00190 0.00001 -0.00190 0.97001 D38 -1.11861 -0.00001 -0.00265 0.00106 -0.00159 -1.12020 D39 3.12404 -0.00002 -0.00303 0.00130 -0.00174 3.12230 D40 -1.14167 -0.00002 0.00015 -0.00167 -0.00152 -1.14320 D41 3.05099 0.00000 -0.00060 -0.00062 -0.00122 3.04977 D42 1.01046 -0.00001 -0.00098 -0.00038 -0.00137 1.00909 D43 3.11494 0.00000 0.00060 -0.00166 -0.00106 3.11388 D44 1.02442 0.00003 -0.00015 -0.00061 -0.00076 1.02366 D45 -1.01612 0.00002 -0.00053 -0.00037 -0.00090 -1.01702 D46 -0.95493 0.00000 0.00167 -0.00019 0.00149 -0.95344 D47 -3.12000 -0.00005 -0.00005 0.00036 0.00030 -3.11970 D48 1.08746 -0.00001 0.00155 0.00002 0.00157 1.08904 D49 1.14071 -0.00000 0.00352 -0.00210 0.00142 1.14213 D50 -1.02436 -0.00005 0.00180 -0.00155 0.00024 -1.02412 D51 -3.10008 -0.00001 0.00340 -0.00189 0.00151 -3.09857 D52 -3.04866 0.00005 -0.00015 0.00141 0.00127 -3.04739 D53 1.06945 -0.00001 -0.00187 0.00196 0.00009 1.06954 D54 -1.00627 0.00004 -0.00027 0.00162 0.00136 -1.00492 D55 3.06313 -0.00015 -0.01921 -0.00599 -0.02519 3.03795 D56 -1.07282 -0.00016 -0.01638 -0.00757 -0.02396 -1.09678 D57 1.01903 -0.00014 -0.02043 -0.00438 -0.02481 0.99422 D58 -1.10573 -0.00003 -0.01351 0.00185 -0.01165 -1.11739 D59 0.97842 -0.00002 -0.01062 0.00003 -0.01057 0.96784 D60 3.06204 -0.00002 -0.01090 0.00010 -0.01079 3.05125 D61 1.04868 -0.00001 -0.01466 0.00322 -0.01145 1.03723 D62 3.13283 0.00000 -0.01177 0.00140 -0.01037 3.12246 D63 -1.06673 -0.00000 -0.01204 0.00147 -0.01058 -1.07732 D64 3.10767 -0.00003 -0.01502 0.00296 -0.01206 3.09561 D65 -1.09137 -0.00003 -0.01212 0.00115 -0.01098 -1.10234 D66 0.99226 -0.00003 -0.01240 0.00121 -0.01119 0.98107 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.026092 0.001800 NO RMS Displacement 0.004768 0.001200 NO Predicted change in Energy=-7.860845D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007983 -0.011745 -0.001981 2 6 0 -0.001603 -0.000768 1.529168 3 6 0 1.429327 0.011655 2.075673 4 6 0 2.237624 1.169981 1.482567 5 6 0 2.223952 1.150100 -0.041926 6 6 0 0.794470 1.154668 -0.605908 7 6 0 0.769232 1.103816 -2.136305 8 1 0 1.267853 0.202884 -2.507479 9 1 0 -0.259879 1.088815 -2.503663 10 1 0 1.255749 1.971638 -2.589359 11 1 0 0.327395 2.094104 -0.282151 12 1 0 2.729858 0.237551 -0.389811 13 8 0 2.987863 2.291369 -0.474394 14 1 0 3.079103 2.258238 -1.433606 15 1 0 1.816927 2.125372 1.817011 16 1 0 3.273550 1.137238 1.831080 17 1 0 1.919060 -0.938088 1.830277 18 1 0 1.422688 0.085423 3.166587 19 1 0 -0.534125 0.888106 1.887594 20 1 0 -0.546434 -0.868180 1.913074 21 1 0 0.416369 -0.958389 -0.360200 22 1 0 -1.034818 0.026967 -0.378005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531202 0.000000 3 C 2.526471 1.531791 0.000000 4 C 2.939916 2.527244 1.531939 0.000000 5 C 2.516547 2.957351 2.532136 1.524684 0.000000 6 C 1.539213 2.554861 2.983354 2.538633 1.536722 7 C 2.530589 3.905124 4.401058 3.905994 2.550446 8 H 2.819813 4.236451 4.589982 4.218555 2.808967 9 H 2.744648 4.185406 4.998401 4.704693 3.497616 10 H 3.496477 4.736410 5.063022 4.264659 2.846358 11 H 2.150715 2.788836 3.333195 2.759930 2.132084 12 H 2.776389 3.346663 2.796609 2.148841 1.099869 13 O 3.808228 4.266739 3.758853 2.376987 1.439821 14 H 4.090535 4.834448 4.481511 3.224354 1.973836 15 H 3.347580 2.812538 2.164472 1.096180 2.138333 16 H 3.930488 3.480350 2.174379 1.093470 2.147085 17 H 2.815808 2.158282 1.096389 2.160171 2.821105 18 H 3.477942 2.171905 1.093425 2.162477 3.474207 19 H 2.158020 1.096424 2.158399 2.815332 3.376192 20 H 2.165836 1.093905 2.168912 3.477127 3.945949 21 H 1.097512 2.159040 2.810792 3.353017 2.795422 22 H 1.094204 2.169243 3.477468 3.934093 3.463229 6 7 8 9 10 6 C 0.000000 7 C 1.531450 0.000000 8 H 2.178522 1.094565 0.000000 9 H 2.171972 1.092816 1.766028 0.000000 10 H 2.194150 1.093193 1.770690 1.756089 0.000000 11 H 1.097961 2.147971 3.068104 2.508109 2.489989 12 H 2.152563 2.764907 2.573554 3.759195 3.165133 13 O 2.473936 3.015717 3.384322 4.013963 2.752367 14 H 2.668801 2.676187 2.942501 3.696130 2.177734 15 H 2.803251 4.215442 4.764311 4.904670 4.444620 16 H 3.476356 4.691788 4.870210 5.592626 4.930317 17 H 3.402841 4.607088 4.532331 5.257295 5.332886 18 H 3.971102 5.439190 5.677393 5.999129 6.059421 19 H 2.837917 4.235214 4.799305 4.404387 4.941740 20 H 3.497886 4.692251 4.896949 4.839370 5.619993 21 H 2.160635 2.744404 2.585419 3.040195 3.776078 22 H 2.161006 2.739676 3.141322 2.499294 3.730754 11 12 13 14 15 11 H 0.000000 12 H 3.038126 0.000000 13 O 2.674690 2.071687 0.000000 14 H 2.987422 2.301012 0.964111 0.000000 15 H 2.574134 3.044236 2.578601 3.489592 0.000000 16 H 3.749823 2.457112 2.594002 3.457258 1.760215 17 H 4.023673 2.639756 4.108922 4.713294 3.065191 18 H 4.138630 3.792071 4.535715 5.350384 2.477533 19 H 2.627630 4.032789 4.466826 5.095395 2.657679 20 H 3.789158 4.154517 5.307919 5.841171 3.815240 21 H 3.054787 2.604493 4.145667 4.311502 4.026337 22 H 2.477472 3.770580 4.617226 4.797626 4.165795 16 17 18 19 20 16 H 0.000000 17 H 2.478230 0.000000 18 H 2.513083 1.754903 0.000000 19 H 3.816236 3.058822 2.471688 0.000000 20 H 4.315171 2.467874 2.521526 1.756514 0.000000 21 H 4.166156 2.656442 3.813194 3.060321 2.470405 22 H 4.967374 3.812249 4.313570 2.474913 2.507758 21 22 21 H 0.000000 22 H 1.754191 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 0.511292 1.501870 0.115923 2 6 0 1.850189 0.870969 -0.276374 3 6 0 1.979703 -0.546754 0.289020 4 6 0 0.785816 -1.415780 -0.118736 5 6 0 -0.541802 -0.778152 0.275628 6 6 0 -0.694025 0.639051 -0.298723 7 6 0 -2.011263 1.300384 0.117045 8 1 0 -2.086049 1.375721 1.206450 9 1 0 -2.079344 2.311861 -0.291031 10 1 0 -2.884626 0.751954 -0.245629 11 1 0 -0.684388 0.542178 -1.392359 12 1 0 -0.593099 -0.713952 1.372422 13 8 0 -1.576835 -1.668992 -0.180654 14 1 0 -2.427768 -1.343136 0.134371 15 1 0 0.787065 -1.561618 -1.205170 16 1 0 0.855393 -2.407276 0.337085 17 1 0 2.037679 -0.496660 1.382729 18 1 0 2.909139 -1.011819 -0.050747 19 1 0 1.926935 0.833577 -1.369470 20 1 0 2.676720 1.495855 0.074328 21 1 0 0.484668 1.651016 1.202927 22 1 0 0.412892 2.494712 -0.333371 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6659249 1.9179737 1.2080414 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 412.8320673510 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= 1.23D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/557303/Gau-3024.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000151 0.000066 0.000216 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6562323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 1443 283. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 354. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1473 270. Error on total polarization charges = 0.01517 SCF Done: E(RB3LYP) = -350.525961172 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 0.000018325 -0.000006356 -0.000049425 2 6 -0.000009337 -0.000063863 -0.000032234 3 6 -0.000060833 0.000052612 -0.000004818 4 6 -0.000086665 0.000022513 -0.000140734 5 6 0.000292461 -0.000172818 0.000139266 6 6 -0.000278480 -0.000011360 0.000129328 7 6 -0.000008210 0.000137832 -0.000177404 8 1 -0.000012237 -0.000045237 -0.000008378 9 1 0.000032209 -0.000042849 0.000055024 10 1 0.000013439 -0.000058929 0.000009004 11 1 0.000020029 0.000018379 0.000031250 12 1 -0.000012900 -0.000012376 -0.000016004 13 8 -0.000043502 0.000310084 -0.000140092 14 1 0.000117689 -0.000109398 0.000108601 15 1 0.000007834 0.000003988 0.000086659 16 1 -0.000001599 -0.000005460 0.000002147 17 1 -0.000005210 0.000016474 -0.000007876 18 1 0.000003252 0.000000641 0.000009142 19 1 0.000008934 0.000004105 0.000017267 20 1 -0.000007987 -0.000002232 0.000001559 21 1 -0.000007421 -0.000046834 -0.000001251 22 1 0.000020211 0.000011085 -0.000011032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310084 RMS 0.000087300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252134 RMS 0.000042721 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= -9.72D-06 DEPred=-7.86D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.51D-02 DXNew= 8.4853D-01 1.6525D-01 Trust test= 1.24D+00 RLast= 5.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00261 0.00473 0.00513 0.00563 0.00641 Eigenvalues --- 0.01915 0.01977 0.03600 0.03723 0.04097 Eigenvalues --- 0.04300 0.04602 0.04801 0.04851 0.05000 Eigenvalues --- 0.05393 0.05488 0.05604 0.05690 0.05997 Eigenvalues --- 0.06395 0.07504 0.08095 0.08116 0.08260 Eigenvalues --- 0.08335 0.08749 0.10020 0.12065 0.13414 Eigenvalues --- 0.15523 0.15914 0.16004 0.16030 0.16327 Eigenvalues --- 0.17462 0.19024 0.20748 0.27355 0.27928 Eigenvalues --- 0.28396 0.29061 0.29406 0.29470 0.32457 Eigenvalues --- 0.33723 0.33900 0.34001 0.34081 0.34102 Eigenvalues --- 0.34170 0.34242 0.34297 0.34358 0.34381 Eigenvalues --- 0.34462 0.34670 0.35013 0.41634 0.55007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.81479830D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56590 -0.50084 0.02329 -0.08835 Iteration 1 RMS(Cart)= 0.00270992 RMS(Int)= 0.00002509 Iteration 2 RMS(Cart)= 0.00002464 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89355 -0.00002 0.00024 -0.00019 0.00005 2.89360 R2 2.90869 -0.00001 -0.00012 -0.00001 -0.00013 2.90856 R3 2.07400 0.00003 0.00002 0.00004 0.00007 2.07407 R4 2.06775 -0.00001 -0.00005 0.00003 -0.00002 2.06773 R5 2.89467 -0.00003 0.00012 -0.00006 0.00006 2.89472 R6 2.07194 0.00001 -0.00002 0.00005 0.00003 2.07197 R7 2.06718 0.00000 0.00002 -0.00002 -0.00000 2.06718 R8 2.89495 0.00001 -0.00005 -0.00010 -0.00015 2.89480 R9 2.07188 -0.00001 -0.00001 0.00001 0.00001 2.07188 R10 2.06627 0.00001 0.00007 -0.00006 0.00002 2.06629 R11 2.88124 -0.00005 0.00090 -0.00070 0.00019 2.88143 R12 2.07148 0.00002 0.00004 0.00001 0.00005 2.07153 R13 2.06636 0.00000 -0.00023 0.00016 -0.00007 2.06629 R14 2.90398 0.00025 -0.00202 0.00211 0.00009 2.90408 R15 2.07845 0.00001 0.00000 -0.00004 -0.00003 2.07842 R16 2.72087 0.00021 -0.00053 0.00061 0.00007 2.72094 R17 2.89402 0.00012 -0.00067 0.00072 0.00005 2.89407 R18 2.07485 0.00002 0.00007 -0.00003 0.00003 2.07488 R19 2.06843 0.00003 0.00000 0.00008 0.00008 2.06851 R20 2.06512 -0.00004 0.00018 -0.00017 0.00001 2.06513 R21 2.06583 -0.00005 0.00016 -0.00026 -0.00010 2.06573 R22 1.82191 -0.00009 0.00025 -0.00033 -0.00007 1.82183 A1 1.96573 -0.00002 -0.00020 -0.00003 -0.00024 1.96549 A2 1.90811 0.00001 0.00013 -0.00009 0.00004 1.90815 A3 1.92548 0.00000 -0.00001 -0.00002 -0.00003 1.92545 A4 1.90074 0.00002 0.00017 0.00009 0.00026 1.90100 A5 1.90455 0.00000 -0.00012 0.00013 0.00001 1.90457 A6 1.85583 -0.00001 0.00005 -0.00007 -0.00002 1.85581 A7 1.93983 0.00001 0.00031 -0.00021 0.00010 1.93993 A8 1.90782 0.00002 -0.00034 0.00027 -0.00007 1.90776 A9 1.92109 -0.00000 0.00006 -0.00000 0.00006 1.92115 A10 1.90763 -0.00004 -0.00006 -0.00001 -0.00007 1.90756 A11 1.92462 0.00002 -0.00000 -0.00003 -0.00003 1.92459 A12 1.86107 0.00000 0.00000 -0.00001 -0.00000 1.86107 A13 1.94002 0.00005 -0.00031 0.00042 0.00010 1.94012 A14 1.90751 -0.00001 -0.00028 0.00020 -0.00009 1.90742 A15 1.92925 -0.00001 -0.00015 0.00008 -0.00007 1.92919 A16 1.90991 -0.00002 0.00004 -0.00010 -0.00006 1.90985 A17 1.91608 -0.00002 0.00078 -0.00064 0.00014 1.91622 A18 1.85924 0.00001 -0.00006 0.00002 -0.00004 1.85920 A19 1.95252 0.00001 0.00044 -0.00040 0.00005 1.95257 A20 1.91600 -0.00004 -0.00007 0.00007 -0.00001 1.91599 A21 1.93246 0.00001 0.00079 -0.00062 0.00018 1.93264 A22 1.88913 0.00007 -0.00085 0.00099 0.00014 1.88927 A23 1.90370 -0.00004 -0.00068 0.00031 -0.00037 1.90333 A24 1.86758 -0.00001 0.00032 -0.00031 0.00001 1.86759 A25 1.95547 -0.00009 0.00065 -0.00048 0.00017 1.95564 A26 1.89964 0.00001 0.00063 -0.00068 -0.00005 1.89959 A27 1.86004 0.00004 0.00092 -0.00089 0.00003 1.86007 A28 1.89047 0.00003 -0.00068 0.00060 -0.00008 1.89039 A29 1.96161 0.00003 -0.00199 0.00180 -0.00019 1.96143 A30 1.89505 -0.00001 0.00059 -0.00044 0.00013 1.89518 A31 1.91634 0.00003 -0.00059 0.00071 0.00011 1.91645 A32 1.93728 -0.00007 0.00227 -0.00160 0.00066 1.93794 A33 1.88695 0.00002 0.00026 -0.00035 -0.00008 1.88686 A34 1.96274 0.00004 -0.00236 0.00183 -0.00052 1.96222 A35 1.86507 -0.00004 0.00066 -0.00073 -0.00007 1.86500 A36 1.89238 0.00002 -0.00020 0.00009 -0.00012 1.89226 A37 1.93767 -0.00000 0.00037 -0.00028 0.00009 1.93776 A38 1.93040 -0.00007 0.00114 -0.00077 0.00037 1.93076 A39 1.96108 0.00004 -0.00198 0.00120 -0.00078 1.96030 A40 1.87937 0.00000 0.00005 -0.00038 -0.00033 1.87904 A41 1.88613 -0.00001 0.00002 0.00016 0.00017 1.88630 A42 1.86574 0.00004 0.00046 0.00004 0.00050 1.86624 A43 1.89844 -0.00006 0.00119 -0.00111 0.00008 1.89852 D1 -0.96252 0.00002 -0.00093 0.00067 -0.00025 -0.96277 D2 1.14462 -0.00001 -0.00103 0.00071 -0.00032 1.14430 D3 -3.09998 -0.00000 -0.00118 0.00086 -0.00032 -3.10031 D4 1.15297 0.00004 -0.00076 0.00071 -0.00005 1.15293 D5 -3.02307 0.00000 -0.00086 0.00074 -0.00012 -3.02319 D6 -0.98449 0.00001 -0.00101 0.00089 -0.00012 -0.98461 D7 -3.09528 0.00004 -0.00063 0.00055 -0.00008 -3.09535 D8 -0.98813 0.00000 -0.00073 0.00058 -0.00014 -0.98828 D9 1.05045 0.00001 -0.00088 0.00074 -0.00015 1.05030 D10 0.95567 0.00001 0.00129 -0.00118 0.00011 0.95578 D11 3.13666 0.00003 -0.00055 0.00055 -0.00001 3.13665 D12 -1.07306 0.00002 0.00067 -0.00050 0.00018 -1.07289 D13 -1.16402 -0.00000 0.00114 -0.00111 0.00003 -1.16399 D14 1.01697 0.00002 -0.00070 0.00062 -0.00009 1.01688 D15 3.09043 0.00001 0.00052 -0.00042 0.00010 3.09053 D16 3.10018 -0.00001 0.00106 -0.00114 -0.00009 3.10010 D17 -1.00201 0.00001 -0.00079 0.00059 -0.00021 -1.00222 D18 1.07145 0.00001 0.00044 -0.00046 -0.00002 1.07143 D19 0.94470 -0.00000 -0.00089 0.00095 0.00007 0.94477 D20 -1.16520 -0.00000 -0.00054 0.00068 0.00013 -1.16507 D21 3.07708 -0.00000 -0.00021 0.00048 0.00027 3.07735 D22 -1.16256 -0.00000 -0.00062 0.00075 0.00013 -1.16242 D23 3.01073 -0.00000 -0.00028 0.00047 0.00020 3.01093 D24 0.96983 -0.00000 0.00005 0.00028 0.00033 0.97016 D25 3.08012 0.00001 -0.00059 0.00079 0.00020 3.08032 D26 0.97022 0.00001 -0.00025 0.00051 0.00026 0.97048 D27 -1.07068 0.00001 0.00008 0.00031 0.00040 -1.07029 D28 -0.95536 -0.00004 0.00204 -0.00155 0.00049 -0.95487 D29 1.14221 0.00002 0.00121 -0.00052 0.00069 1.14290 D30 -3.08281 -0.00001 0.00204 -0.00123 0.00080 -3.08200 D31 1.15312 -0.00004 0.00151 -0.00110 0.00041 1.15353 D32 -3.03249 0.00003 0.00068 -0.00007 0.00061 -3.03188 D33 -0.97432 -0.00000 0.00151 -0.00078 0.00073 -0.97359 D34 -3.09537 -0.00005 0.00191 -0.00150 0.00041 -3.09496 D35 -0.99780 0.00002 0.00108 -0.00047 0.00061 -0.99719 D36 1.06037 -0.00001 0.00191 -0.00118 0.00072 1.06110 D37 0.97001 -0.00001 -0.00063 0.00003 -0.00060 0.96941 D38 -1.12020 0.00000 -0.00060 0.00003 -0.00057 -1.12077 D39 3.12230 -0.00001 -0.00208 0.00137 -0.00071 3.12159 D40 -1.14320 -0.00001 -0.00025 -0.00046 -0.00071 -1.14391 D41 3.04977 0.00000 -0.00022 -0.00046 -0.00068 3.04909 D42 1.00909 -0.00001 -0.00170 0.00088 -0.00082 1.00827 D43 3.11388 -0.00002 0.00020 -0.00080 -0.00060 3.11328 D44 1.02366 -0.00001 0.00023 -0.00080 -0.00057 1.02309 D45 -1.01702 -0.00002 -0.00124 0.00054 -0.00071 -1.01773 D46 -0.95344 -0.00002 -0.00054 0.00072 0.00019 -0.95325 D47 -3.11970 0.00003 -0.00134 0.00097 -0.00038 -3.12008 D48 1.08904 0.00001 -0.00016 0.00028 0.00011 1.08915 D49 1.14213 -0.00004 0.00020 -0.00002 0.00017 1.14231 D50 -1.02412 0.00000 -0.00061 0.00022 -0.00039 -1.02452 D51 -3.09857 -0.00002 0.00057 -0.00047 0.00010 -3.09848 D52 -3.04739 -0.00002 -0.00078 0.00094 0.00017 -3.04723 D53 1.06954 0.00002 -0.00158 0.00119 -0.00040 1.06913 D54 -1.00492 0.00000 -0.00041 0.00049 0.00009 -1.00483 D55 3.03795 -0.00007 -0.01478 -0.00418 -0.01895 3.01900 D56 -1.09678 -0.00013 -0.01456 -0.00427 -0.01883 -1.11561 D57 0.99422 -0.00009 -0.01627 -0.00269 -0.01897 0.97525 D58 -1.11739 0.00002 -0.00536 0.00228 -0.00307 -1.12046 D59 0.96784 -0.00002 -0.00431 0.00113 -0.00318 0.96466 D60 3.05125 0.00000 -0.00426 0.00144 -0.00281 3.04845 D61 1.03723 0.00004 -0.00615 0.00335 -0.00281 1.03442 D62 3.12246 -0.00001 -0.00511 0.00220 -0.00292 3.11954 D63 -1.07732 0.00002 -0.00505 0.00251 -0.00255 -1.07986 D64 3.09561 0.00003 -0.00688 0.00360 -0.00328 3.09233 D65 -1.10234 -0.00002 -0.00583 0.00244 -0.00339 -1.10574 D66 0.98107 0.00001 -0.00578 0.00276 -0.00302 0.97805 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.022489 0.001800 NO RMS Displacement 0.002710 0.001200 NO Predicted change in Energy=-2.864301D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008488 -0.012244 -0.001857 2 6 0 -0.001637 -0.001029 1.529315 3 6 0 1.429429 0.011999 2.075535 4 6 0 2.237238 1.170484 1.482275 5 6 0 2.222818 1.150966 -0.042318 6 6 0 0.793104 1.154635 -0.605849 7 6 0 0.768206 1.104660 -2.136308 8 1 0 1.270185 0.205802 -2.508114 9 1 0 -0.260675 1.085972 -2.504156 10 1 0 1.251940 1.974697 -2.587959 11 1 0 0.325547 2.093740 -0.281768 12 1 0 2.729184 0.238851 -0.390618 13 8 0 2.985577 2.292997 -0.474935 14 1 0 3.091004 2.251166 -1.432312 15 1 0 1.816704 2.125774 1.817303 16 1 0 3.273432 1.137778 1.829878 17 1 0 1.919425 -0.937582 1.830022 18 1 0 1.422910 0.085659 3.166464 19 1 0 -0.534330 0.887774 1.887705 20 1 0 -0.546083 -0.868519 1.913585 21 1 0 0.416151 -0.958787 -0.360117 22 1 0 -1.035461 0.025959 -0.377529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531228 0.000000 3 C 2.526608 1.531821 0.000000 4 C 2.940200 2.527294 1.531861 0.000000 5 C 2.516629 2.957250 2.532195 1.524786 0.000000 6 C 1.539144 2.554623 2.983345 2.538904 1.536770 7 C 2.531129 3.905382 4.401221 3.905961 2.550066 8 H 2.822034 4.238060 4.590508 4.217702 2.807311 9 H 2.744300 4.185399 4.998344 4.705140 3.497515 10 H 3.496361 4.735704 5.062792 4.264313 2.846300 11 H 2.150605 2.788392 3.333028 2.760219 2.132088 12 H 2.776515 3.346800 2.796915 2.148878 1.099851 13 O 3.808197 4.266500 3.758915 2.377123 1.439859 14 H 4.095862 4.838186 4.481036 3.223601 1.973897 15 H 3.348401 2.812933 2.164419 1.096208 2.138544 16 H 3.930496 3.480416 2.174413 1.093433 2.146877 17 H 2.815826 2.158248 1.096393 2.160064 2.821300 18 H 3.478037 2.171890 1.093433 2.162515 3.474337 19 H 2.158005 1.096438 2.158382 2.815295 3.375815 20 H 2.165902 1.093903 2.168915 3.477131 3.945971 21 H 1.097548 2.159121 2.810971 3.353291 2.795729 22 H 1.094195 2.169234 3.477556 3.934382 3.463291 6 7 8 9 10 6 C 0.000000 7 C 1.531478 0.000000 8 H 2.178647 1.094609 0.000000 9 H 2.172265 1.092821 1.765856 0.000000 10 H 2.193580 1.093138 1.770789 1.756377 0.000000 11 H 1.097978 2.147917 3.068105 2.509634 2.488151 12 H 2.152531 2.764506 2.571685 3.758180 3.166025 13 O 2.473852 3.014803 3.381238 4.014075 2.751669 14 H 2.676895 2.684302 2.942150 3.706789 2.189546 15 H 2.804021 4.215811 4.763844 4.906292 4.443885 16 H 3.476360 4.691256 4.868239 5.592535 4.929923 17 H 3.402857 4.607367 4.533019 5.256682 5.333428 18 H 3.971110 5.439338 5.677905 5.999252 6.058967 19 H 2.837447 4.235130 4.800478 4.404840 4.940013 20 H 3.497731 4.692806 4.899430 4.839207 5.619667 21 H 2.160794 2.745290 2.588346 3.039085 3.777188 22 H 2.160946 2.740459 3.144478 2.499293 3.730387 11 12 13 14 15 11 H 0.000000 12 H 3.038081 0.000000 13 O 2.674467 2.071802 0.000000 14 H 2.999381 2.294657 0.964072 0.000000 15 H 2.575009 3.044341 2.578484 3.492787 0.000000 16 H 3.750058 2.456598 2.594138 3.451781 1.760213 17 H 4.023558 2.640254 4.109275 4.709939 3.065104 18 H 4.138466 3.792447 4.535863 5.349832 2.477374 19 H 2.626853 4.032664 4.466146 5.101411 2.657999 20 H 3.788706 4.154876 5.307809 5.844302 3.815472 21 H 3.054876 2.604878 4.145990 4.313727 4.027061 22 H 2.477344 3.770682 4.617109 4.805396 4.166696 16 17 18 19 20 16 H 0.000000 17 H 2.477993 0.000000 18 H 2.513533 1.754887 0.000000 19 H 3.816398 3.058785 2.471720 0.000000 20 H 4.315198 2.467891 2.521329 1.756523 0.000000 21 H 4.166019 2.656499 3.813293 3.060377 2.470579 22 H 4.967428 3.812222 4.313587 2.474902 2.507744 21 22 21 H 0.000000 22 H 1.754196 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 0.512143 1.501922 0.116315 2 6 0 1.850640 0.870201 -0.276133 3 6 0 1.979428 -0.547709 0.289038 4 6 0 0.785197 -1.416121 -0.118727 5 6 0 -0.542268 -0.777641 0.275168 6 6 0 -0.693478 0.639877 -0.298802 7 6 0 -2.010995 1.300948 0.116599 8 1 0 -2.087780 1.373105 1.206125 9 1 0 -2.077906 2.313791 -0.288285 10 1 0 -2.883553 0.753572 -0.249423 11 1 0 -0.683531 0.543270 -1.392477 12 1 0 -0.593996 -0.713682 1.371938 13 8 0 -1.577742 -1.667583 -0.181985 14 1 0 -2.426770 -1.350784 0.146992 15 1 0 0.786724 -1.562419 -1.205128 16 1 0 0.853772 -2.407446 0.337528 17 1 0 2.037390 -0.497734 1.382756 18 1 0 2.908731 -1.013075 -0.050707 19 1 0 1.927208 0.832851 -1.369256 20 1 0 2.677628 1.494515 0.074504 21 1 0 0.485610 1.650938 1.203376 22 1 0 0.414419 2.494896 -0.332811 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6660241 1.9177589 1.2080080 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 412.8202182958 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= 1.23D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/557303/Gau-3024.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000073 0.000035 0.000193 Ang= -0.02 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= 6553452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1172 458. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 1275 293. Error on total polarization charges = 0.01517 SCF Done: E(RB3LYP) = -350.525964887 A.U. after 8 cycles NFock= 8 Conv=0.32D-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 0.000029846 -0.000025709 -0.000042310 2 6 -0.000011065 -0.000058718 -0.000026226 3 6 -0.000091340 0.000011232 -0.000002489 4 6 -0.000098556 0.000052877 -0.000205160 5 6 0.000276286 -0.000192251 0.000210593 6 6 -0.000230188 0.000022985 0.000076184 7 6 -0.000021944 0.000122496 -0.000159420 8 1 -0.000011264 -0.000038816 0.000005826 9 1 0.000019624 -0.000019191 0.000072152 10 1 0.000025797 -0.000075394 -0.000003917 11 1 0.000021716 0.000007661 0.000031369 12 1 -0.000004372 0.000012078 0.000001542 13 8 0.000014485 0.000272441 -0.000147028 14 1 0.000055805 -0.000077598 0.000082107 15 1 0.000010487 -0.000000639 0.000071407 16 1 0.000005414 -0.000009369 0.000032169 17 1 -0.000003805 0.000014195 -0.000007201 18 1 0.000007491 0.000006726 0.000006437 19 1 0.000006708 -0.000002890 0.000014327 20 1 -0.000007568 -0.000004500 0.000001810 21 1 -0.000004812 -0.000026422 0.000001822 22 1 0.000011253 0.000008806 -0.000013994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276286 RMS 0.000083881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230957 RMS 0.000042809 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= -3.71D-06 DEPred=-2.86D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-02 DXNew= 8.4853D-01 1.0248D-01 Trust test= 1.30D+00 RLast= 3.42D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00223 0.00393 0.00493 0.00555 0.00638 Eigenvalues --- 0.01920 0.01973 0.03602 0.03721 0.04097 Eigenvalues --- 0.04311 0.04609 0.04799 0.04853 0.05001 Eigenvalues --- 0.05401 0.05494 0.05602 0.05651 0.06001 Eigenvalues --- 0.06399 0.07516 0.08096 0.08121 0.08262 Eigenvalues --- 0.08342 0.08836 0.09963 0.12067 0.13447 Eigenvalues --- 0.15621 0.15959 0.16011 0.16081 0.16788 Eigenvalues --- 0.17501 0.19232 0.20878 0.27365 0.27933 Eigenvalues --- 0.28330 0.29139 0.29438 0.29496 0.31337 Eigenvalues --- 0.33734 0.33901 0.33995 0.34080 0.34103 Eigenvalues --- 0.34162 0.34256 0.34290 0.34362 0.34383 Eigenvalues --- 0.34456 0.34621 0.34885 0.41030 0.54797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.34691847D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.19812 -2.00000 0.86289 -0.05186 -0.00915 Iteration 1 RMS(Cart)= 0.00364649 RMS(Int)= 0.00004371 Iteration 2 RMS(Cart)= 0.00004378 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89360 -0.00003 0.00004 -0.00012 -0.00008 2.89353 R2 2.90856 0.00000 -0.00020 0.00009 -0.00011 2.90845 R3 2.07407 0.00002 0.00001 0.00002 0.00003 2.07410 R4 2.06773 -0.00001 -0.00003 0.00005 0.00002 2.06775 R5 2.89472 -0.00004 -0.00003 -0.00006 -0.00009 2.89463 R6 2.07197 -0.00000 0.00007 -0.00007 0.00001 2.07197 R7 2.06718 0.00001 -0.00003 0.00005 0.00002 2.06720 R8 2.89480 0.00005 0.00003 0.00020 0.00023 2.89503 R9 2.07188 -0.00001 0.00006 -0.00006 0.00001 2.07189 R10 2.06629 0.00001 0.00001 0.00001 0.00002 2.06631 R11 2.88143 -0.00008 -0.00012 -0.00024 -0.00036 2.88107 R12 2.07153 0.00001 -0.00003 0.00008 0.00005 2.07158 R13 2.06629 0.00002 0.00010 -0.00004 0.00006 2.06635 R14 2.90408 0.00023 0.00078 0.00004 0.00082 2.90490 R15 2.07842 -0.00001 -0.00012 -0.00011 -0.00023 2.07819 R16 2.72094 0.00021 0.00042 0.00022 0.00064 2.72158 R17 2.89407 0.00008 0.00043 -0.00032 0.00011 2.89419 R18 2.07488 0.00001 -0.00003 0.00003 0.00000 2.07488 R19 2.06851 0.00002 0.00002 0.00009 0.00011 2.06862 R20 2.06513 -0.00004 -0.00004 -0.00002 -0.00005 2.06508 R21 2.06573 -0.00005 -0.00011 -0.00019 -0.00030 2.06543 R22 1.82183 -0.00007 -0.00004 -0.00012 -0.00015 1.82168 A1 1.96549 -0.00001 0.00004 -0.00015 -0.00010 1.96538 A2 1.90815 0.00001 0.00008 -0.00012 -0.00004 1.90811 A3 1.92545 -0.00001 0.00017 -0.00018 -0.00001 1.92544 A4 1.90100 0.00001 0.00016 0.00006 0.00022 1.90122 A5 1.90457 0.00000 -0.00047 0.00045 -0.00002 1.90455 A6 1.85581 -0.00000 0.00002 -0.00007 -0.00004 1.85577 A7 1.93993 0.00000 -0.00006 -0.00006 -0.00012 1.93981 A8 1.90776 0.00001 0.00008 -0.00003 0.00006 1.90781 A9 1.92115 0.00000 0.00016 0.00006 0.00022 1.92138 A10 1.90756 -0.00004 0.00007 -0.00022 -0.00015 1.90741 A11 1.92459 0.00002 -0.00020 0.00021 0.00000 1.92459 A12 1.86107 -0.00000 -0.00006 0.00005 -0.00001 1.86106 A13 1.94012 0.00004 0.00019 0.00040 0.00059 1.94071 A14 1.90742 0.00000 0.00017 -0.00034 -0.00017 1.90726 A15 1.92919 -0.00002 0.00012 -0.00009 0.00003 1.92922 A16 1.90985 -0.00002 -0.00033 0.00002 -0.00031 1.90954 A17 1.91622 -0.00002 -0.00014 0.00002 -0.00012 1.91610 A18 1.85920 0.00001 -0.00003 -0.00004 -0.00007 1.85914 A19 1.95257 0.00001 0.00003 0.00002 0.00005 1.95262 A20 1.91599 -0.00004 -0.00012 0.00011 -0.00001 1.91598 A21 1.93264 -0.00001 -0.00059 0.00021 -0.00038 1.93226 A22 1.88927 0.00007 0.00067 -0.00006 0.00061 1.88988 A23 1.90333 -0.00002 0.00028 -0.00030 -0.00002 1.90331 A24 1.86759 -0.00001 -0.00026 0.00001 -0.00025 1.86734 A25 1.95564 -0.00009 -0.00073 -0.00015 -0.00088 1.95476 A26 1.89959 0.00000 0.00026 -0.00003 0.00023 1.89982 A27 1.86007 0.00007 0.00046 0.00018 0.00064 1.86071 A28 1.89039 0.00004 0.00043 0.00013 0.00056 1.89095 A29 1.96143 -0.00001 -0.00017 -0.00050 -0.00067 1.96075 A30 1.89518 -0.00001 -0.00023 0.00040 0.00017 1.89535 A31 1.91645 0.00003 -0.00008 0.00042 0.00034 1.91679 A32 1.93794 -0.00011 -0.00048 0.00031 -0.00017 1.93777 A33 1.88686 0.00004 0.00016 0.00003 0.00019 1.88705 A34 1.96222 0.00007 0.00071 -0.00045 0.00027 1.96248 A35 1.86500 -0.00005 -0.00055 -0.00018 -0.00073 1.86427 A36 1.89226 0.00002 0.00022 -0.00015 0.00007 1.89233 A37 1.93776 -0.00002 -0.00034 0.00005 -0.00029 1.93748 A38 1.93076 -0.00010 -0.00061 0.00005 -0.00056 1.93021 A39 1.96030 0.00007 0.00073 -0.00082 -0.00009 1.96021 A40 1.87904 0.00003 -0.00017 -0.00009 -0.00026 1.87877 A41 1.88630 -0.00001 -0.00003 0.00017 0.00014 1.88644 A42 1.86624 0.00004 0.00043 0.00068 0.00111 1.86735 A43 1.89852 -0.00007 -0.00029 -0.00020 -0.00050 1.89802 D1 -0.96277 0.00003 0.00031 0.00034 0.00064 -0.96213 D2 1.14430 -0.00000 0.00042 0.00000 0.00042 1.14472 D3 -3.10031 0.00000 0.00049 0.00008 0.00057 -3.09974 D4 1.15293 0.00004 0.00059 0.00023 0.00083 1.15375 D5 -3.02319 0.00000 0.00070 -0.00010 0.00060 -3.02258 D6 -0.98461 0.00001 0.00078 -0.00003 0.00075 -0.98386 D7 -3.09535 0.00004 0.00077 -0.00002 0.00074 -3.09461 D8 -0.98828 0.00000 0.00087 -0.00035 0.00052 -0.98776 D9 1.05030 0.00001 0.00095 -0.00028 0.00067 1.05097 D10 0.95578 0.00000 0.00057 0.00001 0.00058 0.95636 D11 3.13665 0.00004 0.00109 -0.00004 0.00105 3.13770 D12 -1.07289 0.00002 0.00118 -0.00003 0.00116 -1.07173 D13 -1.16399 -0.00001 0.00033 0.00021 0.00054 -1.16345 D14 1.01688 0.00003 0.00086 0.00016 0.00101 1.01790 D15 3.09053 0.00001 0.00094 0.00018 0.00112 3.09165 D16 3.10010 -0.00001 0.00047 0.00001 0.00048 3.10058 D17 -1.00222 0.00003 0.00100 -0.00004 0.00096 -1.00126 D18 1.07143 0.00001 0.00108 -0.00002 0.00106 1.07250 D19 0.94477 -0.00001 -0.00051 -0.00023 -0.00074 0.94403 D20 -1.16507 -0.00001 -0.00034 -0.00028 -0.00062 -1.16569 D21 3.07735 -0.00002 -0.00048 0.00002 -0.00046 3.07689 D22 -1.16242 -0.00000 -0.00063 -0.00001 -0.00064 -1.16306 D23 3.01093 -0.00000 -0.00045 -0.00006 -0.00051 3.01041 D24 0.97016 -0.00001 -0.00059 0.00024 -0.00036 0.96980 D25 3.08032 0.00001 -0.00049 -0.00005 -0.00054 3.07978 D26 0.97048 0.00001 -0.00031 -0.00011 -0.00042 0.97007 D27 -1.07029 0.00000 -0.00045 0.00019 -0.00026 -1.07055 D28 -0.95487 -0.00005 -0.00031 0.00026 -0.00005 -0.95492 D29 1.14290 0.00001 0.00047 0.00027 0.00075 1.14364 D30 -3.08200 -0.00003 -0.00028 0.00049 0.00021 -3.08180 D31 1.15353 -0.00003 -0.00019 0.00011 -0.00008 1.15345 D32 -3.03188 0.00003 0.00059 0.00012 0.00071 -3.03117 D33 -0.97359 -0.00001 -0.00016 0.00033 0.00017 -0.97342 D34 -3.09496 -0.00005 -0.00050 0.00009 -0.00041 -3.09537 D35 -0.99719 0.00002 0.00029 0.00010 0.00039 -0.99680 D36 1.06110 -0.00002 -0.00047 0.00031 -0.00015 1.06094 D37 0.96941 -0.00000 0.00071 -0.00049 0.00022 0.96963 D38 -1.12077 0.00001 0.00046 -0.00054 -0.00008 -1.12085 D39 3.12159 -0.00002 0.00035 -0.00108 -0.00073 3.12086 D40 -1.14391 -0.00000 0.00039 -0.00060 -0.00021 -1.14411 D41 3.04909 0.00000 0.00014 -0.00065 -0.00051 3.04859 D42 1.00827 -0.00002 0.00003 -0.00119 -0.00116 1.00711 D43 3.11328 -0.00002 0.00018 -0.00042 -0.00023 3.11304 D44 1.02309 -0.00001 -0.00007 -0.00047 -0.00053 1.02256 D45 -1.01773 -0.00003 -0.00017 -0.00101 -0.00119 -1.01891 D46 -0.95325 -0.00002 -0.00091 0.00007 -0.00084 -0.95409 D47 -3.12008 0.00005 -0.00074 -0.00033 -0.00107 -3.12114 D48 1.08915 0.00002 -0.00107 0.00022 -0.00085 1.08830 D49 1.14231 -0.00005 -0.00075 0.00002 -0.00073 1.14158 D50 -1.02452 0.00002 -0.00058 -0.00037 -0.00096 -1.02547 D51 -3.09848 -0.00001 -0.00092 0.00018 -0.00074 -3.09922 D52 -3.04723 -0.00005 -0.00086 0.00029 -0.00057 -3.04780 D53 1.06913 0.00002 -0.00069 -0.00010 -0.00079 1.06834 D54 -1.00483 -0.00001 -0.00102 0.00045 -0.00057 -1.00540 D55 3.01900 -0.00002 -0.00356 -0.02036 -0.02391 2.99509 D56 -1.11561 -0.00009 -0.00426 -0.02073 -0.02499 -1.14061 D57 0.97525 -0.00006 -0.00399 -0.02062 -0.02460 0.95065 D58 -1.12046 0.00003 0.00497 -0.00078 0.00419 -1.11627 D59 0.96466 -0.00001 0.00414 -0.00083 0.00331 0.96797 D60 3.04845 0.00001 0.00474 -0.00047 0.00428 3.05272 D61 1.03442 0.00004 0.00503 -0.00033 0.00471 1.03912 D62 3.11954 -0.00000 0.00420 -0.00038 0.00383 3.12336 D63 -1.07986 0.00002 0.00481 -0.00002 0.00479 -1.07507 D64 3.09233 0.00004 0.00492 -0.00091 0.00402 3.09634 D65 -1.10574 -0.00001 0.00409 -0.00096 0.00313 -1.10260 D66 0.97805 0.00002 0.00470 -0.00060 0.00410 0.98215 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.030259 0.001800 NO RMS Displacement 0.003646 0.001200 NO Predicted change in Energy=-1.625507D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008378 -0.013259 -0.002138 2 6 0 -0.001649 -0.002481 1.528998 3 6 0 1.429376 0.012889 2.075129 4 6 0 2.236218 1.172172 1.481802 5 6 0 2.222381 1.152319 -0.042603 6 6 0 0.791973 1.154690 -0.605563 7 6 0 0.765945 1.105892 -2.136101 8 1 0 1.264635 0.205414 -2.508587 9 1 0 -0.263400 1.090178 -2.502705 10 1 0 1.252458 1.974422 -2.587280 11 1 0 0.324187 2.093279 -0.280319 12 1 0 2.729815 0.240876 -0.390725 13 8 0 2.983273 2.295666 -0.476160 14 1 0 3.107016 2.241662 -1.430649 15 1 0 1.815037 2.127106 1.817115 16 1 0 3.272340 1.140167 1.829788 17 1 0 1.920661 -0.936072 1.829780 18 1 0 1.422831 0.086690 3.166058 19 1 0 -0.535711 0.885390 1.887669 20 1 0 -0.544628 -0.870929 1.913207 21 1 0 0.417175 -0.959335 -0.360605 22 1 0 -1.035375 0.024021 -0.377869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531188 0.000000 3 C 2.526432 1.531773 0.000000 4 C 2.940330 2.527862 1.531982 0.000000 5 C 2.517240 2.958007 2.532182 1.524597 0.000000 6 C 1.539087 2.554453 2.982633 2.538355 1.537205 7 C 2.530983 3.905207 4.401052 3.905806 2.550705 8 H 2.819693 4.236601 4.590714 4.219218 2.809801 9 H 2.745077 4.185337 4.998260 4.704372 3.497867 10 H 3.496219 4.735470 5.061321 4.262490 2.844641 11 H 2.150694 2.787832 3.331306 2.758509 2.131914 12 H 2.777280 3.347455 2.797062 2.148792 1.099730 13 O 3.808649 4.267540 3.759620 2.377803 1.440198 14 H 4.102560 4.843500 4.480221 3.222494 1.973808 15 H 3.348983 2.813983 2.164536 1.096232 2.138852 16 H 3.930580 3.480678 2.174273 1.093466 2.146721 17 H 2.815795 2.158087 1.096396 2.159944 2.821034 18 H 3.477903 2.171879 1.093442 2.162542 3.474241 19 H 2.158013 1.096441 2.158232 2.816126 3.377022 20 H 2.166035 1.093913 2.168881 3.477568 3.946526 21 H 1.097567 2.159070 2.811151 3.353611 2.796244 22 H 1.094205 2.169200 3.477401 3.934456 3.463875 6 7 8 9 10 6 C 0.000000 7 C 1.531537 0.000000 8 H 2.178539 1.094669 0.000000 9 H 2.171894 1.092793 1.765711 0.000000 10 H 2.193447 1.092978 1.770799 1.756948 0.000000 11 H 1.097979 2.148025 3.068168 2.508081 2.489555 12 H 2.153240 2.766112 2.575529 3.760467 3.164272 13 O 2.473938 3.014550 3.384321 4.012602 2.748772 14 H 2.687322 2.695970 2.950021 3.719533 2.201953 15 H 2.803859 4.215613 4.765243 4.904688 4.442803 16 H 3.476114 4.691639 4.870949 5.592357 4.928123 17 H 3.402370 4.607733 4.533739 5.257970 5.331782 18 H 3.970357 5.439041 5.678091 5.998770 6.057512 19 H 2.837512 4.234815 4.799030 4.403576 4.940518 20 H 3.497691 4.692795 4.897368 4.839971 5.619602 21 H 2.160920 2.745758 2.586243 3.041756 3.776600 22 H 2.160892 2.739813 3.140527 2.499513 3.730917 11 12 13 14 15 11 H 0.000000 12 H 3.038195 0.000000 13 O 2.673959 2.072125 0.000000 14 H 3.014866 2.286234 0.963991 0.000000 15 H 2.573521 3.044542 2.579204 3.497185 0.000000 16 H 3.748677 2.456367 2.595407 3.445443 1.760096 17 H 4.022215 2.640186 4.109822 4.704873 3.065024 18 H 4.136536 3.792451 4.536552 5.348841 2.477251 19 H 2.626518 4.033626 4.467641 5.110790 2.659484 20 H 3.788525 4.155261 5.308718 5.848428 3.816473 21 H 3.055084 2.605709 4.146474 4.315857 4.027729 22 H 2.477851 3.771451 4.617311 4.815151 4.167225 16 17 18 19 20 16 H 0.000000 17 H 2.477459 0.000000 18 H 2.513188 1.754855 0.000000 19 H 3.817003 3.058568 2.471454 0.000000 20 H 4.315172 2.467561 2.521421 1.756527 0.000000 21 H 4.166257 2.656841 3.813511 3.060349 2.470446 22 H 4.967488 3.812302 4.313481 2.474729 2.508146 21 22 21 H 0.000000 22 H 1.754191 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 0.513897 1.501505 0.117139 2 6 0 1.851880 0.868740 -0.275225 3 6 0 1.978609 -0.549859 0.288552 4 6 0 0.783320 -1.416873 -0.119537 5 6 0 -0.543283 -0.777511 0.275099 6 6 0 -0.692268 0.640733 -0.298822 7 6 0 -2.009340 1.303649 0.115266 8 1 0 -2.084792 1.379952 1.204662 9 1 0 -2.075545 2.315138 -0.293029 10 1 0 -2.882143 0.754942 -0.247689 11 1 0 -0.681517 0.543571 -1.392441 12 1 0 -0.594932 -0.714262 1.371793 13 8 0 -1.580615 -1.665306 -0.183085 14 1 0 -2.426112 -1.359454 0.164576 15 1 0 0.784874 -1.563070 -1.205976 16 1 0 0.851267 -2.408426 0.336394 17 1 0 2.036593 -0.500849 1.382317 18 1 0 2.907330 -1.016205 -0.051469 19 1 0 1.928977 0.832242 -1.368343 20 1 0 2.679527 1.491647 0.076388 21 1 0 0.487298 1.650147 1.204269 22 1 0 0.417206 2.494768 -0.331599 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6654634 1.9175712 1.2078158 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 412.7907796863 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= 1.23D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/557303/Gau-3024.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000024 0.000010 0.000553 Ang= -0.06 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= 6571200. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1458 174. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 1248 355. Error on total polarization charges = 0.01517 SCF Done: E(RB3LYP) = -350.525967910 A.U. after 8 cycles NFock= 8 Conv=0.45D-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 0.000006633 -0.000016547 -0.000007896 2 6 -0.000004079 0.000002444 -0.000006760 3 6 -0.000038977 -0.000015319 0.000014658 4 6 -0.000022398 0.000014285 -0.000070993 5 6 0.000040120 -0.000065506 0.000110116 6 6 -0.000021199 0.000020739 -0.000016835 7 6 -0.000023249 0.000008971 -0.000034833 8 1 0.000003103 -0.000005504 0.000004652 9 1 0.000012513 0.000007552 0.000014252 10 1 0.000018722 -0.000022338 -0.000011536 11 1 0.000002997 -0.000000531 0.000010908 12 1 0.000009536 0.000016566 -0.000003577 13 8 0.000012770 0.000066038 -0.000052882 14 1 0.000007680 -0.000009188 0.000018976 15 1 -0.000006294 -0.000000285 0.000022236 16 1 -0.000010083 -0.000008175 0.000030415 17 1 0.000002478 0.000008559 -0.000001906 18 1 0.000003131 0.000006422 0.000003584 19 1 -0.000006899 -0.000003689 0.000002349 20 1 -0.000000666 -0.000002217 -0.000003879 21 1 0.000006327 -0.000005184 -0.000007785 22 1 0.000007833 0.000002907 -0.000013265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110116 RMS 0.000024989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064552 RMS 0.000013298 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= -3.02D-06 DEPred=-1.63D-06 R= 1.86D+00 TightC=F SS= 1.41D+00 RLast= 4.45D-02 DXNew= 8.4853D-01 1.3362D-01 Trust test= 1.86D+00 RLast= 4.45D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00357 0.00490 0.00553 0.00638 Eigenvalues --- 0.01928 0.01936 0.03602 0.03718 0.04096 Eigenvalues --- 0.04295 0.04614 0.04790 0.04851 0.05006 Eigenvalues --- 0.05403 0.05462 0.05545 0.05609 0.06003 Eigenvalues --- 0.06401 0.07507 0.08072 0.08126 0.08146 Eigenvalues --- 0.08356 0.08650 0.09988 0.12064 0.13443 Eigenvalues --- 0.14070 0.15849 0.15990 0.16022 0.16241 Eigenvalues --- 0.17600 0.19155 0.20715 0.27370 0.27850 Eigenvalues --- 0.28102 0.29003 0.29376 0.29484 0.30546 Eigenvalues --- 0.33732 0.33901 0.33998 0.34081 0.34103 Eigenvalues --- 0.34152 0.34231 0.34300 0.34360 0.34381 Eigenvalues --- 0.34450 0.34619 0.34799 0.39888 0.54768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-4.50916078D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.50384 -0.94964 0.44580 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00120641 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89353 0.00000 -0.00006 0.00007 0.00001 2.89354 R2 2.90845 0.00000 0.00000 0.00000 0.00000 2.90846 R3 2.07410 0.00001 -0.00001 0.00003 0.00002 2.07412 R4 2.06775 -0.00000 0.00002 -0.00002 -0.00000 2.06775 R5 2.89463 -0.00001 -0.00007 0.00001 -0.00006 2.89457 R6 2.07197 0.00000 -0.00001 0.00001 0.00000 2.07198 R7 2.06720 -0.00000 0.00001 -0.00001 -0.00000 2.06719 R8 2.89503 0.00001 0.00018 -0.00010 0.00008 2.89511 R9 2.07189 -0.00000 0.00000 -0.00001 -0.00000 2.07188 R10 2.06631 0.00000 0.00000 0.00001 0.00001 2.06632 R11 2.88107 -0.00001 -0.00027 0.00013 -0.00013 2.88094 R12 2.07158 0.00000 0.00000 0.00002 0.00002 2.07160 R13 2.06635 0.00000 0.00006 -0.00004 0.00002 2.06637 R14 2.90490 0.00005 0.00037 -0.00010 0.00027 2.90517 R15 2.07819 -0.00001 -0.00010 0.00003 -0.00007 2.07811 R16 2.72158 0.00006 0.00029 -0.00002 0.00027 2.72185 R17 2.89419 0.00002 0.00003 0.00003 0.00007 2.89425 R18 2.07488 0.00000 -0.00001 0.00002 0.00000 2.07488 R19 2.06862 -0.00000 0.00002 -0.00002 0.00000 2.06863 R20 2.06508 -0.00001 -0.00003 -0.00000 -0.00004 2.06504 R21 2.06543 -0.00001 -0.00011 0.00005 -0.00006 2.06537 R22 1.82168 -0.00001 -0.00004 0.00001 -0.00004 1.82164 A1 1.96538 0.00000 0.00005 0.00004 0.00009 1.96547 A2 1.90811 0.00001 -0.00004 0.00007 0.00003 1.90814 A3 1.92544 -0.00000 0.00001 0.00004 0.00006 1.92549 A4 1.90122 -0.00001 -0.00001 -0.00007 -0.00007 1.90115 A5 1.90455 -0.00000 -0.00001 -0.00008 -0.00009 1.90446 A6 1.85577 0.00000 -0.00001 -0.00001 -0.00002 1.85575 A7 1.93981 0.00000 -0.00011 0.00002 -0.00008 1.93973 A8 1.90781 0.00000 0.00006 0.00007 0.00013 1.90794 A9 1.92138 0.00000 0.00009 -0.00006 0.00002 1.92140 A10 1.90741 -0.00001 -0.00004 0.00007 0.00002 1.90744 A11 1.92459 -0.00000 0.00002 -0.00009 -0.00007 1.92452 A12 1.86106 -0.00000 -0.00000 -0.00001 -0.00001 1.86105 A13 1.94071 0.00000 0.00025 -0.00015 0.00010 1.94081 A14 1.90726 0.00001 -0.00004 0.00007 0.00003 1.90729 A15 1.92922 0.00000 0.00005 0.00011 0.00016 1.92938 A16 1.90954 -0.00001 -0.00013 -0.00006 -0.00019 1.90935 A17 1.91610 -0.00000 -0.00012 -0.00000 -0.00012 1.91598 A18 1.85914 0.00000 -0.00002 0.00003 0.00002 1.85915 A19 1.95262 0.00001 0.00000 0.00006 0.00007 1.95269 A20 1.91598 -0.00001 -0.00000 -0.00010 -0.00011 1.91588 A21 1.93226 -0.00001 -0.00027 -0.00008 -0.00035 1.93191 A22 1.88988 0.00002 0.00025 -0.00001 0.00024 1.89012 A23 1.90331 0.00001 0.00015 0.00009 0.00025 1.90356 A24 1.86734 -0.00000 -0.00013 0.00003 -0.00010 1.86724 A25 1.95476 -0.00002 -0.00052 0.00024 -0.00028 1.95449 A26 1.89982 -0.00000 0.00014 0.00008 0.00022 1.90004 A27 1.86071 0.00004 0.00031 -0.00002 0.00029 1.86100 A28 1.89095 0.00001 0.00032 -0.00007 0.00025 1.89120 A29 1.96075 -0.00003 -0.00026 -0.00008 -0.00033 1.96042 A30 1.89535 -0.00001 0.00003 -0.00016 -0.00013 1.89522 A31 1.91679 -0.00000 0.00012 -0.00006 0.00006 1.91686 A32 1.93777 -0.00004 -0.00038 0.00003 -0.00035 1.93742 A33 1.88705 0.00002 0.00013 -0.00007 0.00007 1.88712 A34 1.96248 0.00004 0.00037 0.00006 0.00043 1.96292 A35 1.86427 -0.00002 -0.00034 0.00000 -0.00033 1.86394 A36 1.89233 0.00000 0.00009 0.00002 0.00011 1.89244 A37 1.93748 -0.00001 -0.00019 0.00006 -0.00013 1.93735 A38 1.93021 -0.00003 -0.00044 0.00017 -0.00028 1.92993 A39 1.96021 0.00003 0.00030 -0.00005 0.00026 1.96046 A40 1.87877 0.00001 0.00001 0.00002 0.00004 1.87881 A41 1.88644 -0.00001 -0.00000 -0.00006 -0.00006 1.88638 A42 1.86735 0.00000 0.00033 -0.00015 0.00018 1.86753 A43 1.89802 -0.00001 -0.00029 0.00015 -0.00014 1.89788 D1 -0.96213 0.00001 0.00044 -0.00023 0.00020 -0.96192 D2 1.14472 0.00000 0.00035 -0.00009 0.00026 1.14499 D3 -3.09974 0.00000 0.00043 -0.00010 0.00033 -3.09940 D4 1.15375 0.00000 0.00044 -0.00025 0.00019 1.15394 D5 -3.02258 -0.00000 0.00036 -0.00010 0.00025 -3.02233 D6 -0.98386 0.00000 0.00043 -0.00011 0.00032 -0.98354 D7 -3.09461 0.00001 0.00041 -0.00019 0.00022 -3.09439 D8 -0.98776 0.00000 0.00033 -0.00005 0.00028 -0.98748 D9 1.05097 0.00000 0.00040 -0.00005 0.00035 1.05132 D10 0.95636 -0.00000 0.00024 -0.00020 0.00004 0.95640 D11 3.13770 0.00002 0.00053 -0.00013 0.00040 3.13810 D12 -1.07173 0.00001 0.00050 -0.00013 0.00037 -1.07136 D13 -1.16345 -0.00001 0.00026 -0.00026 0.00000 -1.16345 D14 1.01790 0.00001 0.00055 -0.00020 0.00035 1.01825 D15 3.09165 0.00000 0.00052 -0.00020 0.00033 3.09198 D16 3.10058 -0.00001 0.00028 -0.00017 0.00011 3.10069 D17 -1.00126 0.00002 0.00057 -0.00011 0.00046 -1.00080 D18 1.07250 0.00001 0.00054 -0.00011 0.00044 1.07293 D19 0.94403 -0.00000 -0.00040 0.00023 -0.00017 0.94385 D20 -1.16569 0.00000 -0.00037 0.00035 -0.00002 -1.16571 D21 3.07689 -0.00001 -0.00035 0.00020 -0.00015 3.07674 D22 -1.16306 -0.00000 -0.00038 0.00009 -0.00029 -1.16335 D23 3.01041 0.00000 -0.00035 0.00021 -0.00014 3.01027 D24 0.96980 -0.00001 -0.00033 0.00006 -0.00027 0.96953 D25 3.07978 0.00000 -0.00036 0.00011 -0.00025 3.07953 D26 0.97007 0.00001 -0.00033 0.00023 -0.00010 0.96997 D27 -1.07055 -0.00000 -0.00031 0.00008 -0.00023 -1.07077 D28 -0.95492 -0.00001 -0.00024 0.00006 -0.00018 -0.95511 D29 1.14364 0.00000 0.00007 0.00003 0.00010 1.14374 D30 -3.08180 -0.00001 -0.00025 -0.00005 -0.00030 -3.08210 D31 1.15345 -0.00001 -0.00023 0.00002 -0.00021 1.15324 D32 -3.03117 0.00001 0.00009 -0.00002 0.00007 -3.03110 D33 -0.97342 -0.00001 -0.00024 -0.00009 -0.00033 -0.97375 D34 -3.09537 -0.00001 -0.00039 0.00002 -0.00037 -3.09574 D35 -0.99680 0.00000 -0.00008 -0.00001 -0.00009 -0.99689 D36 1.06094 -0.00001 -0.00040 -0.00009 -0.00049 1.06046 D37 0.96963 0.00001 0.00038 -0.00023 0.00015 0.96978 D38 -1.12085 0.00000 0.00022 -0.00035 -0.00014 -1.12099 D39 3.12086 -0.00001 -0.00005 -0.00019 -0.00024 3.12062 D40 -1.14411 0.00001 0.00021 -0.00014 0.00007 -1.14404 D41 3.04859 0.00000 0.00005 -0.00026 -0.00021 3.04838 D42 1.00711 -0.00001 -0.00022 -0.00010 -0.00032 1.00679 D43 3.11304 -0.00000 0.00015 -0.00023 -0.00008 3.11297 D44 1.02256 -0.00001 -0.00002 -0.00034 -0.00036 1.02220 D45 -1.01891 -0.00002 -0.00028 -0.00018 -0.00047 -1.01938 D46 -0.95409 -0.00000 -0.00051 0.00040 -0.00011 -0.95420 D47 -3.12114 0.00002 -0.00037 0.00036 -0.00001 -3.12116 D48 1.08830 0.00001 -0.00048 0.00029 -0.00018 1.08812 D49 1.14158 -0.00000 -0.00045 0.00060 0.00016 1.14173 D50 -1.02547 0.00002 -0.00031 0.00056 0.00025 -1.02522 D51 -3.09922 0.00000 -0.00042 0.00050 0.00008 -3.09913 D52 -3.04780 -0.00002 -0.00036 0.00031 -0.00005 -3.04785 D53 1.06834 0.00000 -0.00022 0.00027 0.00005 1.06839 D54 -1.00540 -0.00001 -0.00033 0.00021 -0.00012 -1.00552 D55 2.99509 0.00000 -0.00360 -0.00008 -0.00369 2.99140 D56 -1.14061 -0.00001 -0.00420 0.00016 -0.00404 -1.14465 D57 0.95065 -0.00001 -0.00394 -0.00008 -0.00402 0.94662 D58 -1.11627 0.00001 0.00348 0.00007 0.00355 -1.11272 D59 0.96797 0.00000 0.00308 0.00024 0.00333 0.97130 D60 3.05272 0.00001 0.00341 0.00014 0.00354 3.05626 D61 1.03912 0.00001 0.00362 0.00006 0.00369 1.04281 D62 3.12336 0.00000 0.00323 0.00024 0.00347 3.12683 D63 -1.07507 0.00001 0.00355 0.00013 0.00368 -1.07139 D64 3.09634 0.00001 0.00349 0.00012 0.00361 3.09995 D65 -1.10260 0.00001 0.00309 0.00029 0.00339 -1.09922 D66 0.98215 0.00001 0.00341 0.00019 0.00360 0.98575 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007207 0.001800 NO RMS Displacement 0.001206 0.001200 NO Predicted change in Energy=-1.977411D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008125 -0.013468 -0.002278 2 6 0 -0.001606 -0.002900 1.528866 3 6 0 1.429354 0.013044 2.075059 4 6 0 2.235912 1.172624 1.481810 5 6 0 2.222522 1.152716 -0.042529 6 6 0 0.791985 1.154722 -0.605561 7 6 0 0.765327 1.105894 -2.136124 8 1 0 1.260821 0.203627 -2.508554 9 1 0 -0.264260 1.093490 -2.502118 10 1 0 1.254624 1.972581 -2.587760 11 1 0 0.324212 2.093218 -0.280021 12 1 0 2.730477 0.241627 -0.390692 13 8 0 2.982818 2.296543 -0.476341 14 1 0 3.109499 2.240531 -1.430311 15 1 0 1.814364 2.127371 1.817224 16 1 0 3.271864 1.140812 1.830358 17 1 0 1.921101 -0.935656 1.829638 18 1 0 1.422897 0.086842 3.165995 19 1 0 -0.536150 0.884608 1.887722 20 1 0 -0.544122 -0.871712 1.912906 21 1 0 0.417725 -0.959381 -0.360850 22 1 0 -1.035058 0.023621 -0.378200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531194 0.000000 3 C 2.526337 1.531740 0.000000 4 C 2.940244 2.527955 1.532027 0.000000 5 C 2.517417 2.958289 2.532221 1.524528 0.000000 6 C 1.539089 2.554536 2.982514 2.538181 1.537349 7 C 2.530711 3.905094 4.401058 3.905959 2.551225 8 H 2.817583 4.235225 4.590668 4.220517 2.811924 9 H 2.745935 4.185676 4.998624 4.704126 3.498166 10 H 3.496233 4.735742 5.060850 4.261955 2.843802 11 H 2.150748 2.787820 3.330896 2.757923 2.131789 12 H 2.777747 3.347950 2.797338 2.148863 1.099691 13 O 3.808757 4.267913 3.759955 2.378113 1.440342 14 H 4.103580 4.844448 4.480201 3.222426 1.973831 15 H 3.348917 2.814063 2.164506 1.096242 2.138978 16 H 3.930552 3.480600 2.174070 1.093477 2.146850 17 H 2.815716 2.158078 1.096393 2.159845 2.820843 18 H 3.477907 2.171970 1.093448 2.162497 3.474206 19 H 2.158113 1.096443 2.158223 2.816389 3.377576 20 H 2.166057 1.093912 2.168800 3.477606 3.946688 21 H 1.097576 2.159102 2.811167 3.353602 2.796349 22 H 1.094205 2.169246 3.477344 3.934348 3.464009 6 7 8 9 10 6 C 0.000000 7 C 1.531573 0.000000 8 H 2.178479 1.094671 0.000000 9 H 2.171711 1.092774 1.765721 0.000000 10 H 2.193637 1.092948 1.770737 1.757027 0.000000 11 H 1.097981 2.148141 3.068249 2.506685 2.491161 12 H 2.153523 2.766822 2.578114 3.761946 3.162508 13 O 2.473904 3.014928 3.387545 4.011810 2.747671 14 H 2.688877 2.698280 2.954521 3.721118 2.202736 15 H 2.803781 4.215786 4.766503 4.903703 4.443102 16 H 3.476160 4.692219 4.873270 5.592562 4.927562 17 H 3.402172 4.607711 4.533634 5.259024 5.330613 18 H 3.970271 5.439056 5.678064 5.998945 6.057229 19 H 2.837846 4.234873 4.797925 4.403209 4.941710 20 H 3.497755 4.692570 4.895250 4.840741 5.619740 21 H 2.160876 2.745502 2.583801 3.043749 3.775702 22 H 2.160827 2.739160 3.137176 2.499956 3.731387 11 12 13 14 15 11 H 0.000000 12 H 3.038215 0.000000 13 O 2.673587 2.072123 0.000000 14 H 3.017066 2.284750 0.963972 0.000000 15 H 2.572966 3.044698 2.579602 3.498094 0.000000 16 H 3.748256 2.456562 2.596175 3.444953 1.760050 17 H 4.021790 2.640255 4.109975 4.704010 3.064910 18 H 4.136143 3.792591 4.536821 5.348741 2.477132 19 H 2.626799 4.034284 4.468276 5.112595 2.659764 20 H 3.788633 4.155609 5.309016 5.849111 3.816557 21 H 3.055100 2.606171 4.146574 4.316112 4.027734 22 H 2.478001 3.771861 4.617265 4.816532 4.167116 16 17 18 19 20 16 H 0.000000 17 H 2.477151 0.000000 18 H 2.512659 1.754868 0.000000 19 H 3.817054 3.058565 2.471493 0.000000 20 H 4.314952 2.467458 2.521552 1.756519 0.000000 21 H 4.166330 2.656867 3.813606 3.060433 2.470385 22 H 4.967436 3.812301 4.313567 2.474795 2.508346 21 22 21 H 0.000000 22 H 1.754187 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 0.514003 1.501373 0.117216 2 6 0 1.852034 0.868661 -0.275089 3 6 0 1.978545 -0.550008 0.288472 4 6 0 0.783154 -1.416925 -0.119694 5 6 0 -0.543380 -0.777744 0.275199 6 6 0 -0.692196 0.640655 -0.298771 7 6 0 -2.009024 1.304319 0.115032 8 1 0 -2.082785 1.384185 1.204291 9 1 0 -2.075967 2.314424 -0.296502 10 1 0 -2.882226 0.754166 -0.244668 11 1 0 -0.681281 0.543149 -1.392360 12 1 0 -0.595209 -0.714793 1.371862 13 8 0 -1.581115 -1.665140 -0.183299 14 1 0 -2.425972 -1.361038 0.167388 15 1 0 0.784828 -1.563034 -1.206154 16 1 0 0.851526 -2.408541 0.336067 17 1 0 2.036372 -0.501209 1.382251 18 1 0 2.907176 -1.016582 -0.051503 19 1 0 1.929435 0.832371 -1.368194 20 1 0 2.679661 1.491402 0.076866 21 1 0 0.487306 1.649997 1.204355 22 1 0 0.417238 2.494639 -0.331498 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6651176 1.9175203 1.2077269 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 412.7789659950 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= 1.23D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/557303/Gau-3024.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000034 -0.000010 0.000062 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= 6580083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1468. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1466 157. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1467. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1471 176. Error on total polarization charges = 0.01517 SCF Done: E(RB3LYP) = -350.525968114 A.U. after 6 cycles NFock= 6 Conv=0.57D-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 -0.000004841 -0.000003403 0.000001522 2 6 -0.000003653 -0.000003822 -0.000003382 3 6 -0.000008506 -0.000004077 -0.000000453 4 6 0.000004604 0.000005180 -0.000000334 5 6 -0.000017348 -0.000004031 0.000002924 6 6 0.000023140 0.000006038 -0.000007701 7 6 0.000003759 -0.000010051 0.000013007 8 1 0.000010143 0.000001781 0.000001637 9 1 0.000008348 0.000001777 -0.000005825 10 1 0.000009893 0.000001807 -0.000003026 11 1 -0.000002994 -0.000001714 -0.000005134 12 1 0.000004876 0.000001138 0.000008246 13 8 0.000003873 0.000010598 0.000007853 14 1 0.000001755 -0.000000354 0.000008596 15 1 -0.000007439 0.000002525 -0.000002713 16 1 -0.000005140 0.000003622 0.000003798 17 1 -0.000005292 -0.000000964 0.000003311 18 1 -0.000008482 0.000002375 -0.000001616 19 1 -0.000005029 -0.000002387 -0.000007799 20 1 -0.000007430 -0.000002251 -0.000006929 21 1 0.000004196 0.000000210 0.000000069 22 1 0.000001566 -0.000003995 -0.000006052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023140 RMS 0.000006389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012274 RMS 0.000002638 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= -2.04D-07 DEPred=-1.98D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.28D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.00266 0.00489 0.00553 0.00639 Eigenvalues --- 0.01893 0.01947 0.03603 0.03725 0.04097 Eigenvalues --- 0.04268 0.04621 0.04794 0.04854 0.05012 Eigenvalues --- 0.05406 0.05463 0.05582 0.05612 0.06007 Eigenvalues --- 0.06405 0.07496 0.08018 0.08105 0.08164 Eigenvalues --- 0.08361 0.08581 0.10027 0.12063 0.13160 Eigenvalues --- 0.13800 0.15815 0.15976 0.16024 0.16216 Eigenvalues --- 0.17581 0.19095 0.20724 0.27362 0.27929 Eigenvalues --- 0.28161 0.28971 0.29391 0.29653 0.31258 Eigenvalues --- 0.33730 0.33901 0.34006 0.34085 0.34104 Eigenvalues --- 0.34162 0.34234 0.34301 0.34361 0.34383 Eigenvalues --- 0.34456 0.34706 0.34839 0.39806 0.54882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-3.65823059D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.09398 -0.10851 0.01452 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010569 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 2.89354 -0.00001 0.00000 -0.00003 -0.00002 2.89351 R2 2.90846 0.00001 0.00000 0.00003 0.00003 2.90849 R3 2.07412 -0.00000 0.00000 -0.00001 -0.00000 2.07411 R4 2.06775 0.00000 -0.00000 0.00000 0.00000 2.06775 R5 2.89457 0.00000 -0.00000 0.00000 -0.00000 2.89457 R6 2.07198 -0.00000 0.00000 -0.00001 -0.00001 2.07197 R7 2.06719 0.00000 -0.00000 0.00001 0.00001 2.06720 R8 2.89511 0.00001 0.00000 0.00003 0.00003 2.89514 R9 2.07188 0.00000 -0.00000 0.00000 0.00000 2.07189 R10 2.06632 -0.00000 0.00000 -0.00001 -0.00001 2.06631 R11 2.88094 -0.00001 -0.00001 -0.00004 -0.00004 2.88090 R12 2.07160 0.00000 0.00000 -0.00000 0.00000 2.07160 R13 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R14 2.90517 -0.00001 0.00001 -0.00005 -0.00003 2.90513 R15 2.07811 0.00000 -0.00000 0.00000 0.00000 2.07811 R16 2.72185 0.00000 0.00002 0.00000 0.00002 2.72187 R17 2.89425 -0.00001 0.00000 -0.00004 -0.00004 2.89421 R18 2.07488 0.00000 0.00000 0.00000 0.00000 2.07488 R19 2.06863 -0.00000 -0.00000 -0.00001 -0.00001 2.06862 R20 2.06504 0.00000 -0.00000 0.00000 0.00000 2.06504 R21 2.06537 0.00000 -0.00000 0.00001 0.00001 2.06538 R22 1.82164 -0.00000 -0.00000 -0.00000 -0.00000 1.82164 A1 1.96547 -0.00000 0.00001 0.00000 0.00001 1.96549 A2 1.90814 -0.00000 0.00000 -0.00003 -0.00003 1.90811 A3 1.92549 -0.00000 0.00001 -0.00000 0.00000 1.92550 A4 1.90115 0.00000 -0.00001 0.00000 -0.00001 1.90114 A5 1.90446 0.00000 -0.00001 0.00003 0.00002 1.90448 A6 1.85575 0.00000 -0.00000 0.00000 0.00000 1.85575 A7 1.93973 -0.00000 -0.00001 -0.00002 -0.00003 1.93970 A8 1.90794 -0.00000 0.00001 -0.00002 -0.00001 1.90793 A9 1.92140 -0.00000 -0.00000 -0.00001 -0.00001 1.92139 A10 1.90744 0.00000 0.00000 0.00000 0.00001 1.90744 A11 1.92452 0.00000 -0.00001 0.00004 0.00004 1.92456 A12 1.86105 -0.00000 -0.00000 0.00001 0.00000 1.86105 A13 1.94081 0.00000 0.00000 0.00001 0.00001 1.94081 A14 1.90729 -0.00000 0.00001 -0.00001 -0.00001 1.90728 A15 1.92938 0.00000 0.00001 -0.00001 -0.00000 1.92938 A16 1.90935 0.00000 -0.00001 0.00004 0.00003 1.90938 A17 1.91598 -0.00000 -0.00001 -0.00002 -0.00003 1.91595 A18 1.85915 0.00000 0.00000 -0.00000 0.00000 1.85916 A19 1.95269 -0.00000 0.00001 0.00000 0.00001 1.95270 A20 1.91588 0.00000 -0.00001 0.00002 0.00001 1.91589 A21 1.93191 0.00000 -0.00003 0.00005 0.00003 1.93194 A22 1.89012 -0.00000 0.00001 -0.00006 -0.00004 1.89008 A23 1.90356 -0.00000 0.00002 -0.00004 -0.00002 1.90354 A24 1.86724 0.00000 -0.00001 0.00002 0.00001 1.86725 A25 1.95449 0.00000 -0.00001 0.00003 0.00002 1.95451 A26 1.90004 -0.00000 0.00002 -0.00003 -0.00001 1.90002 A27 1.86100 -0.00000 0.00002 -0.00006 -0.00004 1.86095 A28 1.89120 0.00000 0.00002 0.00002 0.00004 1.89123 A29 1.96042 0.00000 -0.00002 0.00001 -0.00001 1.96041 A30 1.89522 0.00000 -0.00001 0.00003 0.00002 1.89523 A31 1.91686 0.00000 0.00000 0.00003 0.00003 1.91689 A32 1.93742 -0.00000 -0.00003 0.00001 -0.00002 1.93740 A33 1.88712 -0.00000 0.00000 -0.00001 -0.00001 1.88711 A34 1.96292 -0.00000 0.00004 -0.00004 -0.00000 1.96291 A35 1.86394 0.00000 -0.00002 0.00004 0.00002 1.86395 A36 1.89244 0.00000 0.00001 -0.00002 -0.00001 1.89243 A37 1.93735 -0.00000 -0.00001 0.00000 -0.00001 1.93734 A38 1.92993 0.00000 -0.00002 0.00002 0.00000 1.92993 A39 1.96046 0.00000 0.00003 -0.00001 0.00001 1.96048 A40 1.87881 0.00000 0.00001 0.00002 0.00003 1.87884 A41 1.88638 -0.00000 -0.00001 -0.00001 -0.00002 1.88636 A42 1.86753 -0.00000 0.00000 -0.00002 -0.00002 1.86751 A43 1.89788 -0.00001 -0.00001 -0.00002 -0.00003 1.89785 D1 -0.96192 0.00000 0.00001 -0.00001 0.00000 -0.96192 D2 1.14499 0.00000 0.00002 -0.00003 -0.00002 1.14497 D3 -3.09940 -0.00000 0.00002 -0.00004 -0.00002 -3.09942 D4 1.15394 0.00000 0.00001 -0.00003 -0.00002 1.15392 D5 -3.02233 -0.00000 0.00001 -0.00005 -0.00004 -3.02237 D6 -0.98354 -0.00000 0.00002 -0.00006 -0.00004 -0.98358 D7 -3.09439 -0.00000 0.00001 -0.00004 -0.00003 -3.09442 D8 -0.98748 -0.00000 0.00002 -0.00007 -0.00005 -0.98753 D9 1.05132 -0.00000 0.00002 -0.00008 -0.00006 1.05126 D10 0.95640 -0.00000 -0.00000 -0.00004 -0.00004 0.95636 D11 3.13810 -0.00000 0.00002 -0.00007 -0.00004 3.13805 D12 -1.07136 -0.00000 0.00002 -0.00009 -0.00007 -1.07143 D13 -1.16345 0.00000 -0.00001 -0.00000 -0.00001 -1.16345 D14 1.01825 0.00000 0.00002 -0.00003 -0.00001 1.01824 D15 3.09198 -0.00000 0.00001 -0.00005 -0.00004 3.09194 D16 3.10069 0.00000 0.00000 -0.00002 -0.00002 3.10067 D17 -1.00080 -0.00000 0.00003 -0.00005 -0.00002 -1.00082 D18 1.07293 -0.00000 0.00003 -0.00007 -0.00005 1.07288 D19 0.94385 0.00000 -0.00001 0.00003 0.00003 0.94388 D20 -1.16571 -0.00000 0.00001 -0.00001 -0.00000 -1.16571 D21 3.07674 -0.00000 -0.00001 0.00001 -0.00000 3.07674 D22 -1.16335 0.00000 -0.00002 0.00007 0.00006 -1.16330 D23 3.01027 0.00000 -0.00001 0.00003 0.00002 3.01030 D24 0.96953 0.00000 -0.00002 0.00005 0.00003 0.96956 D25 3.07953 -0.00000 -0.00002 0.00004 0.00003 3.07956 D26 0.96997 -0.00000 -0.00000 -0.00000 -0.00001 0.96996 D27 -1.07077 -0.00000 -0.00002 0.00001 -0.00000 -1.07078 D28 -0.95511 0.00000 -0.00002 0.00001 -0.00001 -0.95512 D29 1.14374 -0.00000 -0.00000 -0.00005 -0.00005 1.14369 D30 -3.08210 0.00000 -0.00003 0.00002 -0.00002 -3.08211 D31 1.15324 0.00000 -0.00002 0.00002 0.00000 1.15324 D32 -3.03110 -0.00000 -0.00000 -0.00004 -0.00004 -3.03114 D33 -0.97375 0.00000 -0.00003 0.00003 -0.00000 -0.97375 D34 -3.09574 0.00000 -0.00003 0.00003 0.00000 -3.09573 D35 -0.99689 -0.00000 -0.00001 -0.00002 -0.00004 -0.99693 D36 1.06046 0.00000 -0.00004 0.00004 -0.00000 1.06046 D37 0.96978 -0.00000 0.00001 -0.00006 -0.00005 0.96973 D38 -1.12099 -0.00000 -0.00001 -0.00009 -0.00010 -1.12109 D39 3.12062 -0.00000 -0.00001 -0.00008 -0.00009 3.12053 D40 -1.14404 -0.00000 0.00001 -0.00005 -0.00004 -1.14408 D41 3.04838 -0.00000 -0.00001 -0.00008 -0.00009 3.04829 D42 1.00679 -0.00000 -0.00001 -0.00007 -0.00008 1.00672 D43 3.11297 0.00000 -0.00000 -0.00002 -0.00002 3.11294 D44 1.02220 -0.00000 -0.00003 -0.00005 -0.00007 1.02213 D45 -1.01938 0.00000 -0.00003 -0.00003 -0.00006 -1.01944 D46 -0.95420 -0.00000 0.00000 0.00007 0.00008 -0.95413 D47 -3.12116 0.00000 0.00001 0.00008 0.00009 -3.12107 D48 1.08812 0.00000 -0.00000 0.00010 0.00009 1.08821 D49 1.14173 -0.00000 0.00003 0.00007 0.00009 1.14183 D50 -1.02522 -0.00000 0.00004 0.00007 0.00011 -1.02511 D51 -3.09913 -0.00000 0.00002 0.00009 0.00011 -3.09902 D52 -3.04785 0.00000 0.00000 0.00013 0.00013 -3.04772 D53 1.06839 0.00000 0.00002 0.00013 0.00014 1.06853 D54 -1.00552 0.00000 -0.00000 0.00015 0.00015 -1.00538 D55 2.99140 -0.00000 0.00000 -0.00002 -0.00002 2.99138 D56 -1.14465 -0.00000 -0.00002 -0.00002 -0.00004 -1.14469 D57 0.94662 0.00000 -0.00002 0.00003 0.00001 0.94663 D58 -1.11272 -0.00000 0.00027 -0.00002 0.00026 -1.11246 D59 0.97130 0.00000 0.00026 0.00002 0.00029 0.97159 D60 3.05626 -0.00000 0.00027 0.00000 0.00027 3.05654 D61 1.04281 -0.00000 0.00028 -0.00001 0.00027 1.04308 D62 3.12683 0.00000 0.00027 0.00003 0.00030 3.12714 D63 -1.07139 0.00000 0.00028 0.00001 0.00029 -1.07110 D64 3.09995 0.00000 0.00028 0.00000 0.00028 3.10023 D65 -1.09922 0.00000 0.00027 0.00004 0.00031 -1.09890 D66 0.98575 0.00000 0.00028 0.00002 0.00030 0.98605 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000514 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-3.728853D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5312 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5391 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0976 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5317 -DE/DX = 0.0 ! ! R6 R(2,19) 1.0964 -DE/DX = 0.0 ! ! R7 R(2,20) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,4) 1.532 -DE/DX = 0.0 ! ! R9 R(3,17) 1.0964 -DE/DX = 0.0 ! ! R10 R(3,18) 1.0934 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5245 -DE/DX = 0.0 ! ! R12 R(4,15) 1.0962 -DE/DX = 0.0 ! ! R13 R(4,16) 1.0935 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5373 -DE/DX = 0.0 ! ! R15 R(5,12) 1.0997 -DE/DX = 0.0 ! ! R16 R(5,13) 1.4403 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5316 -DE/DX = 0.0 ! ! R18 R(6,11) 1.098 -DE/DX = 0.0 ! ! R19 R(7,8) 1.0947 -DE/DX = 0.0 ! ! R20 R(7,9) 1.0928 -DE/DX = 0.0 ! ! R21 R(7,10) 1.0929 -DE/DX = 0.0 ! ! R22 R(13,14) 0.964 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.6133 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.3283 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.3227 -DE/DX = 0.0 ! ! A4 A(6,1,21) 108.9278 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.1175 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.3265 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1383 -DE/DX = 0.0 ! ! A8 A(1,2,19) 109.3168 -DE/DX = 0.0 ! ! A9 A(1,2,20) 110.0881 -DE/DX = 0.0 ! ! A10 A(3,2,19) 109.288 -DE/DX = 0.0 ! ! A11 A(3,2,20) 110.2668 -DE/DX = 0.0 ! ! A12 A(19,2,20) 106.6302 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.2 -DE/DX = 0.0 ! ! A14 A(2,3,17) 109.2796 -DE/DX = 0.0 ! ! A15 A(2,3,18) 110.5455 -DE/DX = 0.0 ! ! A16 A(4,3,17) 109.3979 -DE/DX = 0.0 ! ! A17 A(4,3,18) 109.7774 -DE/DX = 0.0 ! ! A18 A(17,3,18) 106.5217 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.8807 -DE/DX = 0.0 ! ! A20 A(3,4,15) 109.7716 -DE/DX = 0.0 ! ! A21 A(3,4,16) 110.6904 -DE/DX = 0.0 ! ! A22 A(5,4,15) 108.2959 -DE/DX = 0.0 ! ! A23 A(5,4,16) 109.0658 -DE/DX = 0.0 ! ! A24 A(15,4,16) 106.9848 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.9839 -DE/DX = 0.0 ! ! A26 A(4,5,12) 108.864 -DE/DX = 0.0 ! ! A27 A(4,5,13) 106.6272 -DE/DX = 0.0 ! ! A28 A(6,5,12) 108.3575 -DE/DX = 0.0 ! ! A29 A(6,5,13) 112.3238 -DE/DX = 0.0 ! ! A30 A(12,5,13) 108.588 -DE/DX = 0.0 ! ! A31 A(1,6,5) 109.8278 -DE/DX = 0.0 ! ! A32 A(1,6,7) 111.0062 -DE/DX = 0.0 ! ! A33 A(1,6,11) 108.1239 -DE/DX = 0.0 ! ! A34 A(5,6,7) 112.4669 -DE/DX = 0.0 ! ! A35 A(5,6,11) 106.7958 -DE/DX = 0.0 ! ! A36 A(7,6,11) 108.429 -DE/DX = 0.0 ! ! A37 A(6,7,8) 111.0017 -DE/DX = 0.0 ! ! A38 A(6,7,9) 110.5768 -DE/DX = 0.0 ! ! A39 A(6,7,10) 112.3264 -DE/DX = 0.0 ! ! A40 A(8,7,9) 107.6478 -DE/DX = 0.0 ! ! A41 A(8,7,10) 108.0817 -DE/DX = 0.0 ! ! A42 A(9,7,10) 107.0018 -DE/DX = 0.0 ! ! A43 A(5,13,14) 108.7408 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.1141 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 65.6029 -DE/DX = 0.0 ! ! D3 D(6,1,2,20) -177.5827 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 66.116 -DE/DX = 0.0 ! ! D5 D(21,1,2,19) -173.1669 -DE/DX = 0.0 ! ! D6 D(21,1,2,20) -56.3525 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -177.2954 -DE/DX = 0.0 ! ! D8 D(22,1,2,19) -56.5783 -DE/DX = 0.0 ! ! D9 D(22,1,2,20) 60.236 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.7977 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 179.7997 -DE/DX = 0.0 ! ! D12 D(2,1,6,11) -61.3844 -DE/DX = 0.0 ! ! D13 D(21,1,6,5) -66.6606 -DE/DX = 0.0 ! ! D14 D(21,1,6,7) 58.3415 -DE/DX = 0.0 ! ! D15 D(21,1,6,11) 177.1573 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 177.6565 -DE/DX = 0.0 ! ! D17 D(22,1,6,7) -57.3414 -DE/DX = 0.0 ! ! D18 D(22,1,6,11) 61.4744 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.0789 -DE/DX = 0.0 ! ! D20 D(1,2,3,17) -66.7901 -DE/DX = 0.0 ! ! D21 D(1,2,3,18) 176.284 -DE/DX = 0.0 ! ! D22 D(19,2,3,4) -66.6552 -DE/DX = 0.0 ! ! D23 D(19,2,3,17) 172.4759 -DE/DX = 0.0 ! ! D24 D(19,2,3,18) 55.55 -DE/DX = 0.0 ! ! D25 D(20,2,3,4) 176.444 -DE/DX = 0.0 ! ! D26 D(20,2,3,17) 55.5751 -DE/DX = 0.0 ! ! D27 D(20,2,3,18) -61.3508 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -54.7235 -DE/DX = 0.0 ! ! D29 D(2,3,4,15) 65.5315 -DE/DX = 0.0 ! ! D30 D(2,3,4,16) -176.5912 -DE/DX = 0.0 ! ! D31 D(17,3,4,5) 66.0759 -DE/DX = 0.0 ! ! D32 D(17,3,4,15) -173.6691 -DE/DX = 0.0 ! ! D33 D(17,3,4,16) -55.7918 -DE/DX = 0.0 ! ! D34 D(18,3,4,5) -177.3726 -DE/DX = 0.0 ! ! D35 D(18,3,4,15) -57.1176 -DE/DX = 0.0 ! ! D36 D(18,3,4,16) 60.7598 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 55.5642 -DE/DX = 0.0 ! ! D38 D(3,4,5,12) -64.2278 -DE/DX = 0.0 ! ! D39 D(3,4,5,13) 178.7981 -DE/DX = 0.0 ! ! D40 D(15,4,5,6) -65.5488 -DE/DX = 0.0 ! ! D41 D(15,4,5,12) 174.6592 -DE/DX = 0.0 ! ! D42 D(15,4,5,13) 57.6851 -DE/DX = 0.0 ! ! D43 D(16,4,5,6) 178.36 -DE/DX = 0.0 ! ! D44 D(16,4,5,12) 58.5679 -DE/DX = 0.0 ! ! D45 D(16,4,5,13) -58.4062 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -54.6718 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -178.829 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) 62.3445 -DE/DX = 0.0 ! ! D49 D(12,5,6,1) 65.4164 -DE/DX = 0.0 ! ! D50 D(12,5,6,7) -58.7408 -DE/DX = 0.0 ! ! D51 D(12,5,6,11) -177.5673 -DE/DX = 0.0 ! ! D52 D(13,5,6,1) -174.6287 -DE/DX = 0.0 ! ! D53 D(13,5,6,7) 61.2141 -DE/DX = 0.0 ! ! D54 D(13,5,6,11) -57.6123 -DE/DX = 0.0 ! ! D55 D(4,5,13,14) 171.3948 -DE/DX = 0.0 ! ! D56 D(6,5,13,14) -65.5835 -DE/DX = 0.0 ! ! D57 D(12,5,13,14) 54.2375 -DE/DX = 0.0 ! ! D58 D(1,6,7,8) -63.754 -DE/DX = 0.0 ! ! D59 D(1,6,7,9) 55.6516 -DE/DX = 0.0 ! ! D60 D(1,6,7,10) 175.1111 -DE/DX = 0.0 ! ! D61 D(5,6,7,8) 59.7487 -DE/DX = 0.0 ! ! D62 D(5,6,7,9) 179.1543 -DE/DX = 0.0 ! ! D63 D(5,6,7,10) -61.3862 -DE/DX = 0.0 ! ! D64 D(11,6,7,8) 177.614 -DE/DX = 0.0 ! ! D65 D(11,6,7,9) -62.9804 -DE/DX = 0.0 ! ! D66 D(11,6,7,10) 56.4791 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008125 -0.013468 -0.002278 2 6 0 -0.001606 -0.002900 1.528866 3 6 0 1.429354 0.013044 2.075059 4 6 0 2.235912 1.172624 1.481810 5 6 0 2.222522 1.152716 -0.042529 6 6 0 0.791985 1.154722 -0.605561 7 6 0 0.765327 1.105894 -2.136124 8 1 0 1.260821 0.203627 -2.508554 9 1 0 -0.264260 1.093490 -2.502118 10 1 0 1.254624 1.972581 -2.587760 11 1 0 0.324212 2.093218 -0.280021 12 1 0 2.730477 0.241627 -0.390692 13 8 0 2.982818 2.296543 -0.476341 14 1 0 3.109499 2.240531 -1.430311 15 1 0 1.814364 2.127371 1.817224 16 1 0 3.271864 1.140812 1.830358 17 1 0 1.921101 -0.935656 1.829638 18 1 0 1.422897 0.086842 3.165995 19 1 0 -0.536150 0.884608 1.887722 20 1 0 -0.544122 -0.871712 1.912906 21 1 0 0.417725 -0.959381 -0.360850 22 1 0 -1.035058 0.023621 -0.378200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531194 0.000000 3 C 2.526337 1.531740 0.000000 4 C 2.940244 2.527955 1.532027 0.000000 5 C 2.517417 2.958289 2.532221 1.524528 0.000000 6 C 1.539089 2.554536 2.982514 2.538181 1.537349 7 C 2.530711 3.905094 4.401058 3.905959 2.551225 8 H 2.817583 4.235225 4.590668 4.220517 2.811924 9 H 2.745935 4.185676 4.998624 4.704126 3.498166 10 H 3.496233 4.735742 5.060850 4.261955 2.843802 11 H 2.150748 2.787820 3.330896 2.757923 2.131789 12 H 2.777747 3.347950 2.797338 2.148863 1.099691 13 O 3.808757 4.267913 3.759955 2.378113 1.440342 14 H 4.103580 4.844448 4.480201 3.222426 1.973831 15 H 3.348917 2.814063 2.164506 1.096242 2.138978 16 H 3.930552 3.480600 2.174070 1.093477 2.146850 17 H 2.815716 2.158078 1.096393 2.159845 2.820843 18 H 3.477907 2.171970 1.093448 2.162497 3.474206 19 H 2.158113 1.096443 2.158223 2.816389 3.377576 20 H 2.166057 1.093912 2.168800 3.477606 3.946688 21 H 1.097576 2.159102 2.811167 3.353602 2.796349 22 H 1.094205 2.169246 3.477344 3.934348 3.464009 6 7 8 9 10 6 C 0.000000 7 C 1.531573 0.000000 8 H 2.178479 1.094671 0.000000 9 H 2.171711 1.092774 1.765721 0.000000 10 H 2.193637 1.092948 1.770737 1.757027 0.000000 11 H 1.097981 2.148141 3.068249 2.506685 2.491161 12 H 2.153523 2.766822 2.578114 3.761946 3.162508 13 O 2.473904 3.014928 3.387545 4.011810 2.747671 14 H 2.688877 2.698280 2.954521 3.721118 2.202736 15 H 2.803781 4.215786 4.766503 4.903703 4.443102 16 H 3.476160 4.692219 4.873270 5.592562 4.927562 17 H 3.402172 4.607711 4.533634 5.259024 5.330613 18 H 3.970271 5.439056 5.678064 5.998945 6.057229 19 H 2.837846 4.234873 4.797925 4.403209 4.941710 20 H 3.497755 4.692570 4.895250 4.840741 5.619740 21 H 2.160876 2.745502 2.583801 3.043749 3.775702 22 H 2.160827 2.739160 3.137176 2.499956 3.731387 11 12 13 14 15 11 H 0.000000 12 H 3.038215 0.000000 13 O 2.673587 2.072123 0.000000 14 H 3.017066 2.284750 0.963972 0.000000 15 H 2.572966 3.044698 2.579602 3.498094 0.000000 16 H 3.748256 2.456562 2.596175 3.444953 1.760050 17 H 4.021790 2.640255 4.109975 4.704010 3.064910 18 H 4.136143 3.792591 4.536821 5.348741 2.477132 19 H 2.626799 4.034284 4.468276 5.112595 2.659764 20 H 3.788633 4.155609 5.309016 5.849111 3.816557 21 H 3.055100 2.606171 4.146574 4.316112 4.027734 22 H 2.478001 3.771861 4.617265 4.816532 4.167116 16 17 18 19 20 16 H 0.000000 17 H 2.477151 0.000000 18 H 2.512659 1.754868 0.000000 19 H 3.817054 3.058565 2.471493 0.000000 20 H 4.314952 2.467458 2.521552 1.756519 0.000000 21 H 4.166330 2.656867 3.813606 3.060433 2.470385 22 H 4.967436 3.812301 4.313567 2.474795 2.508346 21 22 21 H 0.000000 22 H 1.754187 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 0.514003 1.501373 0.117216 2 6 0 1.852034 0.868661 -0.275089 3 6 0 1.978545 -0.550008 0.288472 4 6 0 0.783154 -1.416925 -0.119694 5 6 0 -0.543380 -0.777744 0.275199 6 6 0 -0.692196 0.640655 -0.298771 7 6 0 -2.009024 1.304319 0.115032 8 1 0 -2.082785 1.384185 1.204291 9 1 0 -2.075967 2.314424 -0.296502 10 1 0 -2.882226 0.754166 -0.244668 11 1 0 -0.681281 0.543149 -1.392360 12 1 0 -0.595209 -0.714793 1.371862 13 8 0 -1.581115 -1.665140 -0.183299 14 1 0 -2.425972 -1.361038 0.167388 15 1 0 0.784828 -1.563034 -1.206154 16 1 0 0.851526 -2.408541 0.336067 17 1 0 2.036372 -0.501209 1.382251 18 1 0 2.907176 -1.016582 -0.051503 19 1 0 1.929435 0.832371 -1.368194 20 1 0 2.679661 1.491402 0.076866 21 1 0 0.487306 1.649997 1.204355 22 1 0 0.417238 2.494639 -0.331498 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6651176 1.9175203 1.2077269 ********************************************************************** 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 -- -19.12639 -10.21695 -10.16967 -10.16261 -10.16162 Alpha occ. eigenvalues -- -10.16137 -10.16063 -10.15780 -1.02405 -0.83278 Alpha occ. eigenvalues -- -0.76720 -0.73669 -0.67879 -0.60719 -0.59335 Alpha occ. eigenvalues -- -0.55784 -0.51654 -0.46729 -0.45258 -0.44794 Alpha occ. eigenvalues -- -0.43331 -0.40208 -0.39460 -0.37885 -0.37221 Alpha occ. eigenvalues -- -0.36190 -0.34274 -0.33720 -0.32235 -0.31628 Alpha occ. eigenvalues -- -0.30522 -0.27602 Alpha virt. eigenvalues -- 0.00572 0.01051 0.01833 0.02245 0.04072 Alpha virt. eigenvalues -- 0.04566 0.05437 0.05552 0.06219 0.07239 Alpha virt. eigenvalues -- 0.07838 0.08428 0.09092 0.09431 0.09796 Alpha virt. eigenvalues -- 0.10266 0.12035 0.12554 0.13134 0.14021 Alpha virt. eigenvalues -- 0.14243 0.15329 0.15785 0.16483 0.16779 Alpha virt. eigenvalues -- 0.17160 0.17727 0.19138 0.19368 0.19410 Alpha virt. eigenvalues -- 0.19823 0.20963 0.21683 0.22378 0.22757 Alpha virt. eigenvalues -- 0.22803 0.23968 0.24398 0.25618 0.26849 Alpha virt. eigenvalues -- 0.27466 0.27945 0.28086 0.28774 0.29170 Alpha virt. eigenvalues -- 0.29648 0.30045 0.30403 0.31417 0.32900 Alpha virt. eigenvalues -- 0.33679 0.34946 0.36788 0.38687 0.40456 Alpha virt. eigenvalues -- 0.40870 0.41898 0.43588 0.46206 0.47268 Alpha virt. eigenvalues -- 0.49880 0.50531 0.52312 0.53085 0.54205 Alpha virt. eigenvalues -- 0.54832 0.56069 0.57086 0.57491 0.59341 Alpha virt. eigenvalues -- 0.59949 0.61588 0.61959 0.62468 0.64066 Alpha virt. eigenvalues -- 0.64971 0.65771 0.66087 0.66920 0.67150 Alpha virt. eigenvalues -- 0.70284 0.70912 0.72081 0.72525 0.73611 Alpha virt. eigenvalues -- 0.74344 0.74683 0.75092 0.76178 0.77326 Alpha virt. eigenvalues -- 0.83586 0.84345 0.86179 0.87161 0.87520 Alpha virt. eigenvalues -- 0.91243 0.92323 0.94203 0.95650 0.98188 Alpha virt. eigenvalues -- 0.98942 1.00183 1.02130 1.06667 1.07067 Alpha virt. eigenvalues -- 1.08575 1.10967 1.12219 1.14264 1.16096 Alpha virt. eigenvalues -- 1.17747 1.21851 1.22602 1.23964 1.25738 Alpha virt. eigenvalues -- 1.26642 1.26826 1.29365 1.30377 1.31641 Alpha virt. eigenvalues -- 1.32397 1.33561 1.34669 1.35716 1.37931 Alpha virt. eigenvalues -- 1.39151 1.39854 1.40942 1.42822 1.44213 Alpha virt. eigenvalues -- 1.45244 1.47620 1.49977 1.56794 1.59076 Alpha virt. eigenvalues -- 1.61143 1.64151 1.68774 1.74408 1.76227 Alpha virt. eigenvalues -- 1.76585 1.78241 1.80283 1.82329 1.85257 Alpha virt. eigenvalues -- 1.90704 1.91959 1.93904 1.97265 1.98324 Alpha virt. eigenvalues -- 2.00239 2.03685 2.07503 2.09339 2.12424 Alpha virt. eigenvalues -- 2.15874 2.17261 2.19174 2.21944 2.22381 Alpha virt. eigenvalues -- 2.24309 2.25661 2.28320 2.29812 2.32763 Alpha virt. eigenvalues -- 2.34090 2.35780 2.35945 2.36434 2.37833 Alpha virt. eigenvalues -- 2.38195 2.41775 2.42054 2.44563 2.47473 Alpha virt. eigenvalues -- 2.48385 2.52993 2.53698 2.61056 2.61770 Alpha virt. eigenvalues -- 2.66111 2.67973 2.69184 2.72332 2.75039 Alpha virt. eigenvalues -- 2.76196 2.77372 2.83227 2.84741 2.85444 Alpha virt. eigenvalues -- 2.86120 2.88115 2.89842 2.91355 2.93249 Alpha virt. eigenvalues -- 2.95188 2.99895 3.04310 3.08277 3.15923 Alpha virt. eigenvalues -- 3.24358 3.29117 3.30390 3.31436 3.32844 Alpha virt. eigenvalues -- 3.34318 3.36282 3.37778 3.40155 3.43134 Alpha virt. eigenvalues -- 3.45759 3.47234 3.49749 3.51388 3.53893 Alpha virt. eigenvalues -- 3.54690 3.56738 3.58343 3.61551 3.63033 Alpha virt. eigenvalues -- 3.63339 3.63903 3.64995 3.67135 3.69927 Alpha virt. eigenvalues -- 3.70882 3.73174 3.73823 3.75230 3.77235 Alpha virt. eigenvalues -- 3.80072 3.81705 3.84831 3.87555 3.95009 Alpha virt. eigenvalues -- 4.00499 4.05616 4.11456 4.19063 4.23583 Alpha virt. eigenvalues -- 4.25417 4.26786 4.27399 4.29784 4.30848 Alpha virt. eigenvalues -- 4.34328 4.40063 4.44750 4.51555 4.53957 Alpha virt. eigenvalues -- 4.57466 4.59533 5.12124 5.42924 5.82515 Alpha virt. eigenvalues -- 6.90587 7.01098 7.06516 7.19387 7.36097 Alpha virt. eigenvalues -- 23.84509 23.93512 23.95400 23.99444 24.00975 Alpha virt. eigenvalues -- 24.04585 24.13069 49.99714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.409427 0.134815 -0.047051 0.160011 -0.203986 0.219609 2 C 0.134815 5.476005 0.016790 0.025479 0.037591 0.058314 3 C -0.047051 0.016790 5.332592 0.020994 0.015555 0.020769 4 C 0.160011 0.025479 0.020994 5.836489 -0.218285 -0.019280 5 C -0.203986 0.037591 0.015555 -0.218285 5.451693 0.210388 6 C 0.219609 0.058314 0.020769 -0.019280 0.210388 5.029066 7 C -0.117264 -0.137461 0.075323 -0.123729 0.027127 0.021276 8 H -0.020783 -0.003616 -0.001047 -0.002835 -0.005043 -0.030244 9 H -0.016863 0.002212 -0.000346 0.001563 0.025238 -0.050170 10 H 0.024246 0.000236 0.000559 -0.000283 -0.039059 -0.013572 11 H -0.048643 -0.029006 0.024483 -0.029050 -0.031139 0.415771 12 H -0.013218 0.015499 -0.001429 -0.070818 0.470097 -0.028400 13 O 0.004772 0.008775 0.014073 -0.213388 0.408395 -0.067415 14 H 0.008898 -0.002572 -0.006343 0.051267 -0.046525 -0.000144 15 H 0.002434 -0.010844 -0.045646 0.440483 -0.036847 -0.007709 16 H -0.006029 0.016501 -0.030448 0.422476 -0.038118 -0.000874 17 H -0.006523 -0.078134 0.482320 -0.084300 0.011542 0.009518 18 H 0.019168 -0.028944 0.396027 -0.025813 0.006030 -0.008200 19 H -0.084357 0.459584 -0.047922 -0.018768 0.013531 0.010061 20 H -0.034712 0.414103 -0.036024 0.016369 -0.002187 -0.000054 21 H 0.455656 -0.071160 0.005185 0.005167 -0.016058 -0.047854 22 H 0.391136 -0.012255 0.019548 -0.008513 0.013785 -0.045128 7 8 9 10 11 12 1 C -0.117264 -0.020783 -0.016863 0.024246 -0.048643 -0.013218 2 C -0.137461 -0.003616 0.002212 0.000236 -0.029006 0.015499 3 C 0.075323 -0.001047 -0.000346 0.000559 0.024483 -0.001429 4 C -0.123729 -0.002835 0.001563 -0.000283 -0.029050 -0.070818 5 C 0.027127 -0.005043 0.025238 -0.039059 -0.031139 0.470097 6 C 0.021276 -0.030244 -0.050170 -0.013572 0.415771 -0.028400 7 C 5.638321 0.433758 0.412189 0.397447 0.004572 -0.016015 8 H 0.433758 0.548550 -0.030729 -0.033509 0.007587 0.003233 9 H 0.412189 -0.030729 0.556802 -0.025154 -0.006238 -0.000475 10 H 0.397447 -0.033509 -0.025154 0.567641 -0.008099 0.000098 11 H 0.004572 0.007587 -0.006238 -0.008099 0.621834 0.007053 12 H -0.016015 0.003233 -0.000475 0.000098 0.007053 0.605443 13 O -0.046592 -0.000490 -0.000068 0.005605 -0.001881 -0.055006 14 H -0.004328 -0.000374 -0.000137 0.002710 -0.000634 -0.007404 15 H 0.005023 -0.000011 -0.000021 0.000002 -0.000016 0.006616 16 H -0.002844 0.000014 0.000019 -0.000009 -0.000058 -0.008560 17 H 0.005201 -0.000061 0.000005 0.000003 -0.000499 -0.000902 18 H -0.000560 -0.000001 -0.000002 -0.000003 -0.000096 -0.000034 19 H 0.005522 -0.000009 0.000023 -0.000012 0.000438 -0.000546 20 H -0.001450 0.000028 -0.000036 0.000016 0.000101 -0.000036 21 H 0.005283 0.003609 -0.000300 -0.000402 0.007703 -0.000384 22 H -0.009793 0.000022 0.004915 -0.000206 -0.007148 -0.000436 13 14 15 16 17 18 1 C 0.004772 0.008898 0.002434 -0.006029 -0.006523 0.019168 2 C 0.008775 -0.002572 -0.010844 0.016501 -0.078134 -0.028944 3 C 0.014073 -0.006343 -0.045646 -0.030448 0.482320 0.396027 4 C -0.213388 0.051267 0.440483 0.422476 -0.084300 -0.025813 5 C 0.408395 -0.046525 -0.036847 -0.038118 0.011542 0.006030 6 C -0.067415 -0.000144 -0.007709 -0.000874 0.009518 -0.008200 7 C -0.046592 -0.004328 0.005023 -0.002844 0.005201 -0.000560 8 H -0.000490 -0.000374 -0.000011 0.000014 -0.000061 -0.000001 9 H -0.000068 -0.000137 -0.000021 0.000019 0.000005 -0.000002 10 H 0.005605 0.002710 0.000002 -0.000009 0.000003 -0.000003 11 H -0.001881 -0.000634 -0.000016 -0.000058 -0.000499 -0.000096 12 H -0.055006 -0.007404 0.006616 -0.008560 -0.000902 -0.000034 13 O 8.177286 0.269324 -0.000471 0.004638 -0.000137 -0.000606 14 H 0.269324 0.448105 -0.000537 -0.000838 0.000018 0.000026 15 H -0.000471 -0.000537 0.575421 -0.040161 0.007344 -0.007237 16 H 0.004638 -0.000838 -0.040161 0.588570 -0.006494 -0.005095 17 H -0.000137 0.000018 0.007344 -0.006494 0.590977 -0.039428 18 H -0.000606 0.000026 -0.007237 -0.005095 -0.039428 0.599632 19 H -0.000428 0.000009 0.000403 -0.000045 0.007812 -0.007241 20 H 0.000192 -0.000006 -0.000017 -0.000341 -0.006934 -0.004434 21 H 0.000134 -0.000014 -0.000354 -0.000039 0.000445 -0.000140 22 H -0.000576 -0.000050 -0.000054 0.000134 -0.000051 -0.000415 19 20 21 22 1 C -0.084357 -0.034712 0.455656 0.391136 2 C 0.459584 0.414103 -0.071160 -0.012255 3 C -0.047922 -0.036024 0.005185 0.019548 4 C -0.018768 0.016369 0.005167 -0.008513 5 C 0.013531 -0.002187 -0.016058 0.013785 6 C 0.010061 -0.000054 -0.047854 -0.045128 7 C 0.005522 -0.001450 0.005283 -0.009793 8 H -0.000009 0.000028 0.003609 0.000022 9 H 0.000023 -0.000036 -0.000300 0.004915 10 H -0.000012 0.000016 -0.000402 -0.000206 11 H 0.000438 0.000101 0.007703 -0.007148 12 H -0.000546 -0.000036 -0.000384 -0.000436 13 O -0.000428 0.000192 0.000134 -0.000576 14 H 0.000009 -0.000006 -0.000014 -0.000050 15 H 0.000403 -0.000017 -0.000354 -0.000054 16 H -0.000045 -0.000341 -0.000039 0.000134 17 H 0.007812 -0.006934 0.000445 -0.000051 18 H -0.007241 -0.004434 -0.000140 -0.000415 19 H 0.593979 -0.039813 0.007654 -0.006760 20 H -0.039813 0.599771 -0.006683 -0.004578 21 H 0.007654 -0.006683 0.582421 -0.039567 22 H -0.006760 -0.004578 -0.039567 0.601708 Mulliken charges: 1 1 C -0.230743 2 C -0.291912 3 C -0.207963 4 C -0.165236 5 C -0.053728 6 C 0.324271 7 C -0.571003 8 H 0.131952 9 H 0.127573 10 H 0.121747 11 H 0.072965 12 H 0.095627 13 O -0.506134 14 H 0.289548 15 H 0.112197 16 H 0.107603 17 H 0.108276 18 H 0.107369 19 H 0.106886 20 H 0.106724 21 H 0.109700 22 H 0.104282 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016761 2 C -0.078303 3 C 0.007682 4 C 0.054564 5 C 0.041898 6 C 0.397236 7 C -0.189732 13 O -0.216586 Electronic spatial extent (au): = 1061.3388 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1312 Y= 1.9336 Z= 1.1028 Tot= 2.2298 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.1080 YY= -57.3128 ZZ= -52.0113 XY= -2.1978 XZ= -2.0136 YZ= -1.9677 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7027 YY= -4.5021 ZZ= 0.7994 XY= -2.1978 XZ= -2.0136 YZ= -1.9677 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.0032 YYY= 7.2380 ZZZ= 0.9320 XYY= 5.4137 XXY= -4.3059 XXZ= 3.4685 XZZ= -1.0849 YZZ= -1.0794 YYZ= 1.7899 XYZ= 3.8810 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -726.0564 YYYY= -578.9565 ZZZZ= -125.3986 XXXY= 29.2078 XXXZ= -6.3599 YYYX= -9.4298 YYYZ= -9.9578 ZZZX= -2.2569 ZZZY= -0.1461 XXYY= -226.4371 XXZZ= -152.4591 YYZZ= -115.6038 XXYZ= -4.3148 YYXZ= -2.5443 ZZXY= 1.4687 N-N= 4.127789659950D+02 E-N=-1.640760253041D+03 KE= 3.489085933060D+02 B after Tr= 0.003208 -0.004094 0.001123 Rot= 0.999999 0.001238 -0.000846 -0.000698 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 C,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 H,7,B8,6,A7,1,D6,0 H,7,B9,6,A8,1,D7,0 H,6,B10,1,A9,2,D8,0 H,5,B11,6,A10,1,D9,0 O,5,B12,6,A11,1,D10,0 H,13,B13,5,A12,6,D11,0 H,4,B14,3,A13,2,D12,0 H,4,B15,3,A14,2,D13,0 H,3,B16,2,A15,1,D14,0 H,3,B17,2,A16,1,D15,0 H,2,B18,1,A17,6,D16,0 H,2,B19,1,A18,6,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.53119396 B2=1.53173978 B3=1.53202664 B4=1.52452763 B5=1.53908924 B6=1.53157323 B7=1.09467094 B8=1.09277388 B9=1.0929475 B10=1.09798121 B11=1.09969063 B12=1.44034214 B13=0.96397233 B14=1.09624222 B15=1.09347742 B16=1.09639336 B17=1.09344828 B18=1.09644269 B19=1.09391233 B20=1.09757624 B21=1.09420533 A1=111.13834482 A2=111.20000634 A3=111.88072497 A4=112.6132938 A5=111.00617826 A6=111.00170443 A7=110.57678475 A8=112.32636236 A9=108.12387871 A10=108.35753192 A11=112.3238424 A12=108.74075859 A13=109.77160338 A14=110.69040669 A15=109.2795568 A16=110.54547335 A17=109.31684095 A18=110.08814221 A19=109.32829484 A20=110.32272189 D1=54.07888563 D2=-54.72353049 D3=-55.11414251 D4=179.79972401 D5=-63.75399229 D6=55.65155272 D7=175.11105744 D8=-61.38444824 D9=65.4163772 D10=-174.62867244 D11=-65.58346735 D12=65.53147036 D13=-176.59118322 D14=-66.79007244 D15=176.28403584 D16=65.60292282 D17=-177.5827029 D18=66.1160203 D19=-177.29539758 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\C7H14O1\BESSELMAN\29-Ja n-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geo m=Connectivity\\C7H14O trans (1R,2S)-methylcyclohexanol isomer 3\\0,1\ C,-0.0081249156,-0.013467894,-0.0022776728\C,-0.0016058862,-0.00289994 14,1.528865942\C,1.4293537236,0.0130441747,2.0750592611\C,2.2359122177 ,1.1726236172,1.4818101225\C,2.2225215049,1.1527157123,-0.0425287075\C ,0.7919853294,1.154722377,-0.6055610069\C,0.7653269995,1.1058938183,-2 .1361235371\H,1.2608212774,0.2036268804,-2.508553734\H,-0.264259913,1. 0934897591,-2.5021176395\H,1.2546242389,1.9725810544,-2.5877602161\H,0 .3242120532,2.0932182873,-0.2800209496\H,2.7304769403,0.2416266701,-0. 3906917524\O,2.9828178786,2.2965432923,-0.4763413105\H,3.1094985945,2. 2405311649,-1.4303105388\H,1.8143641437,2.1273705587,1.8172240572\H,3. 2718635642,1.1408121027,1.8303581194\H,1.9211010332,-0.9356556077,1.82 96377632\H,1.4228972552,0.0868423999,3.1659952276\H,-0.5361501272,0.88 46083974,1.8877224111\H,-0.5441224016,-0.8717115078,1.9129056282\H,0.4 177252418,-0.9593806384,-0.3608503017\H,-1.0350584059,0.0236207894,-0. 3781996481\\Version=ES64L-G16RevC.01\State=1-A\HF=-350.5259681\RMSD=5. 653e-09\RMSF=6.389e-06\Dipole=-0.4285791,-0.6678895,-0.3739694\Quadrup ole=-1.0867928,-2.0482262,3.135019,-2.4560045,-1.5190323,-0.8230511\PG =C01 [X(C7H14O1)]\\@ The archive entry for this job was punched. NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Job cpu time: 0 days 1 hours 59 minutes 15.4 seconds. Elapsed time: 0 days 0 hours 10 minutes 1.3 seconds. File lengths (MBytes): RWF= 126 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 11:20:43 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/557303/Gau-3024.chk" ------------------------------------------------ C7H14O trans (1R,2S)-methylcyclohexanol isomer 3 ------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0081249156,-0.013467894,-0.0022776728 C,0,-0.0016058862,-0.0028999414,1.528865942 C,0,1.4293537236,0.0130441747,2.0750592611 C,0,2.2359122177,1.1726236172,1.4818101225 C,0,2.2225215049,1.1527157123,-0.0425287075 C,0,0.7919853294,1.154722377,-0.6055610069 C,0,0.7653269995,1.1058938183,-2.1361235371 H,0,1.2608212774,0.2036268804,-2.508553734 H,0,-0.264259913,1.0934897591,-2.5021176395 H,0,1.2546242389,1.9725810544,-2.5877602161 H,0,0.3242120532,2.0932182873,-0.2800209496 H,0,2.7304769403,0.2416266701,-0.3906917524 O,0,2.9828178786,2.2965432923,-0.4763413105 H,0,3.1094985945,2.2405311649,-1.4303105388 H,0,1.8143641437,2.1273705587,1.8172240572 H,0,3.2718635642,1.1408121027,1.8303581194 H,0,1.9211010332,-0.9356556077,1.8296377632 H,0,1.4228972552,0.0868423999,3.1659952276 H,0,-0.5361501272,0.8846083974,1.8877224111 H,0,-0.5441224016,-0.8717115078,1.9129056282 H,0,0.4177252418,-0.9593806384,-0.3608503017 H,0,-1.0350584059,0.0236207894,-0.3781996481 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5312 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5391 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0976 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0942 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5317 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.0964 calculate D2E/DX2 analytically ! ! R7 R(2,20) 1.0939 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.532 calculate D2E/DX2 analytically ! ! R9 R(3,17) 1.0964 calculate D2E/DX2 analytically ! ! R10 R(3,18) 1.0934 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5245 calculate D2E/DX2 analytically ! ! R12 R(4,15) 1.0962 calculate D2E/DX2 analytically ! ! R13 R(4,16) 1.0935 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5373 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.0997 calculate D2E/DX2 analytically ! ! R16 R(5,13) 1.4403 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.5316 calculate D2E/DX2 analytically ! ! R18 R(6,11) 1.098 calculate D2E/DX2 analytically ! ! R19 R(7,8) 1.0947 calculate D2E/DX2 analytically ! ! R20 R(7,9) 1.0928 calculate D2E/DX2 analytically ! ! R21 R(7,10) 1.0929 calculate D2E/DX2 analytically ! ! R22 R(13,14) 0.964 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.6133 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 109.3283 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 110.3227 calculate D2E/DX2 analytically ! ! A4 A(6,1,21) 108.9278 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 109.1175 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 106.3265 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.1383 calculate D2E/DX2 analytically ! ! A8 A(1,2,19) 109.3168 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 110.0881 calculate D2E/DX2 analytically ! ! A10 A(3,2,19) 109.288 calculate D2E/DX2 analytically ! ! A11 A(3,2,20) 110.2668 calculate D2E/DX2 analytically ! ! A12 A(19,2,20) 106.6302 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.2 calculate D2E/DX2 analytically ! ! A14 A(2,3,17) 109.2796 calculate D2E/DX2 analytically ! ! A15 A(2,3,18) 110.5455 calculate D2E/DX2 analytically ! ! A16 A(4,3,17) 109.3979 calculate D2E/DX2 analytically ! ! A17 A(4,3,18) 109.7774 calculate D2E/DX2 analytically ! ! A18 A(17,3,18) 106.5217 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.8807 calculate D2E/DX2 analytically ! ! A20 A(3,4,15) 109.7716 calculate D2E/DX2 analytically ! ! A21 A(3,4,16) 110.6904 calculate D2E/DX2 analytically ! ! A22 A(5,4,15) 108.2959 calculate D2E/DX2 analytically ! ! A23 A(5,4,16) 109.0658 calculate D2E/DX2 analytically ! ! A24 A(15,4,16) 106.9848 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.9839 calculate D2E/DX2 analytically ! ! A26 A(4,5,12) 108.864 calculate D2E/DX2 analytically ! ! A27 A(4,5,13) 106.6272 calculate D2E/DX2 analytically ! ! A28 A(6,5,12) 108.3575 calculate D2E/DX2 analytically ! ! A29 A(6,5,13) 112.3238 calculate D2E/DX2 analytically ! ! A30 A(12,5,13) 108.588 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 109.8278 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 111.0062 calculate D2E/DX2 analytically ! ! A33 A(1,6,11) 108.1239 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 112.4669 calculate D2E/DX2 analytically ! ! A35 A(5,6,11) 106.7958 calculate D2E/DX2 analytically ! ! A36 A(7,6,11) 108.429 calculate D2E/DX2 analytically ! ! A37 A(6,7,8) 111.0017 calculate D2E/DX2 analytically ! ! A38 A(6,7,9) 110.5768 calculate D2E/DX2 analytically ! ! A39 A(6,7,10) 112.3264 calculate D2E/DX2 analytically ! ! A40 A(8,7,9) 107.6478 calculate D2E/DX2 analytically ! ! A41 A(8,7,10) 108.0817 calculate D2E/DX2 analytically ! ! A42 A(9,7,10) 107.0018 calculate D2E/DX2 analytically ! ! A43 A(5,13,14) 108.7408 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.1141 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,19) 65.6029 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,20) -177.5827 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,3) 66.116 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,19) -173.1669 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,20) -56.3525 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) -177.2954 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,19) -56.5783 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,20) 60.236 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 54.7977 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 179.7997 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,11) -61.3844 calculate D2E/DX2 analytically ! ! D13 D(21,1,6,5) -66.6606 calculate D2E/DX2 analytically ! ! D14 D(21,1,6,7) 58.3415 calculate D2E/DX2 analytically ! ! D15 D(21,1,6,11) 177.1573 calculate D2E/DX2 analytically ! ! D16 D(22,1,6,5) 177.6565 calculate D2E/DX2 analytically ! ! D17 D(22,1,6,7) -57.3414 calculate D2E/DX2 analytically ! ! D18 D(22,1,6,11) 61.4744 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 54.0789 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,17) -66.7901 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,18) 176.284 calculate D2E/DX2 analytically ! ! D22 D(19,2,3,4) -66.6552 calculate D2E/DX2 analytically ! ! D23 D(19,2,3,17) 172.4759 calculate D2E/DX2 analytically ! ! D24 D(19,2,3,18) 55.55 calculate D2E/DX2 analytically ! ! D25 D(20,2,3,4) 176.444 calculate D2E/DX2 analytically ! ! D26 D(20,2,3,17) 55.5751 calculate D2E/DX2 analytically ! ! D27 D(20,2,3,18) -61.3508 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -54.7235 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,15) 65.5315 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,16) -176.5912 calculate D2E/DX2 analytically ! ! D31 D(17,3,4,5) 66.0759 calculate D2E/DX2 analytically ! ! D32 D(17,3,4,15) -173.6691 calculate D2E/DX2 analytically ! ! D33 D(17,3,4,16) -55.7918 calculate D2E/DX2 analytically ! ! D34 D(18,3,4,5) -177.3726 calculate D2E/DX2 analytically ! ! D35 D(18,3,4,15) -57.1176 calculate D2E/DX2 analytically ! ! D36 D(18,3,4,16) 60.7598 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 55.5642 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,12) -64.2278 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,13) 178.7981 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,6) -65.5488 calculate D2E/DX2 analytically ! ! D41 D(15,4,5,12) 174.6592 calculate D2E/DX2 analytically ! ! D42 D(15,4,5,13) 57.6851 calculate D2E/DX2 analytically ! ! D43 D(16,4,5,6) 178.36 calculate D2E/DX2 analytically ! ! D44 D(16,4,5,12) 58.5679 calculate D2E/DX2 analytically ! ! D45 D(16,4,5,13) -58.4062 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -54.6718 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) -178.829 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) 62.3445 calculate D2E/DX2 analytically ! ! D49 D(12,5,6,1) 65.4164 calculate D2E/DX2 analytically ! ! D50 D(12,5,6,7) -58.7408 calculate D2E/DX2 analytically ! ! D51 D(12,5,6,11) -177.5673 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,1) -174.6287 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,7) 61.2141 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,11) -57.6123 calculate D2E/DX2 analytically ! ! D55 D(4,5,13,14) 171.3948 calculate D2E/DX2 analytically ! ! D56 D(6,5,13,14) -65.5835 calculate D2E/DX2 analytically ! ! D57 D(12,5,13,14) 54.2375 calculate D2E/DX2 analytically ! ! D58 D(1,6,7,8) -63.754 calculate D2E/DX2 analytically ! ! D59 D(1,6,7,9) 55.6516 calculate D2E/DX2 analytically ! ! D60 D(1,6,7,10) 175.1111 calculate D2E/DX2 analytically ! ! D61 D(5,6,7,8) 59.7487 calculate D2E/DX2 analytically ! ! D62 D(5,6,7,9) 179.1543 calculate D2E/DX2 analytically ! ! D63 D(5,6,7,10) -61.3862 calculate D2E/DX2 analytically ! ! D64 D(11,6,7,8) 177.614 calculate D2E/DX2 analytically ! ! D65 D(11,6,7,9) -62.9804 calculate D2E/DX2 analytically ! ! D66 D(11,6,7,10) 56.4791 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 -0.008125 -0.013468 -0.002278 2 6 0 -0.001606 -0.002900 1.528866 3 6 0 1.429354 0.013044 2.075059 4 6 0 2.235912 1.172624 1.481810 5 6 0 2.222522 1.152716 -0.042529 6 6 0 0.791985 1.154722 -0.605561 7 6 0 0.765327 1.105894 -2.136124 8 1 0 1.260821 0.203627 -2.508554 9 1 0 -0.264260 1.093490 -2.502118 10 1 0 1.254624 1.972581 -2.587760 11 1 0 0.324212 2.093218 -0.280021 12 1 0 2.730477 0.241627 -0.390692 13 8 0 2.982818 2.296543 -0.476341 14 1 0 3.109499 2.240531 -1.430311 15 1 0 1.814364 2.127371 1.817224 16 1 0 3.271864 1.140812 1.830358 17 1 0 1.921101 -0.935656 1.829638 18 1 0 1.422897 0.086842 3.165995 19 1 0 -0.536150 0.884608 1.887722 20 1 0 -0.544122 -0.871712 1.912906 21 1 0 0.417725 -0.959381 -0.360850 22 1 0 -1.035058 0.023621 -0.378200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531194 0.000000 3 C 2.526337 1.531740 0.000000 4 C 2.940244 2.527955 1.532027 0.000000 5 C 2.517417 2.958289 2.532221 1.524528 0.000000 6 C 1.539089 2.554536 2.982514 2.538181 1.537349 7 C 2.530711 3.905094 4.401058 3.905959 2.551225 8 H 2.817583 4.235225 4.590668 4.220517 2.811924 9 H 2.745935 4.185676 4.998624 4.704126 3.498166 10 H 3.496233 4.735742 5.060850 4.261955 2.843802 11 H 2.150748 2.787820 3.330896 2.757923 2.131789 12 H 2.777747 3.347950 2.797338 2.148863 1.099691 13 O 3.808757 4.267913 3.759955 2.378113 1.440342 14 H 4.103580 4.844448 4.480201 3.222426 1.973831 15 H 3.348917 2.814063 2.164506 1.096242 2.138978 16 H 3.930552 3.480600 2.174070 1.093477 2.146850 17 H 2.815716 2.158078 1.096393 2.159845 2.820843 18 H 3.477907 2.171970 1.093448 2.162497 3.474206 19 H 2.158113 1.096443 2.158223 2.816389 3.377576 20 H 2.166057 1.093912 2.168800 3.477606 3.946688 21 H 1.097576 2.159102 2.811167 3.353602 2.796349 22 H 1.094205 2.169246 3.477344 3.934348 3.464009 6 7 8 9 10 6 C 0.000000 7 C 1.531573 0.000000 8 H 2.178479 1.094671 0.000000 9 H 2.171711 1.092774 1.765721 0.000000 10 H 2.193637 1.092948 1.770737 1.757027 0.000000 11 H 1.097981 2.148141 3.068249 2.506685 2.491161 12 H 2.153523 2.766822 2.578114 3.761946 3.162508 13 O 2.473904 3.014928 3.387545 4.011810 2.747671 14 H 2.688877 2.698280 2.954521 3.721118 2.202736 15 H 2.803781 4.215786 4.766503 4.903703 4.443102 16 H 3.476160 4.692219 4.873270 5.592562 4.927562 17 H 3.402172 4.607711 4.533634 5.259024 5.330613 18 H 3.970271 5.439056 5.678064 5.998945 6.057229 19 H 2.837846 4.234873 4.797925 4.403209 4.941710 20 H 3.497755 4.692570 4.895250 4.840741 5.619740 21 H 2.160876 2.745502 2.583801 3.043749 3.775702 22 H 2.160827 2.739160 3.137176 2.499956 3.731387 11 12 13 14 15 11 H 0.000000 12 H 3.038215 0.000000 13 O 2.673587 2.072123 0.000000 14 H 3.017066 2.284750 0.963972 0.000000 15 H 2.572966 3.044698 2.579602 3.498094 0.000000 16 H 3.748256 2.456562 2.596175 3.444953 1.760050 17 H 4.021790 2.640255 4.109975 4.704010 3.064910 18 H 4.136143 3.792591 4.536821 5.348741 2.477132 19 H 2.626799 4.034284 4.468276 5.112595 2.659764 20 H 3.788633 4.155609 5.309016 5.849111 3.816557 21 H 3.055100 2.606171 4.146574 4.316112 4.027734 22 H 2.478001 3.771861 4.617265 4.816532 4.167116 16 17 18 19 20 16 H 0.000000 17 H 2.477151 0.000000 18 H 2.512659 1.754868 0.000000 19 H 3.817054 3.058565 2.471493 0.000000 20 H 4.314952 2.467458 2.521552 1.756519 0.000000 21 H 4.166330 2.656867 3.813606 3.060433 2.470385 22 H 4.967436 3.812301 4.313567 2.474795 2.508346 21 22 21 H 0.000000 22 H 1.754187 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 0.514003 1.501373 0.117216 2 6 0 1.852034 0.868661 -0.275089 3 6 0 1.978545 -0.550008 0.288472 4 6 0 0.783154 -1.416925 -0.119694 5 6 0 -0.543380 -0.777744 0.275199 6 6 0 -0.692196 0.640655 -0.298771 7 6 0 -2.009024 1.304319 0.115032 8 1 0 -2.082785 1.384185 1.204291 9 1 0 -2.075967 2.314424 -0.296502 10 1 0 -2.882226 0.754166 -0.244668 11 1 0 -0.681281 0.543149 -1.392360 12 1 0 -0.595209 -0.714793 1.371862 13 8 0 -1.581115 -1.665140 -0.183299 14 1 0 -2.425972 -1.361038 0.167388 15 1 0 0.784828 -1.563034 -1.206154 16 1 0 0.851526 -2.408541 0.336067 17 1 0 2.036372 -0.501209 1.382251 18 1 0 2.907176 -1.016582 -0.051503 19 1 0 1.929435 0.832371 -1.368194 20 1 0 2.679661 1.491402 0.076866 21 1 0 0.487306 1.649997 1.204355 22 1 0 0.417238 2.494639 -0.331498 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6651176 1.9175203 1.2077269 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 412.7789659950 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= 1.23D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/557303/Gau-3024.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= 6580083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1468. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1466 157. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1468. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1475 270. Error on total polarization charges = 0.01517 SCF Done: E(RB3LYP) = -350.525968114 A.U. after 1 cycles NFock= 1 Conv=0.42D-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 0.71211543D+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= 5.57D+01 2.16D+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= 3.02D+00 2.47D-01. 66 vectors produced by pass 2 Test12= 1.24D-14 1.45D-09 XBig12= 6.12D-02 2.64D-02. 66 vectors produced by pass 3 Test12= 1.24D-14 1.45D-09 XBig12= 1.80D-04 2.48D-03. 66 vectors produced by pass 4 Test12= 1.24D-14 1.45D-09 XBig12= 2.52D-07 5.17D-05. 34 vectors produced by pass 5 Test12= 1.24D-14 1.45D-09 XBig12= 2.56D-10 1.59D-06. 7 vectors produced by pass 6 Test12= 1.24D-14 1.45D-09 XBig12= 2.23D-13 5.04D-08. 1 vectors produced by pass 7 Test12= 1.24D-14 1.45D-09 XBig12= 2.37D-16 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 372 with 69 vectors. Isotropic polarizability for W= 0.000000 114.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -19.12639 -10.21695 -10.16967 -10.16261 -10.16162 Alpha occ. eigenvalues -- -10.16137 -10.16063 -10.15780 -1.02405 -0.83278 Alpha occ. eigenvalues -- -0.76720 -0.73669 -0.67879 -0.60719 -0.59335 Alpha occ. eigenvalues -- -0.55784 -0.51654 -0.46729 -0.45258 -0.44794 Alpha occ. eigenvalues -- -0.43331 -0.40208 -0.39460 -0.37885 -0.37221 Alpha occ. eigenvalues -- -0.36190 -0.34274 -0.33720 -0.32235 -0.31628 Alpha occ. eigenvalues -- -0.30522 -0.27602 Alpha virt. eigenvalues -- 0.00572 0.01051 0.01833 0.02245 0.04072 Alpha virt. eigenvalues -- 0.04566 0.05437 0.05552 0.06219 0.07239 Alpha virt. eigenvalues -- 0.07838 0.08428 0.09092 0.09431 0.09796 Alpha virt. eigenvalues -- 0.10266 0.12035 0.12554 0.13134 0.14021 Alpha virt. eigenvalues -- 0.14243 0.15329 0.15785 0.16483 0.16779 Alpha virt. eigenvalues -- 0.17160 0.17727 0.19138 0.19368 0.19410 Alpha virt. eigenvalues -- 0.19823 0.20963 0.21683 0.22378 0.22757 Alpha virt. eigenvalues -- 0.22803 0.23968 0.24398 0.25618 0.26849 Alpha virt. eigenvalues -- 0.27466 0.27945 0.28086 0.28774 0.29170 Alpha virt. eigenvalues -- 0.29648 0.30045 0.30403 0.31417 0.32900 Alpha virt. eigenvalues -- 0.33679 0.34946 0.36788 0.38687 0.40456 Alpha virt. eigenvalues -- 0.40870 0.41898 0.43588 0.46206 0.47268 Alpha virt. eigenvalues -- 0.49880 0.50531 0.52312 0.53085 0.54205 Alpha virt. eigenvalues -- 0.54832 0.56069 0.57086 0.57491 0.59341 Alpha virt. eigenvalues -- 0.59949 0.61588 0.61959 0.62468 0.64066 Alpha virt. eigenvalues -- 0.64971 0.65771 0.66087 0.66920 0.67150 Alpha virt. eigenvalues -- 0.70284 0.70912 0.72081 0.72525 0.73611 Alpha virt. eigenvalues -- 0.74344 0.74683 0.75092 0.76178 0.77326 Alpha virt. eigenvalues -- 0.83586 0.84345 0.86179 0.87161 0.87520 Alpha virt. eigenvalues -- 0.91243 0.92323 0.94203 0.95650 0.98188 Alpha virt. eigenvalues -- 0.98942 1.00183 1.02130 1.06667 1.07067 Alpha virt. eigenvalues -- 1.08575 1.10967 1.12219 1.14264 1.16096 Alpha virt. eigenvalues -- 1.17747 1.21851 1.22602 1.23964 1.25738 Alpha virt. eigenvalues -- 1.26642 1.26826 1.29365 1.30377 1.31641 Alpha virt. eigenvalues -- 1.32397 1.33561 1.34669 1.35716 1.37931 Alpha virt. eigenvalues -- 1.39151 1.39854 1.40942 1.42822 1.44213 Alpha virt. eigenvalues -- 1.45244 1.47620 1.49977 1.56795 1.59076 Alpha virt. eigenvalues -- 1.61143 1.64151 1.68774 1.74408 1.76227 Alpha virt. eigenvalues -- 1.76585 1.78241 1.80283 1.82329 1.85257 Alpha virt. eigenvalues -- 1.90704 1.91959 1.93904 1.97265 1.98324 Alpha virt. eigenvalues -- 2.00239 2.03685 2.07503 2.09339 2.12424 Alpha virt. eigenvalues -- 2.15874 2.17261 2.19174 2.21944 2.22381 Alpha virt. eigenvalues -- 2.24309 2.25661 2.28320 2.29812 2.32763 Alpha virt. eigenvalues -- 2.34090 2.35780 2.35945 2.36434 2.37833 Alpha virt. eigenvalues -- 2.38195 2.41775 2.42054 2.44563 2.47473 Alpha virt. eigenvalues -- 2.48385 2.52993 2.53698 2.61056 2.61770 Alpha virt. eigenvalues -- 2.66111 2.67973 2.69184 2.72332 2.75039 Alpha virt. eigenvalues -- 2.76196 2.77372 2.83227 2.84741 2.85444 Alpha virt. eigenvalues -- 2.86120 2.88115 2.89842 2.91355 2.93249 Alpha virt. eigenvalues -- 2.95188 2.99895 3.04310 3.08277 3.15923 Alpha virt. eigenvalues -- 3.24358 3.29117 3.30390 3.31436 3.32844 Alpha virt. eigenvalues -- 3.34318 3.36282 3.37778 3.40155 3.43134 Alpha virt. eigenvalues -- 3.45759 3.47234 3.49749 3.51388 3.53893 Alpha virt. eigenvalues -- 3.54690 3.56738 3.58343 3.61551 3.63033 Alpha virt. eigenvalues -- 3.63339 3.63903 3.64995 3.67135 3.69927 Alpha virt. eigenvalues -- 3.70882 3.73174 3.73823 3.75230 3.77235 Alpha virt. eigenvalues -- 3.80072 3.81705 3.84831 3.87555 3.95009 Alpha virt. eigenvalues -- 4.00499 4.05616 4.11456 4.19063 4.23583 Alpha virt. eigenvalues -- 4.25417 4.26786 4.27399 4.29784 4.30848 Alpha virt. eigenvalues -- 4.34328 4.40063 4.44750 4.51555 4.53957 Alpha virt. eigenvalues -- 4.57466 4.59533 5.12124 5.42924 5.82515 Alpha virt. eigenvalues -- 6.90587 7.01098 7.06517 7.19387 7.36097 Alpha virt. eigenvalues -- 23.84509 23.93512 23.95400 23.99444 24.00975 Alpha virt. eigenvalues -- 24.04585 24.13069 49.99714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.409426 0.134815 -0.047051 0.160011 -0.203986 0.219610 2 C 0.134815 5.476005 0.016790 0.025479 0.037591 0.058314 3 C -0.047051 0.016790 5.332593 0.020994 0.015555 0.020769 4 C 0.160011 0.025479 0.020994 5.836489 -0.218285 -0.019281 5 C -0.203986 0.037591 0.015555 -0.218285 5.451693 0.210388 6 C 0.219610 0.058314 0.020769 -0.019281 0.210388 5.029066 7 C -0.117264 -0.137461 0.075323 -0.123729 0.027127 0.021275 8 H -0.020783 -0.003616 -0.001047 -0.002835 -0.005043 -0.030244 9 H -0.016863 0.002212 -0.000346 0.001563 0.025238 -0.050170 10 H 0.024245 0.000236 0.000559 -0.000283 -0.039059 -0.013572 11 H -0.048643 -0.029006 0.024483 -0.029050 -0.031139 0.415771 12 H -0.013218 0.015499 -0.001429 -0.070818 0.470097 -0.028400 13 O 0.004772 0.008775 0.014073 -0.213388 0.408395 -0.067415 14 H 0.008898 -0.002572 -0.006343 0.051267 -0.046525 -0.000144 15 H 0.002434 -0.010844 -0.045646 0.440483 -0.036847 -0.007709 16 H -0.006029 0.016501 -0.030448 0.422476 -0.038118 -0.000874 17 H -0.006523 -0.078134 0.482320 -0.084300 0.011542 0.009518 18 H 0.019168 -0.028944 0.396026 -0.025813 0.006030 -0.008200 19 H -0.084357 0.459584 -0.047922 -0.018768 0.013531 0.010061 20 H -0.034712 0.414103 -0.036024 0.016369 -0.002187 -0.000054 21 H 0.455656 -0.071160 0.005185 0.005167 -0.016058 -0.047854 22 H 0.391136 -0.012255 0.019548 -0.008513 0.013785 -0.045128 7 8 9 10 11 12 1 C -0.117264 -0.020783 -0.016863 0.024245 -0.048643 -0.013218 2 C -0.137461 -0.003616 0.002212 0.000236 -0.029006 0.015499 3 C 0.075323 -0.001047 -0.000346 0.000559 0.024483 -0.001429 4 C -0.123729 -0.002835 0.001563 -0.000283 -0.029050 -0.070818 5 C 0.027127 -0.005043 0.025238 -0.039059 -0.031139 0.470097 6 C 0.021275 -0.030244 -0.050170 -0.013572 0.415771 -0.028400 7 C 5.638321 0.433758 0.412189 0.397447 0.004572 -0.016015 8 H 0.433758 0.548550 -0.030729 -0.033510 0.007587 0.003233 9 H 0.412189 -0.030729 0.556802 -0.025154 -0.006238 -0.000475 10 H 0.397447 -0.033510 -0.025154 0.567641 -0.008099 0.000098 11 H 0.004572 0.007587 -0.006238 -0.008099 0.621834 0.007053 12 H -0.016015 0.003233 -0.000475 0.000098 0.007053 0.605443 13 O -0.046592 -0.000490 -0.000068 0.005605 -0.001881 -0.055007 14 H -0.004328 -0.000374 -0.000137 0.002710 -0.000634 -0.007404 15 H 0.005023 -0.000011 -0.000021 0.000002 -0.000016 0.006616 16 H -0.002844 0.000014 0.000019 -0.000009 -0.000058 -0.008560 17 H 0.005201 -0.000061 0.000005 0.000003 -0.000499 -0.000902 18 H -0.000560 -0.000001 -0.000002 -0.000003 -0.000096 -0.000034 19 H 0.005522 -0.000009 0.000023 -0.000012 0.000438 -0.000546 20 H -0.001450 0.000028 -0.000036 0.000016 0.000101 -0.000036 21 H 0.005283 0.003609 -0.000300 -0.000402 0.007703 -0.000384 22 H -0.009793 0.000022 0.004915 -0.000206 -0.007148 -0.000436 13 14 15 16 17 18 1 C 0.004772 0.008898 0.002434 -0.006029 -0.006523 0.019168 2 C 0.008775 -0.002572 -0.010844 0.016501 -0.078134 -0.028944 3 C 0.014073 -0.006343 -0.045646 -0.030448 0.482320 0.396026 4 C -0.213388 0.051267 0.440483 0.422476 -0.084300 -0.025813 5 C 0.408395 -0.046525 -0.036847 -0.038118 0.011542 0.006030 6 C -0.067415 -0.000144 -0.007709 -0.000874 0.009518 -0.008200 7 C -0.046592 -0.004328 0.005023 -0.002844 0.005201 -0.000560 8 H -0.000490 -0.000374 -0.000011 0.000014 -0.000061 -0.000001 9 H -0.000068 -0.000137 -0.000021 0.000019 0.000005 -0.000002 10 H 0.005605 0.002710 0.000002 -0.000009 0.000003 -0.000003 11 H -0.001881 -0.000634 -0.000016 -0.000058 -0.000499 -0.000096 12 H -0.055007 -0.007404 0.006616 -0.008560 -0.000902 -0.000034 13 O 8.177286 0.269324 -0.000471 0.004638 -0.000137 -0.000606 14 H 0.269324 0.448105 -0.000537 -0.000838 0.000018 0.000026 15 H -0.000471 -0.000537 0.575421 -0.040161 0.007344 -0.007237 16 H 0.004638 -0.000838 -0.040161 0.588570 -0.006494 -0.005095 17 H -0.000137 0.000018 0.007344 -0.006494 0.590977 -0.039428 18 H -0.000606 0.000026 -0.007237 -0.005095 -0.039428 0.599632 19 H -0.000428 0.000009 0.000403 -0.000045 0.007812 -0.007241 20 H 0.000192 -0.000006 -0.000017 -0.000341 -0.006934 -0.004434 21 H 0.000134 -0.000014 -0.000354 -0.000039 0.000445 -0.000140 22 H -0.000576 -0.000050 -0.000054 0.000134 -0.000051 -0.000415 19 20 21 22 1 C -0.084357 -0.034712 0.455656 0.391136 2 C 0.459584 0.414103 -0.071160 -0.012255 3 C -0.047922 -0.036024 0.005185 0.019548 4 C -0.018768 0.016369 0.005167 -0.008513 5 C 0.013531 -0.002187 -0.016058 0.013785 6 C 0.010061 -0.000054 -0.047854 -0.045128 7 C 0.005522 -0.001450 0.005283 -0.009793 8 H -0.000009 0.000028 0.003609 0.000022 9 H 0.000023 -0.000036 -0.000300 0.004915 10 H -0.000012 0.000016 -0.000402 -0.000206 11 H 0.000438 0.000101 0.007703 -0.007148 12 H -0.000546 -0.000036 -0.000384 -0.000436 13 O -0.000428 0.000192 0.000134 -0.000576 14 H 0.000009 -0.000006 -0.000014 -0.000050 15 H 0.000403 -0.000017 -0.000354 -0.000054 16 H -0.000045 -0.000341 -0.000039 0.000134 17 H 0.007812 -0.006934 0.000445 -0.000051 18 H -0.007241 -0.004434 -0.000140 -0.000415 19 H 0.593979 -0.039813 0.007654 -0.006760 20 H -0.039813 0.599771 -0.006683 -0.004578 21 H 0.007654 -0.006683 0.582421 -0.039567 22 H -0.006760 -0.004578 -0.039567 0.601708 Mulliken charges: 1 1 C -0.230743 2 C -0.291912 3 C -0.207964 4 C -0.165235 5 C -0.053728 6 C 0.324271 7 C -0.571003 8 H 0.131951 9 H 0.127573 10 H 0.121747 11 H 0.072965 12 H 0.095627 13 O -0.506134 14 H 0.289548 15 H 0.112197 16 H 0.107603 17 H 0.108276 18 H 0.107369 19 H 0.106885 20 H 0.106724 21 H 0.109700 22 H 0.104282 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016760 2 C -0.078303 3 C 0.007682 4 C 0.054565 5 C 0.041898 6 C 0.397236 7 C -0.189732 13 O -0.216586 APT charges: 1 1 C 0.133626 2 C 0.133700 3 C 0.153595 4 C 0.092093 5 C 0.646892 6 C 0.070295 7 C 0.071336 8 H -0.029388 9 H -0.029981 10 H -0.040861 11 H -0.076418 12 H -0.108707 13 O -0.836465 14 H 0.308112 15 H -0.048461 16 H -0.059407 17 H -0.062195 18 H -0.061979 19 H -0.063582 20 H -0.068326 21 H -0.059782 22 H -0.064098 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009746 2 C 0.001792 3 C 0.029421 4 C -0.015775 5 C 0.538185 6 C -0.006123 7 C -0.028894 13 O -0.528353 Electronic spatial extent (au): = 1061.3388 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1312 Y= 1.9336 Z= 1.1028 Tot= 2.2298 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.1080 YY= -57.3128 ZZ= -52.0113 XY= -2.1978 XZ= -2.0136 YZ= -1.9677 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7027 YY= -4.5021 ZZ= 0.7994 XY= -2.1978 XZ= -2.0136 YZ= -1.9677 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.0032 YYY= 7.2379 ZZZ= 0.9320 XYY= 5.4137 XXY= -4.3059 XXZ= 3.4685 XZZ= -1.0849 YZZ= -1.0794 YYZ= 1.7899 XYZ= 3.8810 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -726.0566 YYYY= -578.9566 ZZZZ= -125.3987 XXXY= 29.2078 XXXZ= -6.3598 YYYX= -9.4298 YYYZ= -9.9578 ZZZX= -2.2569 ZZZY= -0.1461 XXYY= -226.4371 XXZZ= -152.4592 YYZZ= -115.6038 XXYZ= -4.3148 YYXZ= -2.5443 ZZXY= 1.4687 N-N= 4.127789659950D+02 E-N=-1.640760238969D+03 KE= 3.489085889584D+02 Exact polarizability: 120.370 -0.541 116.674 0.143 0.844 106.219 Approx polarizability: 120.090 0.730 119.140 0.164 1.259 118.687 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 --- -15.0976 -11.9006 -0.3629 -0.0001 0.0005 0.0007 Low frequencies --- 114.0179 183.9326 211.9733 Diagonal vibrational polarizability: 8.8361422 46.7374519 58.4065991 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 -- 113.9316 183.9300 211.9717 Red. masses -- 2.7382 2.1661 1.0829 Frc consts -- 0.0209 0.0432 0.0287 IR Inten -- 0.5166 0.5369 13.3400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.14 0.01 -0.03 0.15 -0.01 -0.01 0.02 2 6 0.01 0.04 0.10 -0.05 0.00 -0.11 0.00 0.01 0.02 3 6 0.02 -0.04 -0.12 0.05 0.02 -0.10 0.00 -0.00 -0.01 4 6 -0.01 0.01 -0.13 -0.01 -0.03 0.16 -0.01 0.01 -0.01 5 6 0.03 0.01 0.02 -0.03 0.00 0.06 -0.01 -0.01 0.01 6 6 0.03 -0.00 -0.02 0.02 0.01 0.07 -0.01 -0.01 0.01 7 6 -0.03 -0.02 -0.20 -0.02 0.02 -0.08 0.02 0.05 -0.01 8 1 -0.21 -0.04 -0.21 -0.14 0.06 -0.09 0.25 0.56 -0.04 9 1 0.03 -0.01 -0.19 0.03 0.01 -0.12 -0.17 -0.15 -0.48 10 1 0.03 -0.02 -0.36 0.02 0.01 -0.15 -0.01 -0.20 0.44 11 1 0.17 -0.00 -0.02 0.12 0.02 0.07 -0.01 -0.03 0.02 12 1 0.16 0.06 0.02 -0.15 -0.02 0.06 -0.02 -0.04 0.01 13 8 -0.04 0.01 0.19 0.02 0.01 -0.09 0.01 -0.02 -0.03 14 1 0.02 0.01 0.33 -0.02 -0.01 -0.18 0.03 -0.20 0.18 15 1 -0.09 0.10 -0.14 -0.07 -0.24 0.19 -0.02 0.04 -0.02 16 1 0.00 -0.03 -0.21 0.02 0.05 0.33 0.00 -0.00 -0.04 17 1 0.11 -0.20 -0.11 0.27 0.07 -0.12 0.01 -0.02 -0.01 18 1 -0.00 -0.00 -0.25 -0.01 0.00 -0.26 -0.00 -0.00 -0.03 19 1 0.04 0.22 0.09 -0.28 0.00 -0.13 0.02 0.04 0.02 20 1 -0.01 -0.00 0.22 0.02 0.01 -0.28 -0.01 0.01 0.05 21 1 -0.06 -0.15 0.15 0.11 -0.23 0.18 -0.01 -0.03 0.02 22 1 -0.00 0.03 0.25 -0.03 0.05 0.33 -0.01 -0.00 0.03 4 5 6 A A A Frequencies -- 235.1389 285.4592 321.7983 Red. masses -- 1.1622 2.3751 1.6759 Frc consts -- 0.0379 0.1140 0.1023 IR Inten -- 179.0635 5.5571 0.9132 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 -0.03 -0.05 0.01 0.04 -0.02 0.08 2 6 0.01 -0.01 -0.02 -0.01 0.01 -0.00 -0.04 -0.06 -0.11 3 6 -0.00 0.01 0.02 -0.00 0.02 0.00 -0.06 0.04 0.11 4 6 0.00 -0.01 0.02 -0.00 0.04 -0.01 0.03 0.03 -0.10 5 6 -0.00 0.00 -0.01 -0.05 -0.03 -0.01 0.03 -0.02 -0.01 6 6 0.02 0.01 0.01 -0.06 -0.01 -0.01 0.02 0.01 0.06 7 6 -0.01 -0.04 -0.00 0.06 0.23 -0.01 -0.01 0.00 -0.04 8 1 -0.07 -0.15 0.01 -0.03 0.05 0.00 -0.09 0.07 -0.05 9 1 -0.00 0.01 0.11 0.40 0.34 0.19 -0.01 -0.03 -0.11 10 1 0.04 -0.04 -0.11 -0.06 0.54 -0.19 0.03 -0.04 -0.07 11 1 0.02 0.01 0.01 -0.07 0.00 -0.01 0.07 0.04 0.05 12 1 -0.03 -0.02 -0.01 -0.06 -0.03 -0.01 0.10 -0.07 -0.00 13 8 -0.03 0.06 -0.06 0.07 -0.19 0.01 0.00 0.00 0.03 14 1 0.11 -0.53 0.79 0.05 -0.42 0.17 0.01 0.07 -0.01 15 1 0.02 -0.04 0.02 -0.00 0.08 -0.02 0.10 0.23 -0.12 16 1 -0.01 0.01 0.05 0.00 0.02 -0.05 0.02 -0.05 -0.27 17 1 -0.02 0.03 0.02 -0.01 0.02 0.00 -0.33 0.19 0.12 18 1 0.00 -0.00 0.05 -0.00 0.01 0.01 0.03 0.02 0.39 19 1 -0.01 -0.03 -0.02 -0.01 0.01 0.00 -0.28 -0.26 -0.12 20 1 0.02 -0.01 -0.05 -0.04 0.04 0.01 0.05 -0.02 -0.39 21 1 0.03 0.03 -0.01 -0.03 -0.10 0.01 0.15 -0.14 0.10 22 1 0.02 0.01 -0.02 -0.05 -0.03 0.06 0.01 0.03 0.19 7 8 9 A A A Frequencies -- 354.3986 362.4117 432.6232 Red. masses -- 2.0906 3.5192 3.1900 Frc consts -- 0.1547 0.2723 0.3518 IR Inten -- 1.6118 6.5059 1.8282 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 -0.07 0.04 0.02 -0.01 0.16 -0.01 0.01 2 6 0.03 0.01 0.01 0.02 -0.16 0.02 0.19 0.07 -0.06 3 6 -0.01 -0.01 -0.03 0.05 -0.15 0.02 -0.07 0.08 -0.02 4 6 -0.03 0.03 -0.03 -0.04 0.07 -0.00 -0.15 0.14 0.03 5 6 -0.01 -0.07 0.16 0.01 0.16 -0.00 -0.15 0.03 0.02 6 6 0.01 -0.05 0.19 -0.09 0.16 0.00 0.06 0.03 -0.03 7 6 -0.03 0.01 -0.05 -0.21 0.01 0.01 0.03 -0.11 0.01 8 1 -0.29 0.06 -0.07 -0.27 -0.02 0.00 0.04 -0.21 0.02 9 1 0.12 -0.00 -0.11 -0.39 -0.01 -0.00 -0.20 -0.10 0.07 10 1 0.03 0.05 -0.24 -0.09 -0.17 -0.03 0.13 -0.27 0.01 11 1 0.02 -0.21 0.20 -0.12 0.19 -0.00 0.08 0.04 -0.03 12 1 -0.04 -0.26 0.17 0.00 0.19 -0.00 -0.25 0.08 0.01 13 8 0.01 0.01 -0.07 0.21 -0.04 0.01 -0.04 -0.15 0.02 14 1 -0.02 -0.04 -0.10 0.12 -0.23 -0.05 -0.13 -0.19 -0.16 15 1 -0.16 0.25 -0.07 -0.07 0.15 -0.01 -0.21 0.19 0.02 16 1 0.06 -0.06 -0.25 -0.24 0.02 -0.08 -0.07 0.12 -0.04 17 1 0.03 -0.06 -0.03 0.15 -0.23 0.01 -0.12 0.17 -0.02 18 1 -0.03 -0.02 -0.08 -0.01 -0.18 -0.11 -0.13 -0.13 0.08 19 1 0.08 0.01 0.01 -0.03 -0.23 0.02 0.29 0.15 -0.05 20 1 0.03 -0.02 0.05 0.05 -0.15 -0.07 0.18 0.00 0.09 21 1 0.09 0.42 -0.11 0.05 0.08 -0.02 0.23 -0.19 0.04 22 1 -0.03 -0.08 -0.38 0.22 0.02 -0.06 0.09 0.06 0.19 10 11 12 A A A Frequencies -- 447.7301 512.2416 562.0278 Red. masses -- 3.5346 3.0126 1.8305 Frc consts -- 0.4175 0.4657 0.3407 IR Inten -- 1.8297 10.6874 8.1848 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.23 0.05 -0.09 -0.08 -0.01 -0.00 -0.09 -0.03 2 6 -0.11 0.03 0.02 -0.11 -0.03 0.01 0.07 0.03 -0.05 3 6 -0.22 -0.03 -0.06 -0.07 -0.02 0.00 -0.10 0.01 -0.05 4 6 -0.09 -0.16 -0.02 -0.11 0.12 0.01 -0.02 -0.06 -0.02 5 6 0.05 -0.01 -0.04 0.00 0.09 0.13 0.06 0.01 0.04 6 6 0.12 0.09 0.02 0.05 -0.09 -0.09 -0.04 -0.03 0.03 7 6 0.10 -0.02 -0.01 0.17 -0.08 -0.01 -0.07 0.03 0.01 8 1 0.10 -0.03 -0.01 0.35 -0.17 0.01 -0.13 0.07 0.00 9 1 0.02 -0.02 0.00 0.20 -0.04 0.10 0.01 0.02 -0.03 10 1 0.14 -0.08 -0.00 0.08 0.01 0.08 -0.08 0.07 -0.03 11 1 0.21 0.17 0.01 0.08 -0.25 -0.07 -0.12 -0.10 0.03 12 1 0.08 0.02 -0.04 -0.07 0.16 0.12 0.12 -0.01 0.05 13 8 0.11 -0.10 0.03 0.14 0.10 -0.03 0.10 0.09 -0.01 14 1 0.06 -0.15 -0.05 0.08 -0.10 -0.01 0.09 0.02 0.02 15 1 -0.13 -0.40 0.02 -0.26 0.40 -0.03 -0.10 -0.26 0.01 16 1 -0.10 -0.06 0.22 -0.13 -0.01 -0.26 0.00 0.02 0.17 17 1 -0.32 -0.05 -0.05 0.03 -0.07 -0.00 -0.40 0.17 -0.04 18 1 -0.15 0.05 0.03 -0.12 -0.03 -0.12 -0.00 -0.04 0.30 19 1 -0.19 0.09 0.02 -0.16 -0.07 0.01 0.36 0.25 -0.03 20 1 0.04 -0.17 0.00 -0.11 -0.00 -0.04 -0.04 -0.04 0.33 21 1 0.00 0.39 0.02 -0.19 -0.18 0.00 0.08 -0.31 0.00 22 1 0.02 0.15 -0.13 -0.11 -0.04 0.08 -0.05 0.00 0.20 13 14 15 A A A Frequencies -- 773.1103 833.0529 849.8138 Red. masses -- 2.0057 1.7769 1.7110 Frc consts -- 0.7063 0.7265 0.7280 IR Inten -- 3.3642 3.9666 3.7310 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 -0.04 -0.00 0.06 0.09 -0.06 -0.04 0.03 2 6 0.01 0.04 -0.04 0.14 0.06 0.02 -0.04 -0.02 -0.02 3 6 0.01 -0.05 0.04 0.05 -0.03 -0.01 0.14 -0.05 -0.06 4 6 0.03 -0.13 0.04 -0.05 -0.01 -0.04 0.04 -0.04 -0.03 5 6 0.01 -0.08 0.13 -0.01 0.00 0.02 -0.06 0.07 0.08 6 6 0.01 0.05 -0.11 -0.05 -0.11 -0.07 0.01 0.07 0.00 7 6 -0.06 0.04 -0.01 -0.07 -0.01 -0.02 0.05 0.01 -0.02 8 1 0.14 -0.10 0.01 0.21 -0.01 0.01 0.10 -0.12 -0.01 9 1 -0.19 0.10 0.15 0.10 0.04 0.08 -0.15 0.03 0.07 10 1 -0.11 0.04 0.11 -0.30 0.23 0.19 0.13 -0.14 0.01 11 1 0.00 -0.13 -0.09 0.07 -0.17 -0.06 0.12 0.05 0.01 12 1 -0.10 -0.04 0.12 0.02 0.03 0.02 -0.14 0.09 0.07 13 8 -0.02 -0.01 -0.02 0.02 0.03 -0.00 -0.03 -0.02 -0.01 14 1 -0.02 -0.03 -0.02 0.01 -0.02 0.00 -0.11 -0.14 -0.09 15 1 -0.08 0.31 -0.03 -0.16 -0.18 -0.02 -0.18 -0.06 -0.03 16 1 0.12 -0.32 -0.38 -0.05 0.06 0.11 -0.03 -0.05 -0.03 17 1 0.09 -0.01 0.03 -0.18 -0.07 0.00 -0.36 0.21 -0.04 18 1 0.04 0.04 -0.02 0.06 -0.15 0.19 0.36 -0.01 0.48 19 1 0.10 0.03 -0.03 -0.30 -0.09 -0.01 -0.02 0.24 -0.03 20 1 0.04 -0.03 0.03 0.32 0.07 -0.40 -0.17 0.07 0.12 21 1 -0.01 -0.31 0.02 -0.18 0.23 0.06 -0.09 0.18 0.00 22 1 0.04 0.32 0.37 -0.07 -0.03 -0.10 0.02 -0.12 -0.17 16 17 18 A A A Frequencies -- 866.1165 912.6194 933.9680 Red. masses -- 2.2721 1.4948 2.1872 Frc consts -- 1.0042 0.7335 1.1241 IR Inten -- 2.9887 12.2304 19.2777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.06 -0.03 -0.02 0.05 0.08 -0.05 0.16 -0.03 2 6 0.06 0.13 -0.09 -0.01 -0.05 -0.08 -0.00 -0.10 0.00 3 6 0.09 -0.12 0.10 -0.02 -0.04 -0.03 0.01 -0.06 -0.04 4 6 -0.09 -0.06 0.00 0.03 0.04 0.09 0.08 0.14 -0.03 5 6 -0.00 0.05 -0.08 0.02 -0.00 -0.07 0.05 0.05 0.06 6 6 -0.01 -0.01 0.09 -0.01 -0.04 -0.00 -0.07 0.00 0.02 7 6 0.08 -0.05 0.03 -0.04 -0.04 -0.01 0.06 -0.07 -0.01 8 1 -0.20 0.14 -0.01 0.15 0.05 -0.01 0.07 0.04 -0.02 9 1 0.26 -0.12 -0.19 0.21 -0.01 0.00 0.27 -0.07 -0.07 10 1 0.14 -0.02 -0.17 -0.25 0.21 0.12 -0.03 0.08 -0.02 11 1 -0.15 0.12 0.07 0.17 0.12 -0.02 -0.17 -0.19 0.04 12 1 0.04 0.05 -0.08 -0.05 0.08 -0.07 0.07 -0.10 0.06 13 8 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.07 -0.05 -0.03 14 1 0.00 -0.02 -0.01 0.06 0.10 0.08 -0.05 0.01 -0.01 15 1 0.03 0.03 -0.01 0.15 0.33 0.05 0.03 -0.22 0.02 16 1 -0.43 -0.13 -0.09 -0.04 -0.09 -0.18 0.11 0.30 0.31 17 1 0.14 -0.08 0.09 0.04 0.30 -0.05 -0.20 -0.12 -0.02 18 1 0.04 -0.21 0.07 -0.05 -0.18 0.06 0.05 -0.08 0.11 19 1 0.15 0.06 -0.08 0.18 0.32 -0.08 0.15 -0.13 0.02 20 1 -0.04 0.24 -0.06 -0.03 -0.25 0.29 0.05 -0.23 0.10 21 1 0.02 -0.13 0.00 0.09 0.25 0.05 -0.04 -0.25 0.03 22 1 -0.39 0.13 0.18 -0.04 -0.05 -0.13 0.02 0.33 0.34 19 20 21 A A A Frequencies -- 982.7748 990.7456 1021.5749 Red. masses -- 1.5635 1.4105 3.4086 Frc consts -- 0.8898 0.8157 2.0959 IR Inten -- 4.7155 3.3408 138.6821 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.02 -0.01 0.06 0.01 -0.02 0.06 -0.06 -0.03 2 6 -0.04 -0.02 0.05 -0.08 0.00 -0.02 -0.07 0.07 0.03 3 6 0.03 0.07 -0.03 0.05 0.02 0.07 0.01 -0.03 -0.01 4 6 0.00 -0.09 -0.00 -0.04 -0.02 -0.07 -0.08 0.05 0.06 5 6 -0.04 0.07 -0.00 -0.01 0.05 0.00 0.29 0.10 0.04 6 6 -0.05 -0.04 -0.03 0.01 -0.02 0.05 0.13 -0.03 -0.05 7 6 0.00 -0.09 0.05 -0.05 -0.02 -0.06 -0.10 0.03 0.07 8 1 -0.19 0.23 0.00 0.33 -0.10 -0.02 -0.25 0.17 0.04 9 1 0.45 -0.16 -0.22 0.05 0.07 0.15 0.03 -0.01 -0.06 10 1 -0.10 0.17 -0.10 -0.27 0.16 0.22 -0.09 0.09 -0.03 11 1 -0.28 0.06 -0.03 0.30 -0.13 0.06 0.05 -0.12 -0.04 12 1 -0.16 0.25 -0.02 0.10 -0.08 0.02 0.20 0.07 0.02 13 8 0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.12 -0.13 -0.08 14 1 -0.07 -0.13 -0.06 -0.05 -0.08 -0.04 0.11 0.26 0.16 15 1 -0.15 0.08 -0.03 0.02 -0.19 -0.04 -0.33 0.13 0.05 16 1 -0.02 -0.15 -0.15 -0.27 0.05 0.11 -0.32 0.01 0.00 17 1 -0.03 0.10 -0.02 0.12 -0.09 0.06 -0.13 0.03 -0.00 18 1 0.18 0.34 0.03 0.09 0.22 -0.09 0.01 -0.12 0.12 19 1 -0.09 -0.01 0.05 0.21 -0.06 0.00 -0.25 0.18 0.01 20 1 0.03 -0.08 0.00 -0.24 0.14 0.14 -0.14 0.21 -0.06 21 1 0.06 -0.04 0.00 0.40 -0.03 -0.00 -0.11 -0.08 -0.04 22 1 0.27 0.06 0.03 0.05 0.03 0.04 0.19 -0.06 -0.05 22 23 24 A A A Frequencies -- 1056.8146 1074.5712 1084.9599 Red. masses -- 1.9222 1.4336 1.7042 Frc consts -- 1.2649 0.9753 1.1820 IR Inten -- 8.8552 5.0845 1.3260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 0.02 0.04 -0.02 -0.03 0.10 -0.02 0.02 2 6 0.07 0.01 -0.02 -0.05 0.08 -0.00 -0.04 0.10 -0.02 3 6 -0.10 0.01 0.01 -0.02 -0.10 -0.01 -0.07 -0.08 0.02 4 6 0.10 -0.07 -0.02 0.07 0.05 0.02 0.08 -0.02 -0.01 5 6 0.04 0.18 0.05 -0.05 -0.04 -0.00 -0.01 0.09 0.04 6 6 0.05 -0.02 0.02 0.04 0.02 -0.01 -0.10 -0.02 0.00 7 6 -0.03 0.01 0.01 -0.03 -0.04 0.02 0.04 0.01 -0.03 8 1 -0.01 0.02 0.01 -0.02 0.11 0.01 0.07 -0.10 -0.02 9 1 0.02 0.01 0.01 0.17 -0.04 -0.05 -0.07 0.02 0.03 10 1 -0.05 0.03 0.04 -0.13 0.13 0.01 0.09 -0.10 -0.00 11 1 0.23 0.09 0.02 0.11 0.22 -0.03 -0.26 -0.31 0.03 12 1 -0.06 0.38 0.03 -0.24 0.13 -0.02 0.18 -0.02 0.05 13 8 -0.06 -0.04 -0.02 0.02 0.02 0.01 -0.02 0.00 -0.01 14 1 -0.18 -0.25 -0.14 0.01 0.01 0.02 -0.15 -0.20 -0.14 15 1 0.07 0.04 -0.03 -0.09 -0.00 0.02 0.51 0.01 -0.01 16 1 0.22 -0.07 -0.06 0.43 0.07 0.03 -0.08 -0.02 0.01 17 1 0.01 -0.23 0.01 -0.24 -0.39 0.02 0.08 0.01 0.01 18 1 -0.07 0.19 -0.17 -0.07 -0.26 0.07 -0.16 -0.21 -0.05 19 1 0.16 -0.24 -0.01 -0.03 -0.01 0.00 -0.26 0.37 -0.04 20 1 0.18 -0.13 -0.05 -0.25 0.37 -0.05 0.00 0.05 -0.02 21 1 0.05 0.04 0.00 0.24 -0.02 -0.03 -0.00 0.06 0.00 22 1 -0.50 -0.13 -0.06 0.06 0.00 0.00 0.23 -0.04 -0.06 25 26 27 A A A Frequencies -- 1102.3104 1144.3212 1173.6728 Red. masses -- 2.4646 1.4924 2.1759 Frc consts -- 1.7645 1.1514 1.7659 IR Inten -- 18.6969 20.1107 1.6710 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 -0.04 -0.06 -0.00 0.00 -0.03 -0.04 -0.13 2 6 -0.08 -0.01 0.01 0.02 -0.05 -0.03 0.04 0.01 0.11 3 6 0.04 -0.07 -0.02 0.02 0.04 0.04 -0.02 -0.00 -0.10 4 6 0.04 0.06 -0.01 -0.04 -0.01 -0.07 0.02 -0.03 0.07 5 6 -0.12 0.01 -0.07 -0.03 -0.01 0.06 -0.03 0.05 -0.08 6 6 0.18 -0.17 -0.02 0.11 0.05 -0.04 0.06 0.09 0.16 7 6 -0.07 0.09 0.08 -0.05 -0.04 0.05 -0.04 -0.05 -0.07 8 1 -0.35 0.07 0.06 -0.13 0.19 0.03 0.31 -0.03 -0.04 9 1 -0.24 0.04 -0.01 0.23 -0.07 -0.08 0.15 0.04 0.13 10 1 0.07 -0.07 -0.05 -0.13 0.15 -0.03 -0.23 0.12 0.17 11 1 0.16 -0.41 0.00 0.15 0.05 -0.04 0.13 -0.12 0.17 12 1 -0.17 0.05 -0.07 0.23 -0.06 0.07 -0.09 -0.19 -0.07 13 8 0.03 0.03 0.04 -0.00 0.02 0.01 0.01 -0.01 0.02 14 1 -0.07 -0.13 -0.07 -0.22 -0.35 -0.20 0.00 0.00 0.00 15 1 0.20 -0.02 0.00 0.24 -0.13 -0.05 0.22 0.19 0.04 16 1 -0.18 0.07 0.05 0.13 0.06 0.07 -0.10 -0.12 -0.13 17 1 -0.08 0.05 -0.02 0.21 0.23 0.01 -0.12 0.19 -0.10 18 1 0.18 0.14 0.10 -0.17 -0.29 -0.04 0.03 -0.04 0.09 19 1 -0.09 0.13 0.01 -0.00 0.12 -0.03 -0.29 -0.04 0.08 20 1 0.10 -0.29 0.08 -0.12 0.10 0.04 0.14 0.05 -0.19 21 1 -0.08 -0.16 -0.01 -0.32 -0.02 -0.00 -0.27 -0.30 -0.09 22 1 -0.26 0.11 0.11 0.22 0.02 -0.02 0.06 0.08 0.12 28 29 30 A A A Frequencies -- 1229.1418 1246.5725 1275.1433 Red. masses -- 1.5114 1.2863 1.2708 Frc consts -- 1.3453 1.1776 1.2175 IR Inten -- 0.1303 39.1190 1.7016 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.02 0.02 0.00 -0.04 0.05 -0.00 -0.05 2 6 -0.01 0.06 -0.03 -0.03 0.02 0.07 -0.04 -0.01 0.01 3 6 -0.02 -0.06 0.04 0.02 -0.02 -0.06 0.04 -0.00 0.08 4 6 0.04 0.05 -0.02 -0.03 0.03 0.06 -0.03 -0.00 -0.05 5 6 -0.03 -0.05 0.08 0.03 -0.06 0.01 0.02 -0.00 -0.02 6 6 0.02 0.10 -0.05 -0.03 -0.03 -0.03 0.01 -0.01 0.06 7 6 -0.01 -0.05 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.05 8 1 0.02 0.11 -0.00 0.01 -0.03 -0.00 0.12 -0.06 -0.03 9 1 0.16 -0.05 -0.04 -0.02 0.01 -0.01 -0.02 0.05 0.08 10 1 -0.11 0.12 -0.03 0.02 -0.03 0.01 -0.05 -0.01 0.09 11 1 0.04 0.32 -0.06 0.03 0.40 -0.06 -0.20 0.17 0.04 12 1 -0.04 -0.27 0.09 0.53 0.01 0.04 -0.02 0.22 -0.03 13 8 0.00 -0.00 -0.00 -0.02 0.03 0.00 -0.00 -0.00 -0.00 14 1 0.08 0.12 0.07 -0.25 -0.37 -0.23 -0.01 -0.02 -0.01 15 1 0.10 -0.08 0.00 0.05 0.12 0.05 -0.35 -0.11 -0.03 16 1 -0.34 0.07 0.10 -0.08 -0.01 -0.02 0.42 0.07 0.04 17 1 0.00 -0.13 0.04 -0.10 0.11 -0.05 0.22 0.14 0.07 18 1 0.17 0.39 -0.05 0.07 -0.04 0.11 -0.07 -0.16 0.01 19 1 -0.11 0.21 -0.05 -0.06 -0.13 0.07 -0.26 0.36 -0.02 20 1 0.27 -0.33 0.01 0.08 -0.06 -0.04 0.15 -0.29 0.07 21 1 -0.15 -0.02 -0.03 0.33 -0.04 -0.02 -0.06 -0.11 -0.04 22 1 -0.19 -0.11 -0.08 -0.24 0.01 0.03 -0.26 -0.00 0.02 31 32 33 A A A Frequencies -- 1290.3188 1323.9393 1338.8885 Red. masses -- 1.2940 1.3323 1.2497 Frc consts -- 1.2693 1.3759 1.3199 IR Inten -- 17.0578 2.8535 1.2409 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 -0.06 0.01 -0.05 -0.04 -0.02 -0.03 2 6 -0.01 -0.01 0.08 0.03 0.01 -0.00 -0.00 0.02 0.01 3 6 0.01 0.00 -0.03 -0.03 0.01 0.02 0.01 -0.00 0.02 4 6 -0.02 -0.02 -0.07 0.06 0.01 -0.03 -0.00 -0.01 0.02 5 6 -0.02 0.02 0.08 0.02 -0.04 0.02 -0.01 0.05 -0.05 6 6 -0.03 -0.00 -0.04 -0.04 -0.09 0.05 -0.08 0.04 -0.03 7 6 0.01 -0.00 0.02 0.01 0.03 -0.00 0.01 -0.00 0.06 8 1 -0.06 0.03 0.01 -0.05 -0.08 0.01 -0.06 0.03 0.04 9 1 -0.02 -0.03 -0.05 -0.05 0.02 -0.01 0.09 -0.08 -0.14 10 1 0.02 0.02 -0.05 0.06 -0.08 0.05 0.12 -0.03 -0.15 11 1 0.17 0.11 -0.04 0.39 0.41 0.01 0.60 -0.31 0.00 12 1 -0.25 0.10 0.06 -0.16 0.34 -0.01 0.12 -0.33 -0.02 13 8 0.01 -0.03 -0.02 -0.01 0.01 -0.00 0.00 0.00 0.01 14 1 0.22 0.31 0.19 -0.03 -0.04 -0.03 -0.01 -0.02 -0.01 15 1 0.38 -0.11 -0.05 -0.10 -0.06 -0.02 -0.25 0.01 0.01 16 1 -0.04 0.01 0.02 -0.33 0.01 0.03 0.24 -0.02 -0.03 17 1 0.14 0.42 -0.05 0.05 -0.02 0.01 0.07 -0.03 0.03 18 1 -0.10 -0.25 0.03 -0.06 -0.01 -0.05 -0.00 -0.03 0.03 19 1 -0.12 -0.08 0.07 -0.09 0.15 -0.02 -0.12 0.14 -0.00 20 1 0.00 0.04 -0.04 0.09 -0.05 -0.05 0.18 -0.21 -0.01 21 1 0.36 -0.02 -0.02 -0.06 -0.11 -0.03 0.26 -0.02 -0.02 22 1 -0.25 0.01 0.04 0.53 0.11 0.05 0.09 0.01 -0.00 34 35 36 A A A Frequencies -- 1353.8614 1366.7577 1373.7184 Red. masses -- 1.2711 1.3658 1.4611 Frc consts -- 1.3727 1.5032 1.6245 IR Inten -- 4.6971 0.7128 3.0020 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.11 -0.04 0.00 -0.07 0.01 -0.00 2 6 0.02 -0.02 -0.02 -0.01 0.03 0.00 0.11 -0.09 0.02 3 6 0.02 -0.02 -0.00 0.05 0.07 -0.00 -0.08 -0.06 0.02 4 6 -0.13 -0.00 0.02 -0.03 -0.00 -0.00 0.03 0.03 -0.00 5 6 -0.02 -0.00 0.02 0.02 -0.05 0.00 -0.00 -0.03 -0.01 6 6 -0.03 -0.01 0.03 0.06 0.05 -0.00 0.04 0.02 -0.02 7 6 0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.00 0.00 8 1 -0.04 -0.02 0.00 0.08 0.05 -0.00 0.02 0.02 0.00 9 1 -0.03 -0.00 -0.00 0.05 0.02 0.04 0.00 0.00 0.01 10 1 0.01 -0.01 0.01 -0.01 -0.00 -0.03 0.00 0.00 -0.03 11 1 0.20 0.03 0.03 -0.29 -0.26 0.02 -0.18 -0.14 -0.01 12 1 0.30 0.33 0.02 -0.13 0.27 -0.02 0.05 0.06 -0.02 13 8 0.00 -0.02 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 14 1 0.12 0.17 0.10 -0.03 -0.04 -0.03 -0.03 -0.05 -0.03 15 1 0.47 0.10 0.01 0.21 0.00 -0.00 -0.15 -0.01 0.01 16 1 0.39 0.03 0.02 -0.11 -0.01 -0.00 -0.03 0.04 0.03 17 1 -0.14 -0.23 0.02 -0.14 -0.32 0.03 0.16 0.18 -0.01 18 1 0.21 0.34 0.01 -0.05 -0.17 0.04 0.14 0.42 -0.05 19 1 -0.02 0.19 -0.04 -0.09 0.08 -0.01 -0.35 0.36 -0.03 20 1 -0.00 0.02 -0.04 0.25 -0.34 0.04 -0.20 0.36 -0.05 21 1 -0.13 -0.04 -0.01 0.50 0.08 0.00 0.42 0.05 0.01 22 1 0.09 0.03 0.02 0.21 -0.02 -0.02 -0.04 0.04 0.03 37 38 39 A A A Frequencies -- 1376.0128 1394.6766 1408.0971 Red. masses -- 1.4308 1.3674 1.2560 Frc consts -- 1.5961 1.5671 1.4672 IR Inten -- 2.2921 9.6422 7.0567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.02 0.05 -0.00 -0.01 0.05 0.00 -0.00 2 6 -0.03 0.11 -0.00 0.00 -0.03 0.00 -0.00 -0.02 -0.00 3 6 -0.03 -0.12 0.00 -0.00 0.04 -0.00 0.00 0.01 -0.00 4 6 -0.00 0.04 -0.01 0.06 0.01 0.01 0.01 0.01 -0.00 5 6 -0.01 -0.04 -0.01 -0.04 -0.08 -0.00 0.01 -0.06 0.00 6 6 0.02 0.03 0.02 -0.05 0.08 0.01 -0.02 0.04 0.01 7 6 -0.01 -0.01 -0.00 0.06 -0.05 0.00 -0.10 0.04 0.04 8 1 0.02 0.04 -0.00 -0.23 0.22 -0.03 0.47 -0.19 0.08 9 1 0.03 0.01 0.03 -0.20 -0.00 0.13 0.43 -0.05 -0.24 10 1 -0.01 -0.00 -0.00 -0.13 0.22 0.04 0.27 -0.32 -0.26 11 1 -0.03 -0.21 0.04 0.22 -0.35 0.05 0.10 -0.15 0.02 12 1 0.14 0.35 -0.02 0.27 0.48 -0.01 -0.01 0.28 -0.01 13 8 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 14 1 0.02 0.02 0.01 0.03 0.04 0.03 -0.01 0.00 -0.01 15 1 -0.12 -0.12 0.00 -0.16 -0.07 0.01 0.01 -0.05 0.01 16 1 0.16 0.05 -0.02 -0.28 -0.06 -0.07 -0.14 -0.01 -0.02 17 1 0.21 0.51 -0.04 -0.04 -0.09 0.00 -0.04 -0.01 -0.00 18 1 0.12 0.17 0.00 -0.10 -0.15 -0.01 -0.03 -0.03 -0.03 19 1 0.23 -0.43 0.03 -0.05 0.06 0.00 0.00 0.02 -0.00 20 1 0.14 -0.12 -0.01 -0.07 0.05 0.02 -0.08 0.07 0.01 21 1 -0.01 0.12 -0.00 -0.12 0.02 -0.01 -0.16 0.04 -0.01 22 1 0.28 -0.00 0.03 -0.26 -0.01 0.03 -0.20 0.01 0.05 40 41 42 A A A Frequencies -- 1416.3507 1480.3327 1484.2387 Red. masses -- 1.6160 1.0776 1.0967 Frc consts -- 1.9100 1.3914 1.4234 IR Inten -- 6.8917 3.4757 8.8093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.00 -0.05 -0.03 0.01 0.04 0.02 2 6 -0.00 0.00 -0.00 0.03 0.01 -0.02 0.03 0.03 -0.03 3 6 -0.01 0.03 -0.00 0.02 0.00 0.01 -0.03 0.01 -0.03 4 6 0.08 -0.03 0.01 -0.00 0.01 0.01 -0.02 0.03 0.01 5 6 -0.16 0.07 0.02 -0.00 0.01 0.00 0.02 -0.01 0.00 6 6 0.07 -0.04 0.00 0.01 0.00 -0.00 -0.01 0.01 0.00 7 6 -0.03 0.01 0.00 0.02 0.02 0.00 0.00 0.01 -0.00 8 1 0.14 -0.09 0.02 -0.17 -0.35 0.01 -0.04 -0.07 0.00 9 1 0.07 -0.01 -0.07 0.03 -0.09 -0.26 0.04 -0.01 -0.04 10 1 0.03 -0.05 -0.05 -0.12 0.07 0.22 -0.01 -0.02 0.06 11 1 -0.19 0.16 -0.02 -0.01 0.02 -0.00 0.02 -0.01 0.00 12 1 0.68 -0.04 0.08 0.02 -0.04 0.01 -0.05 0.02 -0.00 13 8 0.01 -0.04 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 0.24 0.34 0.21 0.01 0.01 0.01 -0.01 -0.02 -0.01 15 1 -0.22 0.01 0.00 0.02 -0.16 0.03 0.07 -0.24 0.04 16 1 -0.07 -0.07 -0.04 0.01 -0.07 -0.16 0.01 -0.08 -0.22 17 1 0.09 -0.10 0.00 -0.16 0.02 0.01 0.32 -0.18 -0.03 18 1 -0.07 -0.16 0.08 -0.04 0.01 -0.15 0.12 0.00 0.35 19 1 -0.03 -0.02 -0.00 -0.28 -0.14 -0.03 -0.33 -0.28 -0.04 20 1 0.02 -0.05 0.03 -0.07 -0.05 0.30 -0.13 -0.03 0.41 21 1 0.09 -0.05 0.01 -0.04 0.44 -0.08 -0.01 -0.32 0.06 22 1 0.15 0.01 -0.03 -0.02 0.17 0.41 0.01 -0.11 -0.30 43 44 45 A A A Frequencies -- 1486.7589 1487.7108 1497.7712 Red. masses -- 1.0847 1.0729 1.0939 Frc consts -- 1.4126 1.3990 1.4458 IR Inten -- 11.5436 8.4349 6.1668 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.01 -0.01 -0.01 0.01 -0.03 -0.01 2 6 0.00 0.01 -0.01 0.03 0.01 -0.02 -0.03 -0.02 0.02 3 6 -0.03 0.01 -0.03 0.01 0.00 0.01 -0.04 0.02 -0.02 4 6 0.00 -0.05 -0.03 -0.01 0.00 0.01 -0.01 0.04 0.02 5 6 0.00 -0.01 -0.00 -0.00 0.02 0.00 0.01 0.01 0.00 6 6 -0.00 0.00 0.00 -0.01 -0.04 -0.00 0.00 -0.01 -0.01 7 6 0.00 -0.00 0.00 -0.02 -0.04 -0.00 -0.01 -0.00 -0.02 8 1 0.01 0.00 0.00 0.23 0.54 -0.03 -0.08 0.09 -0.02 9 1 -0.02 -0.01 -0.01 -0.09 0.14 0.41 0.12 0.08 0.15 10 1 -0.00 0.02 -0.02 0.17 -0.10 -0.33 0.04 -0.15 0.11 11 1 0.02 -0.02 0.00 0.03 0.10 -0.01 -0.01 0.03 -0.01 12 1 -0.03 0.04 -0.01 0.01 -0.06 0.00 -0.02 -0.05 0.00 13 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.01 15 1 -0.03 0.50 -0.09 0.02 -0.08 0.02 0.05 -0.33 0.06 16 1 -0.04 0.20 0.47 0.03 -0.04 -0.09 0.01 -0.12 -0.32 17 1 0.36 -0.15 -0.03 -0.11 0.01 0.01 0.35 -0.18 -0.03 18 1 0.11 -0.04 0.37 -0.02 0.01 -0.10 0.10 -0.02 0.37 19 1 -0.09 -0.10 -0.01 -0.24 -0.15 -0.03 0.25 0.20 0.02 20 1 -0.04 -0.02 0.12 -0.08 -0.03 0.28 0.07 0.04 -0.30 21 1 -0.06 0.24 -0.05 -0.04 0.19 -0.04 -0.02 0.28 -0.05 22 1 -0.02 0.09 0.23 0.03 0.09 0.19 -0.03 0.10 0.26 46 47 48 A A A Frequencies -- 1499.8082 2961.7859 2986.8030 Red. masses -- 1.0483 1.0814 1.0774 Frc consts -- 1.3893 5.5894 5.6629 IR Inten -- 11.1024 41.1876 9.4300 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 0.01 0.04 2 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 3 6 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 0.01 -0.02 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.01 5 6 -0.01 -0.00 0.00 0.01 -0.00 -0.08 0.00 -0.00 -0.01 6 6 -0.01 0.01 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.06 7 6 -0.01 0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.01 8 1 -0.36 0.08 -0.05 -0.00 0.00 -0.01 0.00 -0.00 -0.05 9 1 0.47 0.17 0.31 -0.00 -0.02 0.01 0.00 0.04 -0.01 10 1 0.09 -0.46 0.45 0.01 0.01 0.01 -0.04 -0.03 -0.02 11 1 0.05 -0.06 -0.02 0.00 -0.02 -0.22 -0.01 0.07 0.76 12 1 0.04 -0.00 0.00 -0.06 0.04 0.96 -0.01 0.01 0.13 13 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 0.03 0.05 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 15 1 -0.03 0.13 -0.02 -0.00 -0.01 -0.09 -0.00 -0.02 -0.13 16 1 -0.01 0.04 0.12 0.00 0.04 -0.02 0.00 -0.03 0.02 17 1 -0.10 0.05 0.01 0.00 -0.00 -0.03 0.00 0.00 0.04 18 1 -0.03 -0.00 -0.11 -0.01 0.01 0.01 0.01 -0.00 -0.01 19 1 -0.07 -0.04 -0.00 -0.00 0.00 0.03 -0.01 0.00 0.07 20 1 -0.02 -0.00 0.07 -0.00 -0.00 -0.00 0.03 0.03 0.01 21 1 0.03 -0.04 0.01 0.00 -0.00 -0.04 0.01 -0.07 -0.58 22 1 -0.03 -0.02 -0.06 0.00 -0.03 0.01 0.01 -0.10 0.06 49 50 51 A A A Frequencies -- 2996.5289 3001.0746 3004.9806 Red. masses -- 1.0731 1.0683 1.0633 Frc consts -- 5.6769 5.6688 5.6572 IR Inten -- 53.9245 41.3658 42.0341 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 -0.00 0.02 0.01 0.00 -0.01 -0.00 2 6 -0.01 -0.00 0.03 -0.01 -0.01 0.04 0.03 0.02 -0.03 3 6 0.00 -0.00 -0.01 -0.01 0.00 -0.05 -0.02 0.01 -0.04 4 6 0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 0.01 0.03 5 6 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.00 -0.04 -0.00 0.00 0.02 -0.00 -0.00 0.00 7 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 0.01 -0.01 -0.15 -0.00 0.00 0.06 0.00 -0.00 -0.02 9 1 0.00 -0.03 0.02 -0.00 0.01 -0.01 0.00 -0.02 0.01 10 1 0.03 0.02 0.02 -0.01 -0.00 -0.00 0.01 0.01 0.01 11 1 -0.01 0.04 0.48 0.00 -0.02 -0.24 0.00 -0.00 -0.03 12 1 -0.01 0.01 0.14 0.00 -0.00 -0.04 -0.00 -0.00 -0.02 13 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.00 -0.02 -0.13 0.00 -0.01 -0.07 0.00 -0.05 -0.37 16 1 -0.00 -0.01 0.01 -0.01 0.04 -0.02 0.00 -0.07 0.04 17 1 0.01 0.01 0.18 0.03 0.03 0.62 0.02 0.03 0.58 18 1 -0.01 0.00 0.00 0.11 -0.06 -0.06 0.23 -0.11 -0.10 19 1 0.03 -0.02 -0.44 0.04 -0.02 -0.57 -0.03 0.02 0.51 20 1 0.03 0.02 0.02 0.14 0.11 0.07 -0.29 -0.21 -0.14 21 1 -0.01 0.08 0.63 0.00 -0.03 -0.28 -0.00 0.01 0.10 22 1 -0.02 0.21 -0.11 0.02 -0.24 0.12 -0.01 0.13 -0.06 52 53 54 A A A Frequencies -- 3010.4116 3013.7791 3042.2339 Red. masses -- 1.0619 1.0375 1.0950 Frc consts -- 5.6703 5.5521 5.9711 IR Inten -- 101.1760 63.7496 89.9115 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 0.01 -0.06 0.06 2 6 0.01 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 3 6 -0.02 0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 4 6 0.00 -0.04 -0.05 -0.00 0.00 0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 7 6 0.00 -0.00 0.00 0.04 -0.02 -0.03 -0.00 0.00 -0.01 8 1 -0.00 0.00 0.00 -0.03 0.05 0.69 -0.00 0.00 0.07 9 1 0.00 0.02 -0.01 -0.02 0.44 -0.19 -0.00 -0.04 0.02 10 1 -0.02 -0.01 -0.01 -0.41 -0.27 -0.18 0.01 0.01 0.00 11 1 -0.00 0.01 0.14 0.00 0.00 0.07 -0.00 -0.01 -0.11 12 1 -0.01 0.00 0.10 -0.00 -0.00 0.04 0.00 0.00 -0.01 13 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 -0.00 0.09 0.76 -0.00 -0.01 -0.05 0.00 -0.00 -0.02 16 1 -0.03 0.40 -0.20 0.00 -0.00 0.00 -0.00 0.06 -0.03 17 1 0.01 0.02 0.24 0.00 -0.00 0.00 0.01 0.00 0.09 18 1 0.24 -0.12 -0.10 -0.02 0.01 0.01 -0.14 0.07 0.05 19 1 -0.00 0.00 0.10 0.00 -0.00 -0.02 0.00 -0.01 -0.07 20 1 -0.09 -0.07 -0.04 -0.03 -0.02 -0.01 0.17 0.12 0.07 21 1 -0.00 0.00 0.02 -0.00 0.01 0.11 0.01 -0.05 -0.30 22 1 -0.01 0.08 -0.04 -0.00 0.03 -0.02 -0.08 0.80 -0.37 55 56 57 A A A Frequencies -- 3046.5667 3051.3654 3056.1014 Red. masses -- 1.0966 1.0953 1.1018 Frc consts -- 5.9970 6.0087 6.0628 IR Inten -- 91.2600 85.6633 109.8458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 -0.05 -0.04 -0.05 0.00 0.00 0.02 0.01 0.01 0.01 3 6 -0.02 0.01 0.00 -0.06 0.03 0.05 -0.01 0.01 0.03 4 6 0.00 -0.01 0.01 -0.00 0.03 -0.01 0.00 -0.06 0.06 5 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 6 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 7 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 -0.00 0.00 0.00 -0.00 0.00 0.03 0.00 -0.00 -0.00 9 1 -0.00 0.02 -0.01 -0.00 -0.01 0.00 0.00 -0.02 0.01 10 1 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 11 1 0.00 0.00 0.02 -0.00 -0.00 -0.03 -0.00 -0.00 -0.03 12 1 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 -0.09 13 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 14 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 1 0.00 -0.01 -0.10 -0.00 0.00 -0.00 0.00 -0.07 -0.43 16 1 -0.01 0.11 -0.05 0.02 -0.33 0.15 -0.05 0.72 -0.33 17 1 -0.00 0.00 0.05 -0.03 -0.01 -0.30 -0.02 -0.01 -0.26 18 1 0.25 -0.12 -0.09 0.70 -0.35 -0.26 0.17 -0.09 -0.06 19 1 -0.03 0.01 0.35 0.02 -0.01 -0.22 0.01 -0.00 -0.13 20 1 0.64 0.48 0.27 -0.06 -0.04 -0.02 -0.12 -0.09 -0.05 21 1 -0.01 0.03 0.18 0.00 -0.01 -0.08 0.00 -0.01 -0.05 22 1 0.01 -0.07 0.03 -0.02 0.16 -0.07 -0.00 0.01 -0.00 58 59 60 A A A Frequencies -- 3071.2078 3076.9724 3819.4427 Red. masses -- 1.1003 1.1008 1.0664 Frc consts -- 6.1147 6.1405 9.1659 IR Inten -- 74.3786 54.7623 47.0788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 7 6 -0.04 -0.01 -0.08 -0.03 -0.08 0.02 0.00 -0.00 -0.00 8 1 -0.05 0.04 0.67 0.00 -0.03 -0.16 0.00 0.00 0.00 9 1 0.00 -0.27 0.09 -0.05 0.76 -0.32 -0.00 -0.00 -0.00 10 1 0.53 0.35 0.21 0.42 0.26 0.19 0.00 0.00 -0.00 11 1 -0.00 0.01 0.12 0.00 -0.00 -0.03 -0.00 -0.00 -0.00 12 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 13 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 0.02 0.02 14 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.88 -0.31 -0.36 15 1 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 16 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 17 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 1 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.03 0.00 -0.00 -0.01 0.00 -0.00 0.00 22 1 0.00 -0.05 0.02 -0.00 0.03 -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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 114.10447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 677.171311 941.184928 1494.328936 X 0.996425 -0.084260 -0.006127 Y 0.084241 0.996440 -0.003373 Z 0.006389 0.002845 0.999976 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12791 0.09203 0.05796 Rotational constants (GHZ): 2.66512 1.91752 1.20773 Zero-point vibrational energy 528112.1 (Joules/Mol) 126.22181 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 163.92 264.63 304.98 338.31 410.71 (Kelvin) 463.00 509.90 521.43 622.45 644.18 737.00 808.63 1112.33 1198.58 1222.69 1246.15 1313.06 1343.77 1413.99 1425.46 1469.82 1520.52 1546.07 1561.02 1585.98 1646.42 1688.65 1768.46 1793.54 1834.65 1856.48 1904.85 1926.36 1947.90 1966.46 1976.47 1979.78 2006.63 2025.94 2037.81 2129.87 2135.49 2139.11 2140.48 2154.96 2157.89 4261.35 4297.34 4311.34 4317.88 4323.50 4331.31 4336.16 4377.10 4383.33 4390.23 4397.05 4418.78 4427.08 5495.33 Zero-point correction= 0.201147 (Hartree/Particle) Thermal correction to Energy= 0.209603 Thermal correction to Enthalpy= 0.210547 Thermal correction to Gibbs Free Energy= 0.168874 Sum of electronic and zero-point Energies= -350.324821 Sum of electronic and thermal Energies= -350.316365 Sum of electronic and thermal Enthalpies= -350.315421 Sum of electronic and thermal Free Energies= -350.357094 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 131.528 33.266 87.708 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.111 Rotational 0.889 2.981 28.345 Vibrational 129.750 27.305 19.252 Vibration 1 0.607 1.938 3.201 Vibration 2 0.631 1.862 2.288 Vibration 3 0.643 1.823 2.027 Vibration 4 0.655 1.787 1.839 Vibration 5 0.683 1.701 1.501 Vibration 6 0.707 1.632 1.301 Vibration 7 0.730 1.566 1.147 Vibration 8 0.736 1.550 1.112 Vibration 9 0.794 1.399 0.850 Vibration 10 0.807 1.366 0.803 Vibration 11 0.867 1.223 0.628 Vibration 12 0.918 1.113 0.520 Q Log10(Q) Ln(Q) Total Bot 0.210646D-77 -77.676447 -178.856629 Total V=0 0.699502D+15 14.844789 34.181390 Vib (Bot) 0.125861D-90 -90.900110 -209.305239 Vib (Bot) 1 0.179614D+01 0.254341 0.585642 Vib (Bot) 2 0.109050D+01 0.037625 0.086635 Vib (Bot) 3 0.936250D+00 -0.028608 -0.065873 Vib (Bot) 4 0.835724D+00 -0.077937 -0.179457 Vib (Bot) 5 0.671562D+00 -0.172914 -0.398149 Vib (Bot) 6 0.583532D+00 -0.233935 -0.538655 Vib (Bot) 7 0.519106D+00 -0.284744 -0.655648 Vib (Bot) 8 0.504938D+00 -0.296762 -0.683320 Vib (Bot) 9 0.401923D+00 -0.395857 -0.911494 Vib (Bot) 10 0.383719D+00 -0.415987 -0.957845 Vib (Bot) 11 0.317348D+00 -0.498464 -1.147757 Vib (Bot) 12 0.275992D+00 -0.559104 -1.287384 Vib (V=0) 0.417951D+02 1.621126 3.732780 Vib (V=0) 1 0.236444D+01 0.373728 0.860541 Vib (V=0) 2 0.169966D+01 0.230362 0.530429 Vib (V=0) 3 0.156140D+01 0.193513 0.445581 Vib (V=0) 4 0.147388D+01 0.168461 0.387896 Vib (V=0) 5 0.133725D+01 0.126214 0.290619 Vib (V=0) 6 0.126845D+01 0.103272 0.237793 Vib (V=0) 7 0.122074D+01 0.086624 0.199460 Vib (V=0) 8 0.121061D+01 0.083003 0.191122 Vib (V=0) 9 0.114152D+01 0.057482 0.132357 Vib (V=0) 10 0.113027D+01 0.053182 0.122456 Vib (V=0) 11 0.109221D+01 0.038305 0.088201 Vib (V=0) 12 0.107111D+01 0.029836 0.068699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.479080D+08 7.680408 17.684793 Rotational 0.349346D+06 5.543255 12.763817 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004827 -0.000003395 0.000001496 2 6 -0.000003683 -0.000003808 -0.000003451 3 6 -0.000008488 -0.000004041 -0.000000480 4 6 0.000004615 0.000005207 -0.000000362 5 6 -0.000017363 -0.000004034 0.000002949 6 6 0.000023125 0.000006013 -0.000007645 7 6 0.000003745 -0.000010054 0.000012993 8 1 0.000010134 0.000001796 0.000001642 9 1 0.000008367 0.000001777 -0.000005820 10 1 0.000009890 0.000001800 -0.000003025 11 1 -0.000002979 -0.000001739 -0.000005143 12 1 0.000004864 0.000001156 0.000008252 13 8 0.000003883 0.000010597 0.000007846 14 1 0.000001748 -0.000000359 0.000008611 15 1 -0.000007431 0.000002488 -0.000002723 16 1 -0.000005162 0.000003617 0.000003792 17 1 -0.000005289 -0.000000980 0.000003313 18 1 -0.000008482 0.000002369 -0.000001582 19 1 -0.000005017 -0.000002396 -0.000007795 20 1 -0.000007433 -0.000002259 -0.000006918 21 1 0.000004186 0.000000240 0.000000085 22 1 0.000001595 -0.000003995 -0.000006035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023125 RMS 0.000006387 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012321 RMS 0.000002640 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 --- 0.00190 0.00229 0.00404 0.00423 0.00493 Eigenvalues --- 0.01506 0.01561 0.03283 0.03616 0.03811 Eigenvalues --- 0.03847 0.03874 0.03934 0.04132 0.04449 Eigenvalues --- 0.04530 0.04759 0.04938 0.05256 0.05512 Eigenvalues --- 0.05967 0.06448 0.06510 0.07010 0.07106 Eigenvalues --- 0.07685 0.08139 0.08595 0.10108 0.11805 Eigenvalues --- 0.12108 0.12918 0.14428 0.15326 0.16259 Eigenvalues --- 0.17902 0.19516 0.20939 0.23736 0.24314 Eigenvalues --- 0.24878 0.26987 0.27082 0.27804 0.28951 Eigenvalues --- 0.30317 0.31879 0.31983 0.32055 0.32130 Eigenvalues --- 0.32277 0.32731 0.32854 0.33006 0.33080 Eigenvalues --- 0.33194 0.33422 0.33943 0.34501 0.52494 Angle between quadratic step and forces= 75.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014186 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89354 -0.00001 0.00000 -0.00002 -0.00002 2.89352 R2 2.90846 0.00001 0.00000 0.00004 0.00004 2.90850 R3 2.07412 -0.00000 0.00000 -0.00000 -0.00000 2.07411 R4 2.06775 0.00000 0.00000 0.00000 0.00000 2.06775 R5 2.89457 0.00000 0.00000 -0.00000 -0.00000 2.89457 R6 2.07198 -0.00000 0.00000 -0.00000 -0.00000 2.07197 R7 2.06719 0.00000 0.00000 0.00000 0.00000 2.06720 R8 2.89511 0.00001 0.00000 0.00003 0.00003 2.89514 R9 2.07188 0.00000 0.00000 0.00000 0.00000 2.07189 R10 2.06632 -0.00000 0.00000 -0.00001 -0.00001 2.06631 R11 2.88094 -0.00001 0.00000 -0.00003 -0.00003 2.88091 R12 2.07160 -0.00000 0.00000 0.00000 0.00000 2.07160 R13 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R14 2.90517 -0.00001 0.00000 -0.00006 -0.00006 2.90511 R15 2.07811 0.00000 0.00000 0.00000 0.00000 2.07812 R16 2.72185 0.00000 0.00000 0.00004 0.00004 2.72189 R17 2.89425 -0.00001 0.00000 -0.00004 -0.00004 2.89421 R18 2.07488 0.00000 0.00000 0.00000 0.00000 2.07488 R19 2.06863 -0.00000 0.00000 -0.00001 -0.00001 2.06862 R20 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R21 2.06537 0.00000 0.00000 0.00002 0.00002 2.06539 R22 1.82164 -0.00000 0.00000 -0.00000 -0.00000 1.82164 A1 1.96547 -0.00000 0.00000 0.00001 0.00001 1.96549 A2 1.90814 -0.00000 0.00000 -0.00003 -0.00003 1.90811 A3 1.92549 -0.00000 0.00000 0.00001 0.00001 1.92550 A4 1.90115 0.00000 0.00000 -0.00001 -0.00001 1.90113 A5 1.90446 0.00000 0.00000 0.00001 0.00001 1.90447 A6 1.85575 0.00000 0.00000 0.00001 0.00001 1.85575 A7 1.93973 -0.00000 0.00000 -0.00003 -0.00003 1.93970 A8 1.90794 -0.00000 0.00000 -0.00000 -0.00000 1.90794 A9 1.92140 -0.00000 0.00000 -0.00001 -0.00001 1.92139 A10 1.90744 0.00000 0.00000 0.00000 0.00000 1.90744 A11 1.92452 0.00000 0.00000 0.00004 0.00004 1.92456 A12 1.86105 -0.00000 0.00000 0.00000 0.00000 1.86105 A13 1.94081 0.00000 0.00000 -0.00001 -0.00001 1.94080 A14 1.90729 -0.00000 0.00000 -0.00001 -0.00001 1.90728 A15 1.92938 0.00000 0.00000 0.00001 0.00001 1.92939 A16 1.90935 0.00000 0.00000 0.00003 0.00003 1.90938 A17 1.91598 -0.00000 0.00000 -0.00003 -0.00003 1.91595 A18 1.85915 0.00000 0.00000 0.00000 0.00000 1.85916 A19 1.95269 -0.00000 0.00000 0.00002 0.00002 1.95271 A20 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A21 1.93191 0.00000 0.00000 0.00003 0.00003 1.93194 A22 1.89012 -0.00000 0.00000 -0.00005 -0.00005 1.89007 A23 1.90356 -0.00000 0.00000 -0.00002 -0.00002 1.90354 A24 1.86724 0.00000 0.00000 0.00002 0.00002 1.86725 A25 1.95449 0.00000 0.00000 0.00004 0.00004 1.95453 A26 1.90004 -0.00000 0.00000 -0.00001 -0.00001 1.90002 A27 1.86100 -0.00000 0.00000 -0.00005 -0.00005 1.86094 A28 1.89120 0.00000 0.00000 0.00004 0.00004 1.89124 A29 1.96042 0.00000 0.00000 -0.00002 -0.00002 1.96040 A30 1.89522 0.00000 0.00000 -0.00000 -0.00000 1.89521 A31 1.91686 0.00000 0.00000 0.00004 0.00004 1.91689 A32 1.93742 -0.00000 0.00000 -0.00004 -0.00004 1.93739 A33 1.88712 -0.00000 0.00000 -0.00002 -0.00002 1.88710 A34 1.96292 -0.00000 0.00000 0.00001 0.00001 1.96292 A35 1.86394 0.00000 0.00000 0.00002 0.00002 1.86396 A36 1.89244 0.00000 0.00000 -0.00001 -0.00001 1.89244 A37 1.93735 -0.00000 0.00000 -0.00000 -0.00000 1.93734 A38 1.92993 0.00000 0.00000 0.00002 0.00002 1.92995 A39 1.96046 0.00000 0.00000 0.00002 0.00002 1.96048 A40 1.87881 0.00000 0.00000 0.00003 0.00003 1.87884 A41 1.88638 -0.00000 0.00000 -0.00003 -0.00003 1.88635 A42 1.86753 -0.00000 0.00000 -0.00004 -0.00004 1.86749 A43 1.89788 -0.00001 0.00000 -0.00003 -0.00003 1.89786 D1 -0.96192 0.00000 0.00000 -0.00003 -0.00003 -0.96195 D2 1.14499 0.00000 0.00000 -0.00004 -0.00004 1.14495 D3 -3.09940 -0.00000 0.00000 -0.00005 -0.00005 -3.09945 D4 1.15394 0.00000 0.00000 -0.00005 -0.00005 1.15389 D5 -3.02233 -0.00000 0.00000 -0.00007 -0.00007 -3.02240 D6 -0.98354 -0.00000 0.00000 -0.00007 -0.00007 -0.98361 D7 -3.09439 -0.00000 0.00000 -0.00006 -0.00006 -3.09445 D8 -0.98748 -0.00000 0.00000 -0.00007 -0.00007 -0.98755 D9 1.05132 -0.00000 0.00000 -0.00008 -0.00008 1.05124 D10 0.95640 -0.00000 0.00000 -0.00007 -0.00007 0.95633 D11 3.13810 -0.00000 0.00000 -0.00006 -0.00006 3.13804 D12 -1.07136 -0.00000 0.00000 -0.00010 -0.00010 -1.07146 D13 -1.16345 0.00000 0.00000 -0.00003 -0.00003 -1.16348 D14 1.01825 0.00000 0.00000 -0.00002 -0.00002 1.01823 D15 3.09198 -0.00000 0.00000 -0.00007 -0.00007 3.09191 D16 3.10069 0.00000 0.00000 -0.00004 -0.00004 3.10065 D17 -1.00080 -0.00000 0.00000 -0.00003 -0.00003 -1.00082 D18 1.07293 -0.00000 0.00000 -0.00007 -0.00007 1.07286 D19 0.94385 0.00000 0.00000 0.00006 0.00006 0.94392 D20 -1.16571 -0.00000 0.00000 0.00004 0.00004 -1.16567 D21 3.07674 -0.00000 0.00000 0.00003 0.00003 3.07677 D22 -1.16335 0.00000 0.00000 0.00008 0.00008 -1.16327 D23 3.01027 0.00000 0.00000 0.00006 0.00006 3.01033 D24 0.96953 0.00000 0.00000 0.00005 0.00005 0.96958 D25 3.07953 -0.00000 0.00000 0.00006 0.00006 3.07959 D26 0.96997 -0.00000 0.00000 0.00003 0.00003 0.97000 D27 -1.07077 -0.00000 0.00000 0.00002 0.00002 -1.07075 D28 -0.95511 0.00000 0.00000 -0.00001 -0.00001 -0.95511 D29 1.14374 -0.00000 0.00000 -0.00005 -0.00005 1.14369 D30 -3.08210 0.00000 0.00000 -0.00001 -0.00001 -3.08211 D31 1.15324 0.00000 0.00000 -0.00000 -0.00000 1.15324 D32 -3.03110 -0.00000 0.00000 -0.00005 -0.00005 -3.03115 D33 -0.97375 0.00000 0.00000 -0.00001 -0.00001 -0.97376 D34 -3.09574 0.00000 0.00000 0.00001 0.00001 -3.09573 D35 -0.99689 -0.00000 0.00000 -0.00004 -0.00004 -0.99693 D36 1.06046 0.00000 0.00000 -0.00000 -0.00000 1.06046 D37 0.96978 -0.00000 0.00000 -0.00010 -0.00010 0.96968 D38 -1.12099 -0.00000 0.00000 -0.00017 -0.00017 -1.12116 D39 3.12062 -0.00000 0.00000 -0.00013 -0.00013 3.12048 D40 -1.14404 -0.00000 0.00000 -0.00008 -0.00008 -1.14412 D41 3.04838 -0.00000 0.00000 -0.00015 -0.00015 3.04822 D42 1.00679 -0.00000 0.00000 -0.00011 -0.00011 1.00668 D43 3.11297 0.00000 0.00000 -0.00006 -0.00006 3.11291 D44 1.02220 -0.00000 0.00000 -0.00013 -0.00013 1.02207 D45 -1.01938 0.00000 0.00000 -0.00009 -0.00009 -1.01947 D46 -0.95420 -0.00000 0.00000 0.00014 0.00014 -0.95406 D47 -3.12116 0.00000 0.00000 0.00016 0.00016 -3.12100 D48 1.08812 0.00000 0.00000 0.00015 0.00015 1.08826 D49 1.14173 -0.00000 0.00000 0.00018 0.00018 1.14191 D50 -1.02522 -0.00000 0.00000 0.00019 0.00019 -1.02503 D51 -3.09913 -0.00000 0.00000 0.00018 0.00018 -3.09895 D52 -3.04785 0.00000 0.00000 0.00019 0.00019 -3.04765 D53 1.06839 0.00000 0.00000 0.00021 0.00021 1.06859 D54 -1.00552 0.00000 0.00000 0.00020 0.00020 -1.00533 D55 2.99140 -0.00000 0.00000 0.00004 0.00004 2.99144 D56 -1.14465 -0.00000 0.00000 0.00005 0.00005 -1.14460 D57 0.94662 0.00000 0.00000 0.00009 0.00009 0.94671 D58 -1.11272 -0.00000 0.00000 0.00027 0.00027 -1.11244 D59 0.97130 0.00000 0.00000 0.00032 0.00032 0.97163 D60 3.05626 -0.00000 0.00000 0.00030 0.00030 3.05656 D61 1.04281 -0.00000 0.00000 0.00030 0.00030 1.04311 D62 3.12683 0.00000 0.00000 0.00035 0.00035 3.12718 D63 -1.07139 0.00000 0.00000 0.00032 0.00032 -1.07107 D64 3.09995 0.00000 0.00000 0.00032 0.00032 3.10027 D65 -1.09922 0.00000 0.00000 0.00037 0.00037 -1.09884 D66 0.98575 0.00000 0.00000 0.00035 0.00035 0.98610 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000598 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-4.688786D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5312 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5391 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0976 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5317 -DE/DX = 0.0 ! ! R6 R(2,19) 1.0964 -DE/DX = 0.0 ! ! R7 R(2,20) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,4) 1.532 -DE/DX = 0.0 ! ! R9 R(3,17) 1.0964 -DE/DX = 0.0 ! ! R10 R(3,18) 1.0934 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5245 -DE/DX = 0.0 ! ! R12 R(4,15) 1.0962 -DE/DX = 0.0 ! ! R13 R(4,16) 1.0935 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5373 -DE/DX = 0.0 ! ! R15 R(5,12) 1.0997 -DE/DX = 0.0 ! ! R16 R(5,13) 1.4403 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5316 -DE/DX = 0.0 ! ! R18 R(6,11) 1.098 -DE/DX = 0.0 ! ! R19 R(7,8) 1.0947 -DE/DX = 0.0 ! ! R20 R(7,9) 1.0928 -DE/DX = 0.0 ! ! R21 R(7,10) 1.0929 -DE/DX = 0.0 ! ! R22 R(13,14) 0.964 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.6133 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.3283 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.3227 -DE/DX = 0.0 ! ! A4 A(6,1,21) 108.9278 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.1175 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.3265 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1383 -DE/DX = 0.0 ! ! A8 A(1,2,19) 109.3168 -DE/DX = 0.0 ! ! A9 A(1,2,20) 110.0881 -DE/DX = 0.0 ! ! A10 A(3,2,19) 109.288 -DE/DX = 0.0 ! ! A11 A(3,2,20) 110.2668 -DE/DX = 0.0 ! ! A12 A(19,2,20) 106.6302 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.2 -DE/DX = 0.0 ! ! A14 A(2,3,17) 109.2796 -DE/DX = 0.0 ! ! A15 A(2,3,18) 110.5455 -DE/DX = 0.0 ! ! A16 A(4,3,17) 109.3979 -DE/DX = 0.0 ! ! A17 A(4,3,18) 109.7774 -DE/DX = 0.0 ! ! A18 A(17,3,18) 106.5217 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.8807 -DE/DX = 0.0 ! ! A20 A(3,4,15) 109.7716 -DE/DX = 0.0 ! ! A21 A(3,4,16) 110.6904 -DE/DX = 0.0 ! ! A22 A(5,4,15) 108.2959 -DE/DX = 0.0 ! ! A23 A(5,4,16) 109.0658 -DE/DX = 0.0 ! ! A24 A(15,4,16) 106.9848 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.9839 -DE/DX = 0.0 ! ! A26 A(4,5,12) 108.864 -DE/DX = 0.0 ! ! A27 A(4,5,13) 106.6272 -DE/DX = 0.0 ! ! A28 A(6,5,12) 108.3575 -DE/DX = 0.0 ! ! A29 A(6,5,13) 112.3238 -DE/DX = 0.0 ! ! A30 A(12,5,13) 108.588 -DE/DX = 0.0 ! ! A31 A(1,6,5) 109.8278 -DE/DX = 0.0 ! ! A32 A(1,6,7) 111.0062 -DE/DX = 0.0 ! ! A33 A(1,6,11) 108.1239 -DE/DX = 0.0 ! ! A34 A(5,6,7) 112.4669 -DE/DX = 0.0 ! ! A35 A(5,6,11) 106.7958 -DE/DX = 0.0 ! ! A36 A(7,6,11) 108.429 -DE/DX = 0.0 ! ! A37 A(6,7,8) 111.0017 -DE/DX = 0.0 ! ! A38 A(6,7,9) 110.5768 -DE/DX = 0.0 ! ! A39 A(6,7,10) 112.3264 -DE/DX = 0.0 ! ! A40 A(8,7,9) 107.6478 -DE/DX = 0.0 ! ! A41 A(8,7,10) 108.0817 -DE/DX = 0.0 ! ! A42 A(9,7,10) 107.0018 -DE/DX = 0.0 ! ! A43 A(5,13,14) 108.7408 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.1141 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 65.6029 -DE/DX = 0.0 ! ! D3 D(6,1,2,20) -177.5827 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 66.116 -DE/DX = 0.0 ! ! D5 D(21,1,2,19) -173.1669 -DE/DX = 0.0 ! ! D6 D(21,1,2,20) -56.3525 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -177.2954 -DE/DX = 0.0 ! ! D8 D(22,1,2,19) -56.5783 -DE/DX = 0.0 ! ! D9 D(22,1,2,20) 60.236 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.7977 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 179.7997 -DE/DX = 0.0 ! ! D12 D(2,1,6,11) -61.3844 -DE/DX = 0.0 ! ! D13 D(21,1,6,5) -66.6606 -DE/DX = 0.0 ! ! D14 D(21,1,6,7) 58.3415 -DE/DX = 0.0 ! ! D15 D(21,1,6,11) 177.1573 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 177.6565 -DE/DX = 0.0 ! ! D17 D(22,1,6,7) -57.3414 -DE/DX = 0.0 ! ! D18 D(22,1,6,11) 61.4744 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.0789 -DE/DX = 0.0 ! ! D20 D(1,2,3,17) -66.7901 -DE/DX = 0.0 ! ! D21 D(1,2,3,18) 176.284 -DE/DX = 0.0 ! ! D22 D(19,2,3,4) -66.6552 -DE/DX = 0.0 ! ! D23 D(19,2,3,17) 172.4759 -DE/DX = 0.0 ! ! D24 D(19,2,3,18) 55.55 -DE/DX = 0.0 ! ! D25 D(20,2,3,4) 176.444 -DE/DX = 0.0 ! ! D26 D(20,2,3,17) 55.5751 -DE/DX = 0.0 ! ! D27 D(20,2,3,18) -61.3508 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -54.7235 -DE/DX = 0.0 ! ! D29 D(2,3,4,15) 65.5315 -DE/DX = 0.0 ! ! D30 D(2,3,4,16) -176.5912 -DE/DX = 0.0 ! ! D31 D(17,3,4,5) 66.0759 -DE/DX = 0.0 ! ! D32 D(17,3,4,15) -173.6691 -DE/DX = 0.0 ! ! D33 D(17,3,4,16) -55.7918 -DE/DX = 0.0 ! ! D34 D(18,3,4,5) -177.3726 -DE/DX = 0.0 ! ! D35 D(18,3,4,15) -57.1176 -DE/DX = 0.0 ! ! D36 D(18,3,4,16) 60.7598 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 55.5642 -DE/DX = 0.0 ! ! D38 D(3,4,5,12) -64.2278 -DE/DX = 0.0 ! ! D39 D(3,4,5,13) 178.7981 -DE/DX = 0.0 ! ! D40 D(15,4,5,6) -65.5488 -DE/DX = 0.0 ! ! D41 D(15,4,5,12) 174.6592 -DE/DX = 0.0 ! ! D42 D(15,4,5,13) 57.6851 -DE/DX = 0.0 ! ! D43 D(16,4,5,6) 178.36 -DE/DX = 0.0 ! ! D44 D(16,4,5,12) 58.5679 -DE/DX = 0.0 ! ! D45 D(16,4,5,13) -58.4062 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -54.6718 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -178.829 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) 62.3445 -DE/DX = 0.0 ! ! D49 D(12,5,6,1) 65.4164 -DE/DX = 0.0 ! ! D50 D(12,5,6,7) -58.7408 -DE/DX = 0.0 ! ! D51 D(12,5,6,11) -177.5673 -DE/DX = 0.0 ! ! D52 D(13,5,6,1) -174.6287 -DE/DX = 0.0 ! ! D53 D(13,5,6,7) 61.2141 -DE/DX = 0.0 ! ! D54 D(13,5,6,11) -57.6123 -DE/DX = 0.0 ! ! D55 D(4,5,13,14) 171.3948 -DE/DX = 0.0 ! ! D56 D(6,5,13,14) -65.5835 -DE/DX = 0.0 ! ! D57 D(12,5,13,14) 54.2375 -DE/DX = 0.0 ! ! D58 D(1,6,7,8) -63.754 -DE/DX = 0.0 ! ! D59 D(1,6,7,9) 55.6516 -DE/DX = 0.0 ! ! D60 D(1,6,7,10) 175.1111 -DE/DX = 0.0 ! ! D61 D(5,6,7,8) 59.7487 -DE/DX = 0.0 ! ! D62 D(5,6,7,9) 179.1543 -DE/DX = 0.0 ! ! D63 D(5,6,7,10) -61.3862 -DE/DX = 0.0 ! ! D64 D(11,6,7,8) 177.614 -DE/DX = 0.0 ! ! D65 D(11,6,7,9) -62.9804 -DE/DX = 0.0 ! ! D66 D(11,6,7,10) 56.4791 -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 0.877274D+00 0.222981D+01 0.743784D+01 x -0.428579D+00 -0.108934D+01 -0.363365D+01 y -0.667889D+00 -0.169760D+01 -0.566260D+01 z -0.373970D+00 -0.950536D+00 -0.317065D+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 0.114421D+03 0.169555D+02 0.188655D+02 aniso 0.128332D+02 0.190169D+01 0.211591D+01 xx 0.113329D+03 0.167936D+02 0.186854D+02 yx 0.488375D+01 0.723697D+00 0.805222D+00 yy 0.110583D+03 0.163868D+02 0.182327D+02 zx 0.953146D+00 0.141242D+00 0.157152D+00 zy -0.316596D+01 -0.469147D+00 -0.521997D+00 zz 0.119351D+03 0.176861D+02 0.196784D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00404512 0.00782731 0.02871188 6 -1.41254358 2.20203016 -1.22594491 6 0.32698414 3.67510392 -3.00993618 6 1.57237519 1.91826708 -4.94492761 6 2.96838141 -0.25905466 -3.67597127 6 1.23621980 -1.77628271 -1.90463169 6 2.63134666 -3.93665390 -0.57680519 1 4.19946206 -3.21614924 0.56385692 1 1.35527887 -4.95665714 0.68638459 1 3.39112046 -5.31753474 -1.91159772 1 -0.26284053 -2.59122834 -3.08523511 1 4.53804858 0.51240011 -2.55366972 8 4.00154936 -1.79163845 -5.67402787 1 5.10918700 -3.03884747 -4.94191159 1 0.12892687 1.12207591 -6.19954032 1 2.89635245 2.96590719 -6.13632643 1 1.79483089 4.62857608 -1.90132594 1 -0.72669156 5.15865859 -3.98896745 1 -3.02230043 1.45930975 -2.29838857 1 -2.19260621 3.46181707 0.21548952 1 1.46319927 0.76291020 1.28529903 1 -1.29116161 -1.08067150 1.22624471 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.877274D+00 0.222981D+01 0.743784D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.877274D+00 0.222981D+01 0.743784D+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 0.114421D+03 0.169555D+02 0.188655D+02 aniso 0.128332D+02 0.190169D+01 0.211591D+01 xx 0.110877D+03 0.164302D+02 0.182811D+02 yx -0.521789D+01 -0.773211D+00 -0.860313D+00 yy 0.117580D+03 0.174236D+02 0.193864D+02 zx -0.340485D+01 -0.504546D+00 -0.561383D+00 zy -0.217516D+01 -0.322325D+00 -0.358635D+00 zz 0.114807D+03 0.170126D+02 0.189291D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C7H14O1\BESSELMAN\29-Ja n-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C7H14O trans (1R,2S)-methylcyclohexanol isomer 3\\0,1\C ,-0.0081249156,-0.013467894,-0.0022776728\C,-0.0016058862,-0.002899941 4,1.528865942\C,1.4293537236,0.0130441747,2.0750592611\C,2.2359122177, 1.1726236172,1.4818101225\C,2.2225215049,1.1527157123,-0.0425287075\C, 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IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 2 hours 15 minutes 43.5 seconds. Elapsed time: 0 days 0 hours 11 minutes 19.8 seconds. File lengths (MBytes): RWF= 204 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 11:32:03 2021.