Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556638/Gau-9725.inp" -scrdir="/scratch/webmo-13362/556638/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 9726. 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 1-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 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=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 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; ----------------------------------------------------- C9H14O (1S,4S)-3,3-dimethylbicyclo[2.2.1]heptan-2-one ----------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 6 B7 1 A6 2 D5 0 H 8 B8 6 A7 1 D6 0 H 8 B9 6 A8 1 D7 0 C 5 B10 6 A9 1 D8 0 H 11 B11 5 A10 6 D9 0 H 11 B12 5 A11 6 D10 0 H 11 B13 5 A12 6 D11 0 C 5 B14 6 A13 1 D12 0 H 15 B15 5 A14 6 D13 0 H 15 B16 5 A15 6 D14 0 H 15 B17 5 A16 6 D15 0 O 4 B18 5 A17 6 D16 0 H 3 B19 4 A18 5 D17 0 H 2 B20 1 A19 6 D18 0 H 2 B21 1 A20 6 D19 0 H 1 B22 2 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 Variables: B1 1.5437 B2 1.54062 B3 1.52197 B4 1.52425 B5 1.54587 B6 1.11618 B7 1.5438 B8 1.11442 B9 1.11605 B10 1.53674 B11 1.11392 B12 1.11293 B13 1.11376 B14 1.53935 B15 1.11385 B16 1.11248 B17 1.11406 B18 1.20777 B19 1.11588 B20 1.11605 B21 1.11575 B22 1.11347 B23 1.11657 A1 102.3793 A2 107.57629 A3 107.14327 A4 103.06872 A5 112.88493 A6 99.36642 A7 114.63594 A8 113.76413 A9 115.24217 A10 111.33484 A11 112.80073 A12 110.50974 A13 112.24706 A14 110.47356 A15 112.98579 A16 111.44089 A17 126.627 A18 113.09965 A19 111.08504 A20 112.63217 A21 113.64586 A22 110.29912 D1 -73.19109 D2 71.27262 D3 5.45413 D4 -163.02753 D5 -41.22597 D6 176.54287 D7 -57.59872 D8 47.52184 D9 175.378 D10 -65.71617 D11 55.68832 D12 172.8636 D13 -66.13714 D14 54.09612 D15 174.27873 D16 179.21664 D17 -159.9846 D18 123.712 D19 -114.35531 D20 129.11113 D21 -111.43943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5437 estimate D2E/DX2 ! ! R2 R(1,6) 1.5459 estimate D2E/DX2 ! ! R3 R(1,23) 1.1135 estimate D2E/DX2 ! ! R4 R(1,24) 1.1166 estimate D2E/DX2 ! ! R5 R(2,3) 1.5406 estimate D2E/DX2 ! ! R6 R(2,21) 1.116 estimate D2E/DX2 ! ! R7 R(2,22) 1.1157 estimate D2E/DX2 ! ! R8 R(3,4) 1.522 estimate D2E/DX2 ! ! R9 R(3,8) 1.5358 estimate D2E/DX2 ! ! R10 R(3,20) 1.1159 estimate D2E/DX2 ! ! R11 R(4,5) 1.5242 estimate D2E/DX2 ! ! R12 R(4,19) 1.2078 estimate D2E/DX2 ! ! R13 R(5,6) 1.5517 estimate D2E/DX2 ! ! R14 R(5,11) 1.5367 estimate D2E/DX2 ! ! R15 R(5,15) 1.5393 estimate D2E/DX2 ! ! R16 R(6,7) 1.1162 estimate D2E/DX2 ! ! R17 R(6,8) 1.5438 estimate D2E/DX2 ! ! R18 R(8,9) 1.1144 estimate D2E/DX2 ! ! R19 R(8,10) 1.116 estimate D2E/DX2 ! ! R20 R(11,12) 1.1139 estimate D2E/DX2 ! ! R21 R(11,13) 1.1129 estimate D2E/DX2 ! ! R22 R(11,14) 1.1138 estimate D2E/DX2 ! ! R23 R(15,16) 1.1138 estimate D2E/DX2 ! ! R24 R(15,17) 1.1125 estimate D2E/DX2 ! ! R25 R(15,18) 1.1141 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.0687 estimate D2E/DX2 ! ! A2 A(2,1,23) 113.6459 estimate D2E/DX2 ! ! A3 A(2,1,24) 110.2991 estimate D2E/DX2 ! ! A4 A(6,1,23) 113.8189 estimate D2E/DX2 ! ! A5 A(6,1,24) 109.5609 estimate D2E/DX2 ! ! A6 A(23,1,24) 106.455 estimate D2E/DX2 ! ! A7 A(1,2,3) 102.3793 estimate D2E/DX2 ! ! A8 A(1,2,21) 111.085 estimate D2E/DX2 ! ! A9 A(1,2,22) 112.6322 estimate D2E/DX2 ! ! A10 A(3,2,21) 110.7534 estimate D2E/DX2 ! ! A11 A(3,2,22) 111.4489 estimate D2E/DX2 ! ! A12 A(21,2,22) 108.4858 estimate D2E/DX2 ! ! A13 A(2,3,4) 107.5763 estimate D2E/DX2 ! ! A14 A(2,3,8) 102.3233 estimate D2E/DX2 ! ! A15 A(2,3,20) 115.4866 estimate D2E/DX2 ! ! A16 A(4,3,8) 100.8916 estimate D2E/DX2 ! ! A17 A(4,3,20) 113.0996 estimate D2E/DX2 ! ! A18 A(8,3,20) 115.9123 estimate D2E/DX2 ! ! A19 A(3,4,5) 107.1433 estimate D2E/DX2 ! ! A20 A(3,4,19) 126.2248 estimate D2E/DX2 ! ! A21 A(5,4,19) 126.627 estimate D2E/DX2 ! ! A22 A(4,5,6) 99.4197 estimate D2E/DX2 ! ! A23 A(4,5,11) 110.4495 estimate D2E/DX2 ! ! A24 A(4,5,15) 110.3308 estimate D2E/DX2 ! ! A25 A(6,5,11) 115.2422 estimate D2E/DX2 ! ! A26 A(6,5,15) 112.2471 estimate D2E/DX2 ! ! A27 A(11,5,15) 108.8334 estimate D2E/DX2 ! ! A28 A(1,6,5) 112.0564 estimate D2E/DX2 ! ! A29 A(1,6,7) 112.8849 estimate D2E/DX2 ! ! A30 A(1,6,8) 99.3664 estimate D2E/DX2 ! ! A31 A(5,6,7) 113.083 estimate D2E/DX2 ! ! A32 A(5,6,8) 103.8056 estimate D2E/DX2 ! ! A33 A(7,6,8) 114.5657 estimate D2E/DX2 ! ! A34 A(3,8,6) 92.6923 estimate D2E/DX2 ! ! A35 A(3,8,9) 113.357 estimate D2E/DX2 ! ! A36 A(3,8,10) 113.22 estimate D2E/DX2 ! ! A37 A(6,8,9) 114.6359 estimate D2E/DX2 ! ! A38 A(6,8,10) 113.7641 estimate D2E/DX2 ! ! A39 A(9,8,10) 108.6228 estimate D2E/DX2 ! ! A40 A(5,11,12) 111.3348 estimate D2E/DX2 ! ! A41 A(5,11,13) 112.8007 estimate D2E/DX2 ! ! A42 A(5,11,14) 110.5097 estimate D2E/DX2 ! ! A43 A(12,11,13) 105.9068 estimate D2E/DX2 ! ! A44 A(12,11,14) 107.7368 estimate D2E/DX2 ! ! A45 A(13,11,14) 108.3085 estimate D2E/DX2 ! ! A46 A(5,15,16) 110.4736 estimate D2E/DX2 ! ! A47 A(5,15,17) 112.9858 estimate D2E/DX2 ! ! A48 A(5,15,18) 111.4409 estimate D2E/DX2 ! ! A49 A(16,15,17) 107.318 estimate D2E/DX2 ! ! A50 A(16,15,18) 107.6169 estimate D2E/DX2 ! ! A51 A(17,15,18) 106.7421 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 5.4541 estimate D2E/DX2 ! ! D2 D(6,1,2,21) 123.712 estimate D2E/DX2 ! ! D3 D(6,1,2,22) -114.3553 estimate D2E/DX2 ! ! D4 D(23,1,2,3) 129.1111 estimate D2E/DX2 ! ! D5 D(23,1,2,21) -112.631 estimate D2E/DX2 ! ! D6 D(23,1,2,22) 9.3017 estimate D2E/DX2 ! ! D7 D(24,1,2,3) -111.4394 estimate D2E/DX2 ! ! D8 D(24,1,2,21) 6.8184 estimate D2E/DX2 ! ! D9 D(24,1,2,22) 128.7511 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 67.9083 estimate D2E/DX2 ! ! D11 D(2,1,6,7) -163.0275 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -41.226 estimate D2E/DX2 ! ! D13 D(23,1,6,5) -55.6342 estimate D2E/DX2 ! ! D14 D(23,1,6,7) 73.43 estimate D2E/DX2 ! ! D15 D(23,1,6,8) -164.7685 estimate D2E/DX2 ! ! D16 D(24,1,6,5) -174.6763 estimate D2E/DX2 ! ! D17 D(24,1,6,7) -45.6121 estimate D2E/DX2 ! ! D18 D(24,1,6,8) 76.1895 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -73.1911 estimate D2E/DX2 ! ! D20 D(1,2,3,8) 32.5969 estimate D2E/DX2 ! ! D21 D(1,2,3,20) 159.4426 estimate D2E/DX2 ! ! D22 D(21,2,3,4) 168.3164 estimate D2E/DX2 ! ! D23 D(21,2,3,8) -85.8956 estimate D2E/DX2 ! ! D24 D(21,2,3,20) 40.9501 estimate D2E/DX2 ! ! D25 D(22,2,3,4) 47.4408 estimate D2E/DX2 ! ! D26 D(22,2,3,8) 153.2288 estimate D2E/DX2 ! ! D27 D(22,2,3,20) -79.9255 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 71.2726 estimate D2E/DX2 ! ! D29 D(2,3,4,19) -107.9605 estimate D2E/DX2 ! ! D30 D(8,3,4,5) -35.5217 estimate D2E/DX2 ! ! D31 D(8,3,4,19) 145.2451 estimate D2E/DX2 ! ! D32 D(20,3,4,5) -159.9846 estimate D2E/DX2 ! ! D33 D(20,3,4,19) 20.7822 estimate D2E/DX2 ! ! D34 D(2,3,8,6) -56.7705 estimate D2E/DX2 ! ! D35 D(2,3,8,9) -175.1213 estimate D2E/DX2 ! ! D36 D(2,3,8,10) 60.5618 estimate D2E/DX2 ! ! D37 D(4,3,8,6) 54.1335 estimate D2E/DX2 ! ! D38 D(4,3,8,9) -64.2173 estimate D2E/DX2 ! ! D39 D(4,3,8,10) 171.4658 estimate D2E/DX2 ! ! D40 D(20,3,8,6) 176.6586 estimate D2E/DX2 ! ! D41 D(20,3,8,9) 58.3078 estimate D2E/DX2 ! ! D42 D(20,3,8,10) -66.0091 estimate D2E/DX2 ! ! D43 D(3,4,5,6) -0.0125 estimate D2E/DX2 ! ! D44 D(3,4,5,11) -121.5603 estimate D2E/DX2 ! ! D45 D(3,4,5,15) 118.07 estimate D2E/DX2 ! ! D46 D(19,4,5,6) 179.2166 estimate D2E/DX2 ! ! D47 D(19,4,5,11) 57.6689 estimate D2E/DX2 ! ! D48 D(19,4,5,15) -62.7009 estimate D2E/DX2 ! ! D49 D(4,5,6,1) -70.4969 estimate D2E/DX2 ! ! D50 D(4,5,6,7) 160.5426 estimate D2E/DX2 ! ! D51 D(4,5,6,8) 35.7863 estimate D2E/DX2 ! ! D52 D(11,5,6,1) 47.5218 estimate D2E/DX2 ! ! D53 D(11,5,6,7) -81.4386 estimate D2E/DX2 ! ! D54 D(11,5,6,8) 153.805 estimate D2E/DX2 ! ! D55 D(15,5,6,1) 172.8636 estimate D2E/DX2 ! ! D56 D(15,5,6,7) 43.9031 estimate D2E/DX2 ! ! D57 D(15,5,6,8) -80.8532 estimate D2E/DX2 ! ! D58 D(4,5,11,12) -72.9735 estimate D2E/DX2 ! ! D59 D(4,5,11,13) 45.9323 estimate D2E/DX2 ! ! D60 D(4,5,11,14) 167.3368 estimate D2E/DX2 ! ! D61 D(6,5,11,12) 175.378 estimate D2E/DX2 ! ! D62 D(6,5,11,13) -65.7162 estimate D2E/DX2 ! ! D63 D(6,5,11,14) 55.6883 estimate D2E/DX2 ! ! D64 D(15,5,11,12) 48.2892 estimate D2E/DX2 ! ! D65 D(15,5,11,13) 167.195 estimate D2E/DX2 ! ! D66 D(15,5,11,14) -71.4005 estimate D2E/DX2 ! ! D67 D(4,5,15,16) -176.0224 estimate D2E/DX2 ! ! D68 D(4,5,15,17) -55.7891 estimate D2E/DX2 ! ! D69 D(4,5,15,18) 64.3935 estimate D2E/DX2 ! ! D70 D(6,5,15,16) -66.1371 estimate D2E/DX2 ! ! D71 D(6,5,15,17) 54.0961 estimate D2E/DX2 ! ! D72 D(6,5,15,18) 174.2787 estimate D2E/DX2 ! ! D73 D(11,5,15,16) 62.6423 estimate D2E/DX2 ! ! D74 D(11,5,15,17) -177.1245 estimate D2E/DX2 ! ! D75 D(11,5,15,18) -56.9418 estimate D2E/DX2 ! ! D76 D(1,6,8,3) 59.2714 estimate D2E/DX2 ! ! D77 D(1,6,8,9) 176.5429 estimate D2E/DX2 ! ! D78 D(1,6,8,10) -57.5987 estimate D2E/DX2 ! ! D79 D(5,6,8,3) -56.3516 estimate D2E/DX2 ! ! D80 D(5,6,8,9) 60.9199 estimate D2E/DX2 ! ! D81 D(5,6,8,10) -173.2217 estimate D2E/DX2 ! ! D82 D(7,6,8,3) 179.8527 estimate D2E/DX2 ! ! D83 D(7,6,8,9) -62.8758 estimate D2E/DX2 ! ! D84 D(7,6,8,10) 62.9826 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= 144 maximum allowed number of steps= 144. 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 1.543697 3 6 0 1.504799 0.000000 1.873978 4 6 0 2.043662 -1.388928 1.562686 5 6 0 2.059134 -1.535227 0.045552 6 6 0 1.499012 -0.143127 -0.349551 7 1 0 1.727059 0.136643 -1.405760 8 6 0 2.095939 0.808290 0.709601 9 1 0 3.209502 0.850313 0.721373 10 1 0 1.700555 1.850356 0.651893 11 6 0 1.200404 -2.733989 -0.387034 12 1 0 1.700843 -3.699306 -0.145093 13 1 0 0.213385 -2.765054 0.126239 14 1 0 1.022543 -2.710162 -1.486238 15 6 0 3.498617 -1.748167 -0.456571 16 1 0 3.521736 -1.783665 -1.569611 17 1 0 4.194223 -0.941150 -0.136464 18 1 0 3.923778 -2.706485 -0.079763 19 8 0 2.380287 -2.221444 2.370336 20 1 0 1.771605 0.353705 2.898133 21 1 0 -0.493006 0.917226 1.945199 22 1 0 -0.511946 -0.893566 1.973052 23 1 0 -0.643434 -0.791431 -0.446593 24 1 0 -0.382779 0.974762 -0.387362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543697 0.000000 3 C 2.403376 1.540619 0.000000 4 C 2.923638 2.471039 1.521971 0.000000 5 C 2.568857 2.973447 2.450989 1.524250 0.000000 6 C 1.545868 2.419072 2.228139 2.346340 1.551703 7 H 2.231046 3.420628 3.290099 3.352502 2.238689 8 C 2.355807 2.396249 1.535759 2.357595 2.436059 9 H 3.397693 3.420549 2.226554 2.661051 2.733291 10 H 2.596280 2.666650 2.226125 3.382341 3.458092 11 C 3.010891 3.555755 3.560833 2.514296 1.536743 12 H 4.074161 4.407918 4.218999 2.893421 2.201808 13 H 2.776147 3.114521 3.516797 2.703149 2.219408 14 H 3.255683 4.191786 4.343800 3.476245 2.191204 15 C 3.937622 4.392890 3.530277 2.514627 1.539346 16 H 4.248266 5.027601 4.371247 3.485944 2.193098 17 H 4.300685 4.615215 3.487211 2.777144 2.223660 18 H 4.767332 5.035545 4.122333 2.822841 2.205549 19 O 4.027291 3.359153 2.438783 1.207766 2.445128 20 H 3.415094 2.257917 1.115879 2.212284 3.433359 21 H 2.206390 1.116048 2.199455 3.449543 4.017038 22 H 2.225642 1.115748 2.208062 2.635320 3.276802 23 H 1.113470 2.236431 3.259804 3.408033 2.845929 24 H 1.116570 2.196740 3.102704 3.908622 3.528511 6 7 8 9 10 6 C 0.000000 7 H 1.116178 0.000000 8 C 1.543800 2.249873 0.000000 9 H 2.249351 2.689174 1.114418 0.000000 10 H 2.239975 2.677956 1.116047 1.811584 0.000000 11 C 2.608283 3.091229 3.814752 4.255851 4.727129 12 H 3.567765 4.037880 4.604891 4.870919 5.606598 13 H 2.958667 3.613596 4.080821 4.733052 4.877499 14 H 2.847586 2.933789 4.284085 4.725814 5.082286 15 C 2.566325 2.755338 3.140531 2.867619 4.172660 16 H 2.875991 2.633495 3.734425 3.504845 4.632266 17 H 2.818937 2.976516 2.859923 2.216957 3.825231 18 H 3.538796 3.829780 4.039521 3.715215 5.122777 19 O 3.534661 4.499575 3.466725 3.583625 4.471537 20 H 3.296756 4.309593 2.258653 2.655646 2.700113 21 H 3.218441 4.094743 2.870750 3.900102 2.712025 22 H 3.162530 4.182205 3.360608 4.296160 3.764270 23 H 2.240489 2.720397 3.376397 4.347940 3.698648 24 H 2.189119 2.488170 2.715710 3.761551 2.487367 11 12 13 14 15 11 C 0.000000 12 H 1.113917 0.000000 13 H 1.112934 1.777352 0.000000 14 H 1.113755 1.799212 1.804946 0.000000 15 C 2.501692 2.671321 3.488047 2.848963 0.000000 16 H 2.773118 3.002430 3.845025 2.666705 1.113845 17 H 3.498573 3.718124 4.386651 3.874384 1.112481 18 H 2.740791 2.435447 3.716568 3.224181 1.114055 19 O 3.042682 2.995514 3.166535 4.117702 3.076696 20 H 4.544497 5.068839 4.453998 5.401026 4.319083 21 H 4.651702 5.522198 4.167348 5.218198 5.367111 22 H 3.448088 4.153932 2.727506 4.197780 4.766343 23 H 2.678959 3.747302 2.226536 2.745518 4.251121 24 H 4.032531 5.123191 3.821703 4.094034 4.741768 16 17 18 19 20 16 H 0.000000 17 H 1.793316 0.000000 18 H 1.798021 1.786831 0.000000 19 O 4.125256 3.348666 2.936088 0.000000 20 H 5.252813 4.093226 4.781681 2.698232 0.000000 21 H 5.980540 5.454997 6.061331 4.276425 2.520735 22 H 5.441813 5.157552 5.213096 3.207196 2.761533 23 H 4.426549 4.849899 4.966026 4.372975 4.281465 24 H 4.924619 4.968160 5.673854 5.045311 3.977633 21 22 23 24 21 H 0.000000 22 H 1.811106 0.000000 23 H 2.943265 2.425367 0.000000 24 H 2.335872 3.013119 1.786305 0.000000 Stoichiometry C9H14O Framework group C1[X(C9H14O)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490366 -1.169983 -0.542784 2 6 0 1.901517 0.302262 -0.758303 3 6 0 1.089479 1.034252 0.327188 4 6 0 -0.365578 1.048902 -0.118896 5 6 0 -0.889492 -0.376637 0.010302 6 6 0 0.392535 -1.071247 0.541064 7 1 0 0.186301 -2.048047 1.040246 8 6 0 1.036769 -0.006818 1.454995 9 1 0 0.405657 0.308083 2.317818 10 1 0 2.045548 -0.293120 1.837038 11 6 0 -1.397227 -0.887164 -1.347323 12 1 0 -2.361756 -0.405008 -1.626644 13 1 0 -0.693675 -0.667533 -2.181229 14 1 0 -1.565603 -1.987559 -1.312261 15 6 0 -2.045126 -0.431753 1.025711 16 1 0 -2.382235 -1.482722 1.175623 17 1 0 -1.765898 -0.027951 2.024004 18 1 0 -2.923422 0.157349 0.675461 19 8 0 -0.981079 2.009678 -0.514831 20 1 0 1.470038 2.043630 0.612701 21 1 0 2.996626 0.441442 -0.594207 22 1 0 1.646636 0.674235 -1.778875 23 1 0 1.158027 -1.681779 -1.474144 24 1 0 2.352931 -1.759328 -0.148597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8904980 1.3987057 1.2390850 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 577.2435845292 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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. One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 1.24D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -426.602248292 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.13288 -10.26040 -10.20128 -10.19569 -10.19545 Alpha occ. eigenvalues -- -10.19235 -10.19200 -10.18986 -10.18699 -10.18597 Alpha occ. eigenvalues -- -1.03516 -0.88503 -0.78979 -0.72480 -0.70663 Alpha occ. eigenvalues -- -0.68249 -0.64380 -0.57371 -0.55967 -0.50196 Alpha occ. eigenvalues -- -0.49564 -0.47436 -0.45277 -0.43714 -0.42242 Alpha occ. eigenvalues -- -0.40648 -0.39186 -0.38731 -0.37348 -0.36993 Alpha occ. eigenvalues -- -0.35515 -0.35037 -0.34859 -0.33592 -0.32999 Alpha occ. eigenvalues -- -0.31124 -0.30897 -0.22836 Alpha virt. eigenvalues -- -0.00985 0.06794 0.09139 0.11166 0.12131 Alpha virt. eigenvalues -- 0.13462 0.13673 0.15190 0.15686 0.16106 Alpha virt. eigenvalues -- 0.17301 0.17694 0.18698 0.18979 0.19611 Alpha virt. eigenvalues -- 0.20786 0.21572 0.22948 0.24079 0.24879 Alpha virt. eigenvalues -- 0.25056 0.27268 0.29202 0.30587 0.33751 Alpha virt. eigenvalues -- 0.36363 0.49653 0.50693 0.52606 0.53930 Alpha virt. eigenvalues -- 0.55153 0.57692 0.59364 0.59500 0.61173 Alpha virt. eigenvalues -- 0.62712 0.63298 0.64786 0.66170 0.67470 Alpha virt. eigenvalues -- 0.69876 0.70891 0.72026 0.75803 0.77909 Alpha virt. eigenvalues -- 0.78527 0.79896 0.81677 0.83139 0.83677 Alpha virt. eigenvalues -- 0.84431 0.85066 0.86906 0.87858 0.88681 Alpha virt. eigenvalues -- 0.89207 0.90127 0.91553 0.91885 0.92481 Alpha virt. eigenvalues -- 0.94296 0.94604 0.96556 0.97686 0.99713 Alpha virt. eigenvalues -- 1.01466 1.01993 1.08805 1.10753 1.16167 Alpha virt. eigenvalues -- 1.24336 1.27407 1.32403 1.34719 1.39728 Alpha virt. eigenvalues -- 1.45113 1.46142 1.51575 1.54329 1.59359 Alpha virt. eigenvalues -- 1.62570 1.65025 1.68678 1.72502 1.75150 Alpha virt. eigenvalues -- 1.77762 1.79148 1.80466 1.83799 1.85299 Alpha virt. eigenvalues -- 1.86769 1.88677 1.90422 1.94108 1.96784 Alpha virt. eigenvalues -- 1.98126 1.98919 2.00326 2.05520 2.07258 Alpha virt. eigenvalues -- 2.08877 2.09979 2.10517 2.12416 2.15057 Alpha virt. eigenvalues -- 2.18415 2.21966 2.22595 2.26938 2.27894 Alpha virt. eigenvalues -- 2.31154 2.33245 2.34752 2.39710 2.43083 Alpha virt. eigenvalues -- 2.45309 2.48285 2.53144 2.55770 2.61806 Alpha virt. eigenvalues -- 2.64374 2.67011 2.69151 2.71630 2.76508 Alpha virt. eigenvalues -- 2.79967 2.83826 2.86331 3.04616 3.06787 Alpha virt. eigenvalues -- 4.16260 4.20537 4.26309 4.29325 4.34244 Alpha virt. eigenvalues -- 4.47020 4.51674 4.67430 4.73168 4.90787 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.101582 0.342421 -0.068281 -0.019359 -0.024861 0.381784 2 C 0.342421 5.102539 0.367732 -0.027346 -0.005108 -0.072652 3 C -0.068281 0.367732 5.197518 0.367830 -0.183141 -0.011627 4 C -0.019359 -0.027346 0.367830 4.587126 0.287125 -0.062446 5 C -0.024861 -0.005108 -0.183141 0.287125 5.137494 0.343586 6 C 0.381784 -0.072652 -0.011627 -0.062446 0.343586 5.076225 7 H -0.037511 0.007106 0.004336 0.005388 -0.034531 0.359075 8 C -0.076291 -0.073450 0.322016 -0.057674 -0.034004 0.324624 9 H 0.005498 0.005906 -0.032973 -0.002922 -0.001832 -0.032530 10 H -0.003073 -0.006400 -0.027995 0.004278 0.003084 -0.028558 11 C -0.007479 -0.001908 0.005669 -0.036008 0.356730 -0.047758 12 H 0.000211 -0.000052 0.000219 -0.004255 -0.026708 0.004879 13 H 0.000514 0.000512 0.000116 -0.003827 -0.029382 -0.004535 14 H -0.000470 0.000070 -0.000233 0.004544 -0.031969 -0.004728 15 C 0.004190 0.000349 0.003924 -0.034354 0.363177 -0.051527 16 H 0.000087 0.000003 -0.000180 0.004457 -0.031754 -0.004825 17 H 0.000006 -0.000001 0.000613 -0.003886 -0.031975 -0.004236 18 H -0.000139 0.000001 0.000357 -0.004523 -0.028023 0.004962 19 O -0.000118 -0.001452 -0.065974 0.575650 -0.085995 0.004628 20 H 0.006470 -0.030880 0.351094 -0.029865 0.009032 0.004506 21 H -0.029341 0.366841 -0.028696 0.003457 -0.000478 0.002639 22 H -0.032198 0.370127 -0.040297 -0.004800 0.002738 0.000479 23 H 0.367714 -0.031893 0.003197 0.000723 -0.009812 -0.029657 24 H 0.365836 -0.030982 -0.000013 0.000311 0.003968 -0.031589 7 8 9 10 11 12 1 C -0.037511 -0.076291 0.005498 -0.003073 -0.007479 0.000211 2 C 0.007106 -0.073450 0.005906 -0.006400 -0.001908 -0.000052 3 C 0.004336 0.322016 -0.032973 -0.027995 0.005669 0.000219 4 C 0.005388 -0.057674 -0.002922 0.004278 -0.036008 -0.004255 5 C -0.034531 -0.034004 -0.001832 0.003084 0.356730 -0.026708 6 C 0.359075 0.324624 -0.032530 -0.028558 -0.047758 0.004879 7 H 0.620608 -0.033831 -0.000734 -0.002028 -0.000726 -0.000115 8 C -0.033831 5.210968 0.366796 0.364541 0.005246 -0.000191 9 H -0.000734 0.366796 0.576462 -0.032155 0.000030 -0.000004 10 H -0.002028 0.364541 -0.032155 0.584596 -0.000137 0.000003 11 C -0.000726 0.005246 0.000030 -0.000137 5.133204 0.365186 12 H -0.000115 -0.000191 -0.000004 0.000003 0.365186 0.556343 13 H -0.000145 0.000133 -0.000005 0.000003 0.367490 -0.029134 14 H 0.002034 0.000028 -0.000001 -0.000002 0.365668 -0.029683 15 C -0.005115 -0.003884 0.000967 0.000266 -0.049921 -0.005757 16 H 0.003832 -0.000227 0.000145 -0.000021 -0.004569 -0.000293 17 H 0.000057 0.001603 0.004787 -0.000080 0.005223 0.000063 18 H -0.000017 -0.000183 -0.000169 0.000005 -0.005169 0.004988 19 O -0.000067 0.002137 0.000141 -0.000059 0.000990 0.003466 20 H -0.000171 -0.034427 -0.000940 -0.001081 -0.000152 -0.000002 21 H -0.000212 -0.002014 -0.000078 0.002868 0.000078 0.000001 22 H -0.000093 0.006642 -0.000159 -0.000012 -0.000138 -0.000049 23 H 0.000629 0.005945 -0.000167 0.000055 0.004309 -0.000070 24 H -0.003515 -0.001383 -0.000044 0.002576 0.000186 -0.000002 13 14 15 16 17 18 1 C 0.000514 -0.000470 0.004190 0.000087 0.000006 -0.000139 2 C 0.000512 0.000070 0.000349 0.000003 -0.000001 0.000001 3 C 0.000116 -0.000233 0.003924 -0.000180 0.000613 0.000357 4 C -0.003827 0.004544 -0.034354 0.004457 -0.003886 -0.004523 5 C -0.029382 -0.031969 0.363177 -0.031754 -0.031975 -0.028023 6 C -0.004535 -0.004728 -0.051527 -0.004825 -0.004236 0.004962 7 H -0.000145 0.002034 -0.005115 0.003832 0.000057 -0.000017 8 C 0.000133 0.000028 -0.003884 -0.000227 0.001603 -0.000183 9 H -0.000005 -0.000001 0.000967 0.000145 0.004787 -0.000169 10 H 0.000003 -0.000002 0.000266 -0.000021 -0.000080 0.000005 11 C 0.367490 0.365668 -0.049921 -0.004569 0.005223 -0.005169 12 H -0.029134 -0.029683 -0.005757 -0.000293 0.000063 0.004988 13 H 0.572786 -0.029636 0.005038 -0.000039 -0.000171 0.000006 14 H -0.029636 0.581240 -0.003762 0.003299 -0.000097 -0.000231 15 C 0.005038 -0.003762 5.136245 0.365734 0.366737 0.364961 16 H -0.000039 0.003299 0.365734 0.580009 -0.029852 -0.029610 17 H -0.000171 -0.000097 0.366737 -0.029852 0.573439 -0.028141 18 H 0.000006 -0.000231 0.364961 -0.029610 -0.028141 0.552766 19 O 0.000285 0.000038 -0.001763 0.000011 0.000080 0.004657 20 H -0.000020 0.000004 -0.000274 0.000006 -0.000046 -0.000004 21 H 0.000006 -0.000003 0.000003 -0.000000 0.000001 -0.000000 22 H 0.001620 0.000014 -0.000022 0.000000 -0.000002 -0.000003 23 H 0.001306 0.000826 0.000075 -0.000005 -0.000001 -0.000003 24 H 0.000024 -0.000064 -0.000129 -0.000003 -0.000002 0.000002 19 20 21 22 23 24 1 C -0.000118 0.006470 -0.029341 -0.032198 0.367714 0.365836 2 C -0.001452 -0.030880 0.366841 0.370127 -0.031893 -0.030982 3 C -0.065974 0.351094 -0.028696 -0.040297 0.003197 -0.000013 4 C 0.575650 -0.029865 0.003457 -0.004800 0.000723 0.000311 5 C -0.085995 0.009032 -0.000478 0.002738 -0.009812 0.003968 6 C 0.004628 0.004506 0.002639 0.000479 -0.029657 -0.031589 7 H -0.000067 -0.000171 -0.000212 -0.000093 0.000629 -0.003515 8 C 0.002137 -0.034427 -0.002014 0.006642 0.005945 -0.001383 9 H 0.000141 -0.000940 -0.000078 -0.000159 -0.000167 -0.000044 10 H -0.000059 -0.001081 0.002868 -0.000012 0.000055 0.002576 11 C 0.000990 -0.000152 0.000078 -0.000138 0.004309 0.000186 12 H 0.003466 -0.000002 0.000001 -0.000049 -0.000070 -0.000002 13 H 0.000285 -0.000020 0.000006 0.001620 0.001306 0.000024 14 H 0.000038 0.000004 -0.000003 0.000014 0.000826 -0.000064 15 C -0.001763 -0.000274 0.000003 -0.000022 0.000075 -0.000129 16 H 0.000011 0.000006 -0.000000 0.000000 -0.000005 -0.000003 17 H 0.000080 -0.000046 0.000001 -0.000002 -0.000001 -0.000002 18 H 0.004657 -0.000004 -0.000000 -0.000003 -0.000003 0.000002 19 O 8.028065 0.001642 -0.000055 0.001514 0.000002 0.000001 20 H 0.001642 0.594961 -0.004442 0.001002 -0.000098 -0.000207 21 H -0.000055 -0.004442 0.581076 -0.031629 0.003133 -0.010360 22 H 0.001514 0.001002 -0.031629 0.578450 -0.007475 0.003807 23 H 0.000002 -0.000098 0.003133 -0.007475 0.584582 -0.034659 24 H 0.000001 -0.000207 -0.010360 0.003807 -0.034659 0.598788 Mulliken charges: 1 1 C -0.277191 2 C -0.281482 3 C -0.165211 4 C 0.450376 5 C 0.052640 6 C -0.120719 7 H 0.115748 8 C -0.293121 9 H 0.143980 10 H 0.139328 11 C -0.456046 12 H 0.160956 13 H 0.147056 14 H 0.143116 15 C -0.455159 16 H 0.143794 17 H 0.145880 18 H 0.163509 19 O -0.467824 20 H 0.133891 21 H 0.147203 22 H 0.150482 23 H 0.141346 24 H 0.137452 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001607 2 C 0.016203 3 C -0.031320 4 C 0.450376 5 C 0.052640 6 C -0.004972 8 C -0.009813 11 C -0.004920 15 C -0.001977 19 O -0.467824 Electronic spatial extent (au): = 1249.9730 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3398 Y= -2.3678 Z= 0.7943 Tot= 2.8341 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.3571 YY= -67.3657 ZZ= -60.5898 XY= 3.5647 XZ= -0.7094 YZ= 2.0550 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4138 YY= -4.5949 ZZ= 2.1811 XY= 3.5647 XZ= -0.7094 YZ= 2.0550 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6542 YYY= -7.3573 ZZZ= -2.5648 XYY= 5.9852 XXY= -0.6360 XXZ= 1.2005 XZZ= -0.9982 YZZ= 2.9422 YYZ= 4.4513 XYZ= -2.3714 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -772.3803 YYYY= -497.4916 ZZZZ= -400.3253 XXXY= -7.3477 XXXZ= 8.6497 YYYX= 13.3481 YYYZ= 5.3807 ZZZX= -0.0034 ZZZY= -2.7988 XXYY= -216.1320 XXZZ= -202.0253 YYZZ= -147.9457 XXYZ= -0.7417 YYXZ= -3.2194 ZZXY= -2.6697 N-N= 5.772435845292D+02 E-N=-2.144026062998D+03 KE= 4.224008168279D+02 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 -0.014225139 0.000022428 -0.017689595 2 6 -0.014785870 -0.002115709 0.011727570 3 6 0.012960408 0.015233441 0.027997586 4 6 -0.002487825 0.003698226 0.009513508 5 6 0.000236994 -0.003592252 -0.005181727 6 6 0.000776369 0.014584990 -0.028567692 7 1 -0.002958071 -0.004915525 0.010759283 8 6 0.009818782 0.006236483 -0.001006231 9 1 -0.012301759 0.000122517 -0.000354055 10 1 0.004407014 -0.012216054 -0.000351871 11 6 -0.008248094 -0.012716396 -0.003822818 12 1 -0.003315771 0.011653119 -0.001919635 13 1 0.009409958 0.001615213 -0.006549912 14 1 0.001202118 -0.000576940 0.010293773 15 6 0.015193994 -0.001404460 -0.005603273 16 1 -0.000975163 0.000231693 0.010275088 17 1 -0.007432934 -0.007042445 -0.003388918 18 1 -0.006613212 0.010174389 -0.002488194 19 8 0.003427506 -0.008546088 0.004883549 20 1 -0.005504103 -0.007522792 -0.011219104 21 1 0.005381255 -0.012029482 -0.002039614 22 1 0.003865534 0.011891909 -0.003172600 23 1 0.007289407 0.008649597 0.005085136 24 1 0.004878602 -0.011435860 0.002819745 ------------------------------------------------------------------- Cartesian Forces: Max 0.028567692 RMS 0.009207374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014365761 RMS 0.004288835 Search for a local minimum. Step number 1 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00245 0.00280 0.00350 0.00460 0.00911 Eigenvalues --- 0.01645 0.02255 0.02906 0.03438 0.03981 Eigenvalues --- 0.04017 0.04256 0.04752 0.05090 0.05210 Eigenvalues --- 0.05216 0.05270 0.05346 0.05432 0.05456 Eigenvalues --- 0.05487 0.05797 0.06329 0.06605 0.06732 Eigenvalues --- 0.06782 0.07352 0.07688 0.08877 0.09789 Eigenvalues --- 0.10054 0.11686 0.12140 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16799 Eigenvalues --- 0.22714 0.23316 0.24851 0.24997 0.25972 Eigenvalues --- 0.26410 0.28237 0.28577 0.28809 0.28932 Eigenvalues --- 0.29312 0.31914 0.31955 0.31968 0.31968 Eigenvalues --- 0.31985 0.31999 0.32137 0.32174 0.32189 Eigenvalues --- 0.32196 0.32206 0.32235 0.32291 0.32339 Eigenvalues --- 1.01016 RFO step: Lambda=-1.08508249D-02 EMin= 2.45481991D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02220593 RMS(Int)= 0.00035899 Iteration 2 RMS(Cart)= 0.00038946 RMS(Int)= 0.00013388 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00013388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91716 0.01248 0.00000 0.04096 0.04100 2.95816 R2 2.92127 0.00178 0.00000 0.00436 0.00431 2.92558 R3 2.10415 -0.01240 0.00000 -0.03721 -0.03721 2.06694 R4 2.11001 -0.01263 0.00000 -0.03829 -0.03829 2.07173 R5 2.91135 0.00726 0.00000 0.02554 0.02560 2.93694 R6 2.10903 -0.01300 0.00000 -0.03932 -0.03932 2.06970 R7 2.10846 -0.01252 0.00000 -0.03784 -0.03784 2.07062 R8 2.87611 0.00334 0.00000 0.01159 0.01162 2.88773 R9 2.90216 0.00696 0.00000 0.02272 0.02289 2.92505 R10 2.10871 -0.01400 0.00000 -0.04233 -0.04233 2.06638 R11 2.88041 0.01437 0.00000 0.04835 0.04818 2.92859 R12 2.28235 0.01011 0.00000 0.00990 0.00990 2.29225 R13 2.93229 0.00431 0.00000 0.01509 0.01498 2.94727 R14 2.90402 0.00111 0.00000 0.00373 0.00373 2.90775 R15 2.90894 0.00028 0.00000 0.00096 0.00096 2.90990 R16 2.10927 -0.01202 0.00000 -0.03637 -0.03637 2.07290 R17 2.91736 0.00455 0.00000 0.01531 0.01536 2.93272 R18 2.10595 -0.01229 0.00000 -0.03700 -0.03700 2.06895 R19 2.10902 -0.01295 0.00000 -0.03918 -0.03918 2.06985 R20 2.10500 -0.01201 0.00000 -0.03608 -0.03608 2.06892 R21 2.10314 -0.01141 0.00000 -0.03419 -0.03419 2.06895 R22 2.10469 -0.01036 0.00000 -0.03113 -0.03113 2.07356 R23 2.10486 -0.01030 0.00000 -0.03094 -0.03094 2.07393 R24 2.10228 -0.01073 0.00000 -0.03211 -0.03211 2.07018 R25 2.10526 -0.01212 0.00000 -0.03643 -0.03643 2.06883 A1 1.79889 0.00048 0.00000 0.00410 0.00406 1.80295 A2 1.98349 0.00006 0.00000 -0.00148 -0.00148 1.98201 A3 1.92508 0.00049 0.00000 0.01123 0.01128 1.93636 A4 1.98651 0.00035 0.00000 -0.00045 -0.00043 1.98608 A5 1.91220 -0.00141 0.00000 -0.01099 -0.01102 1.90118 A6 1.85799 -0.00002 0.00000 -0.00225 -0.00230 1.85569 A7 1.78686 0.00097 0.00000 0.01713 0.01706 1.80391 A8 1.93880 0.00063 0.00000 0.01306 0.01302 1.95182 A9 1.96580 0.00063 0.00000 0.00467 0.00468 1.97048 A10 1.93301 -0.00076 0.00000 -0.01021 -0.01040 1.92261 A11 1.94515 0.00005 0.00000 0.00281 0.00261 1.94776 A12 1.89343 -0.00138 0.00000 -0.02505 -0.02508 1.86835 A13 1.87756 -0.00085 0.00000 -0.02043 -0.02060 1.85696 A14 1.78588 -0.00265 0.00000 -0.01477 -0.01524 1.77063 A15 2.01562 0.00081 0.00000 0.00203 0.00194 2.01756 A16 1.76089 -0.00131 0.00000 -0.01437 -0.01453 1.74636 A17 1.97396 -0.00036 0.00000 -0.00041 -0.00053 1.97343 A18 2.02305 0.00378 0.00000 0.04248 0.04254 2.06559 A19 1.87000 -0.00140 0.00000 -0.00499 -0.00496 1.86505 A20 2.20304 0.00360 0.00000 0.01364 0.01359 2.21662 A21 2.21006 -0.00219 0.00000 -0.00849 -0.00854 2.20151 A22 1.73520 0.00216 0.00000 0.02271 0.02267 1.75787 A23 1.92771 -0.00037 0.00000 0.00124 0.00127 1.92897 A24 1.92564 -0.00090 0.00000 -0.00420 -0.00417 1.92146 A25 2.01136 -0.00070 0.00000 -0.00194 -0.00217 2.00919 A26 1.95908 -0.00101 0.00000 -0.01195 -0.01186 1.94722 A27 1.89950 0.00081 0.00000 -0.00401 -0.00409 1.89541 A28 1.95575 -0.00075 0.00000 -0.01729 -0.01745 1.93830 A29 1.97021 0.00012 0.00000 0.01154 0.01135 1.98156 A30 1.73427 0.00049 0.00000 0.00759 0.00696 1.74123 A31 1.97367 0.00073 0.00000 0.00411 0.00438 1.97805 A32 1.81175 -0.00324 0.00000 -0.03562 -0.03559 1.77616 A33 1.99955 0.00241 0.00000 0.02667 0.02651 2.02606 A34 1.61779 0.00503 0.00000 0.03896 0.03914 1.65693 A35 1.97845 -0.00146 0.00000 -0.00128 -0.00134 1.97712 A36 1.97606 -0.00097 0.00000 -0.00431 -0.00430 1.97176 A37 2.00077 -0.00026 0.00000 -0.00200 -0.00247 1.99831 A38 1.98556 -0.00305 0.00000 -0.01997 -0.02003 1.96553 A39 1.89583 0.00091 0.00000 -0.00670 -0.00682 1.88900 A40 1.94316 -0.00356 0.00000 -0.02044 -0.02043 1.92273 A41 1.96874 0.00012 0.00000 0.00153 0.00153 1.97027 A42 1.92876 0.00121 0.00000 0.00589 0.00589 1.93465 A43 1.84842 0.00217 0.00000 0.01492 0.01493 1.86335 A44 1.88036 0.00100 0.00000 0.00434 0.00435 1.88471 A45 1.89034 -0.00084 0.00000 -0.00559 -0.00559 1.88475 A46 1.92813 -0.00031 0.00000 -0.00129 -0.00131 1.92682 A47 1.97197 -0.00025 0.00000 -0.00105 -0.00107 1.97091 A48 1.94501 -0.00335 0.00000 -0.02055 -0.02060 1.92441 A49 1.87305 0.00054 0.00000 0.00495 0.00495 1.87801 A50 1.87827 0.00179 0.00000 0.00965 0.00960 1.88787 A51 1.86300 0.00187 0.00000 0.01001 0.00996 1.87297 D1 0.09519 -0.00066 0.00000 -0.01017 -0.01018 0.08502 D2 2.15918 -0.00072 0.00000 -0.00658 -0.00652 2.15266 D3 -1.99588 -0.00161 0.00000 -0.02619 -0.02625 -2.02213 D4 2.25341 0.00014 0.00000 -0.00878 -0.00879 2.24462 D5 -1.96578 0.00007 0.00000 -0.00519 -0.00514 -1.97092 D6 0.16235 -0.00082 0.00000 -0.02480 -0.02487 0.13748 D7 -1.94498 0.00050 0.00000 -0.00467 -0.00468 -1.94967 D8 0.11900 0.00043 0.00000 -0.00108 -0.00103 0.11798 D9 2.24713 -0.00045 0.00000 -0.02069 -0.02076 2.22637 D10 1.18522 -0.00071 0.00000 -0.00720 -0.00720 1.17802 D11 -2.84537 -0.00025 0.00000 -0.00660 -0.00665 -2.85202 D12 -0.71953 0.00293 0.00000 0.03460 0.03463 -0.68490 D13 -0.97100 -0.00131 0.00000 -0.00791 -0.00790 -0.97890 D14 1.28159 -0.00085 0.00000 -0.00731 -0.00735 1.27424 D15 -2.87575 0.00233 0.00000 0.03388 0.03393 -2.84182 D16 -3.04868 -0.00053 0.00000 0.00296 0.00294 -3.04574 D17 -0.79608 -0.00006 0.00000 0.00356 0.00349 -0.79259 D18 1.32976 0.00312 0.00000 0.04476 0.04477 1.37453 D19 -1.27743 0.00019 0.00000 0.00773 0.00738 -1.27005 D20 0.56892 -0.00255 0.00000 -0.02027 -0.02028 0.54864 D21 2.78280 0.00077 0.00000 0.02393 0.02368 2.80648 D22 2.93767 -0.00072 0.00000 -0.01224 -0.01236 2.92531 D23 -1.49916 -0.00346 0.00000 -0.04023 -0.04002 -1.53918 D24 0.71471 -0.00014 0.00000 0.00397 0.00394 0.71866 D25 0.82800 0.00153 0.00000 0.02465 0.02447 0.85247 D26 2.67435 -0.00121 0.00000 -0.00334 -0.00319 2.67116 D27 -1.39496 0.00211 0.00000 0.04086 0.04077 -1.35419 D28 1.24394 -0.00114 0.00000 -0.00120 -0.00121 1.24274 D29 -1.88427 -0.00162 0.00000 -0.01411 -0.01424 -1.89851 D30 -0.61997 0.00251 0.00000 0.02656 0.02645 -0.59352 D31 2.53501 0.00202 0.00000 0.01364 0.01342 2.54842 D32 -2.79226 -0.00102 0.00000 -0.01519 -0.01523 -2.80749 D33 0.36272 -0.00151 0.00000 -0.02811 -0.02826 0.33446 D34 -0.99083 0.00275 0.00000 0.03281 0.03257 -0.95826 D35 -3.05644 0.00087 0.00000 0.01532 0.01508 -3.04136 D36 1.05700 0.00161 0.00000 0.02898 0.02886 1.08586 D37 0.94481 0.00067 0.00000 0.00239 0.00237 0.94718 D38 -1.12080 -0.00121 0.00000 -0.01510 -0.01512 -1.13592 D39 2.99264 -0.00047 0.00000 -0.00144 -0.00134 2.99130 D40 3.08327 0.00135 0.00000 0.01468 0.01456 3.09784 D41 1.01766 -0.00053 0.00000 -0.00281 -0.00292 1.01474 D42 -1.15208 0.00021 0.00000 0.01085 0.01085 -1.14122 D43 -0.00022 -0.00070 0.00000 -0.01688 -0.01699 -0.01721 D44 -2.12163 -0.00091 0.00000 -0.02743 -0.02752 -2.14914 D45 2.06071 -0.00109 0.00000 -0.02051 -0.02054 2.04017 D46 3.12792 -0.00015 0.00000 -0.00368 -0.00388 3.12404 D47 1.00651 -0.00036 0.00000 -0.01423 -0.01441 0.99211 D48 -1.09434 -0.00054 0.00000 -0.00730 -0.00743 -1.10177 D49 -1.23040 0.00020 0.00000 0.01519 0.01492 -1.21549 D50 2.80200 0.00005 0.00000 0.01073 0.01068 2.81268 D51 0.62459 -0.00113 0.00000 -0.00021 -0.00021 0.62438 D52 0.82941 0.00080 0.00000 0.02995 0.02974 0.85916 D53 -1.42137 0.00066 0.00000 0.02549 0.02551 -1.39586 D54 2.68440 -0.00053 0.00000 0.01455 0.01462 2.69903 D55 3.01704 0.00046 0.00000 0.01241 0.01224 3.02928 D56 0.76625 0.00031 0.00000 0.00795 0.00801 0.77426 D57 -1.41115 -0.00087 0.00000 -0.00299 -0.00288 -1.41404 D58 -1.27363 0.00106 0.00000 0.03099 0.03096 -1.24267 D59 0.80167 0.00143 0.00000 0.03688 0.03685 0.83852 D60 2.92058 0.00132 0.00000 0.03498 0.03495 2.95553 D61 3.06092 -0.00100 0.00000 0.00288 0.00293 3.06385 D62 -1.14696 -0.00062 0.00000 0.00877 0.00881 -1.13815 D63 0.97194 -0.00074 0.00000 0.00687 0.00692 0.97887 D64 0.84281 0.00023 0.00000 0.02399 0.02397 0.86678 D65 2.91810 0.00061 0.00000 0.02989 0.02986 2.94797 D66 -1.24617 0.00049 0.00000 0.02799 0.02797 -1.21820 D67 -3.07217 -0.00115 0.00000 -0.03358 -0.03355 -3.10572 D68 -0.97370 -0.00085 0.00000 -0.02886 -0.02886 -1.00256 D69 1.12388 -0.00101 0.00000 -0.03144 -0.03142 1.09245 D70 -1.15431 0.00041 0.00000 -0.01500 -0.01499 -1.16930 D71 0.94416 0.00071 0.00000 -0.01028 -0.01029 0.93386 D72 3.04174 0.00055 0.00000 -0.01286 -0.01286 3.02887 D73 1.09331 -0.00065 0.00000 -0.02992 -0.02992 1.06339 D74 -3.09140 -0.00035 0.00000 -0.02520 -0.02523 -3.11664 D75 -0.99382 -0.00051 0.00000 -0.02778 -0.02780 -1.02162 D76 1.03448 -0.00109 0.00000 -0.02566 -0.02615 1.00833 D77 3.08125 -0.00011 0.00000 -0.00665 -0.00685 3.07440 D78 -1.00529 -0.00176 0.00000 -0.03546 -0.03558 -1.04087 D79 -0.98352 0.00052 0.00000 0.00093 0.00053 -0.98299 D80 1.06325 0.00150 0.00000 0.01994 0.01983 1.08308 D81 -3.02329 -0.00015 0.00000 -0.00887 -0.00891 -3.03220 D82 3.13902 0.00047 0.00000 0.00518 0.00507 -3.13909 D83 -1.09739 0.00145 0.00000 0.02420 0.02437 -1.07302 D84 1.09925 -0.00020 0.00000 -0.00461 -0.00436 1.09489 Item Value Threshold Converged? Maximum Force 0.014366 0.000450 NO RMS Force 0.004289 0.000300 NO Maximum Displacement 0.096093 0.001800 NO RMS Displacement 0.022168 0.001200 NO Predicted change in Energy=-5.805893D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007588 -0.003229 -0.009974 2 6 0 0.003547 0.007352 1.555344 3 6 0 1.518187 0.009586 1.903603 4 6 0 2.035773 -1.392808 1.586502 5 6 0 2.050704 -1.527987 0.042736 6 6 0 1.491008 -0.133756 -0.375954 7 1 0 1.711803 0.127953 -1.418073 8 6 0 2.107762 0.792654 0.705645 9 1 0 3.202144 0.824290 0.705818 10 1 0 1.735225 1.820697 0.641921 11 6 0 1.202534 -2.732519 -0.401506 12 1 0 1.706664 -3.667454 -0.136194 13 1 0 0.217361 -2.758658 0.075389 14 1 0 1.052737 -2.724986 -1.488489 15 6 0 3.493021 -1.732101 -0.456467 16 1 0 3.513729 -1.791908 -1.552114 17 1 0 4.167128 -0.922500 -0.156091 18 1 0 3.904503 -2.664178 -0.055903 19 8 0 2.372414 -2.244039 2.382406 20 1 0 1.769944 0.340729 2.914870 21 1 0 -0.478087 0.903913 1.960013 22 1 0 -0.509261 -0.857309 1.991236 23 1 0 -0.636342 -0.789555 -0.437417 24 1 0 -0.388989 0.945407 -0.405601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565393 0.000000 3 C 2.447433 1.554164 0.000000 4 C 2.941937 2.468069 1.528122 0.000000 5 C 2.562076 2.972558 2.471949 1.549745 0.000000 6 C 1.548150 2.441795 2.284220 2.394413 1.559629 7 H 2.226265 3.431311 3.329419 3.383067 2.234045 8 C 2.370705 2.401335 1.547869 2.357400 2.414142 9 H 3.391095 3.408828 2.221293 2.655475 2.701611 10 H 2.605584 2.668570 2.217897 3.362911 3.416465 11 C 3.011099 3.574035 3.596152 2.537970 1.538714 12 H 4.047362 4.389318 4.209147 2.872283 2.174327 13 H 2.765914 3.144327 3.563382 2.730501 2.208339 14 H 3.273875 4.222723 4.381873 3.492367 2.184809 15 C 3.929709 4.387426 3.536010 2.532274 1.539852 16 H 4.239957 5.021455 4.378304 3.492069 2.180285 17 H 4.277226 4.596634 3.482529 2.792936 2.210294 18 H 4.731513 4.995062 4.084505 2.793927 2.176518 19 O 4.050818 3.371102 2.457190 1.213007 2.467850 20 H 3.439861 2.253800 1.093480 2.200085 3.438034 21 H 2.219262 1.095240 2.188176 3.425482 3.998109 22 H 2.232929 1.095725 2.206747 2.632066 3.286318 23 H 1.093777 2.239557 3.280396 3.405931 2.827728 24 H 1.096311 2.208922 3.137755 3.913463 3.502969 6 7 8 9 10 6 C 0.000000 7 H 1.096930 0.000000 8 C 1.551926 2.260263 0.000000 9 H 2.239658 2.686432 1.094840 0.000000 10 H 2.217114 2.666366 1.095316 1.774475 0.000000 11 C 2.614850 3.078160 3.804217 4.227943 4.701519 12 H 3.548382 4.006040 4.556549 4.808452 5.543111 13 H 2.952287 3.577193 4.072181 4.705729 4.857505 14 H 2.853820 2.928922 4.277977 4.693857 5.066326 15 C 2.563054 2.749041 3.105452 2.823234 4.113232 16 H 2.867790 2.636431 3.708663 3.469846 4.585606 17 H 2.798585 2.953756 2.815196 2.173788 3.751814 18 H 3.511471 3.802557 3.969625 3.639084 5.030589 19 O 3.583116 4.528399 3.478947 3.593611 4.467368 20 H 3.336534 4.338554 2.280139 2.676740 2.712528 21 H 3.226582 4.099903 2.876184 3.888888 2.734339 22 H 3.182482 4.186557 3.350214 4.272541 3.745675 23 H 2.226986 2.705049 3.367504 4.318039 3.688186 24 H 2.167916 2.471166 2.737146 3.761139 2.525019 11 12 13 14 15 11 C 0.000000 12 H 1.094824 0.000000 13 H 1.094841 1.757470 0.000000 14 H 1.097281 1.773293 1.773330 0.000000 15 C 2.500038 2.653156 3.473706 2.829465 0.000000 16 H 2.747776 2.964453 3.801238 2.632710 1.097474 17 H 3.482129 3.686333 4.361848 3.837143 1.095491 18 H 2.724839 2.417334 3.690688 3.191953 1.094777 19 O 3.058988 2.968617 3.198659 4.117850 3.094679 20 H 4.556881 5.037711 4.481001 5.413184 4.316425 21 H 4.650258 5.483121 4.177305 5.234930 5.343935 22 H 3.488821 4.163316 2.795278 4.246945 4.772292 23 H 2.675418 3.723266 2.206614 2.775542 4.235610 24 H 4.007506 5.073739 3.784060 4.089377 4.716104 16 17 18 19 20 16 H 0.000000 17 H 1.769656 0.000000 18 H 1.775445 1.764214 0.000000 19 O 4.121586 3.378081 2.910183 0.000000 20 H 5.248130 4.095490 4.734058 2.706937 0.000000 21 H 5.961299 5.421412 6.000190 4.267713 2.506506 22 H 5.441806 5.146249 5.190074 3.221815 2.735539 23 H 4.412522 4.813538 4.927376 4.372590 4.278503 24 H 4.902917 4.930471 5.620095 5.056768 4.006515 21 22 23 24 21 H 0.000000 22 H 1.761774 0.000000 23 H 2.939482 2.432919 0.000000 24 H 2.367655 3.001513 1.752795 0.000000 Stoichiometry C9H14O Framework group C1[X(C9H14O)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482743 -1.179682 -0.570038 2 6 0 1.908351 0.316388 -0.746356 3 6 0 1.101055 1.052027 0.359326 4 6 0 -0.353132 1.072589 -0.109792 5 6 0 -0.882583 -0.379484 0.003677 6 6 0 0.391129 -1.112686 0.525707 7 1 0 0.174717 -2.083460 0.988330 8 6 0 1.016353 -0.038255 1.454775 9 1 0 0.387581 0.249221 2.303702 10 1 0 1.997983 -0.334273 1.840123 11 6 0 -1.407166 -0.870253 -1.357058 12 1 0 -2.342298 -0.359028 -1.607691 13 1 0 -0.710074 -0.673880 -2.178142 14 1 0 -1.606741 -1.948956 -1.332640 15 6 0 -2.032335 -0.444943 1.025895 16 1 0 -2.386830 -1.477600 1.137268 17 1 0 -1.741308 -0.085668 2.019034 18 1 0 -2.873393 0.170359 0.690393 19 8 0 -0.981321 2.034722 -0.498464 20 1 0 1.475174 2.040811 0.638684 21 1 0 2.982662 0.455902 -0.585292 22 1 0 1.679076 0.710317 -1.742783 23 1 0 1.147811 -1.651274 -1.498354 24 1 0 2.319708 -1.784449 -0.201739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8635520 1.4038563 1.2313849 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 576.1277794938 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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. One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 1.34D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/556638/Gau-9726.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999965 -0.008152 0.000184 0.001928 Ang= -0.96 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -426.607766595 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0096 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 -0.000847934 0.000928813 -0.001068012 2 6 -0.002414419 -0.001681699 -0.000977961 3 6 0.004386194 0.001414661 -0.001376621 4 6 0.000117853 0.000926079 0.002685242 5 6 -0.002473885 -0.002161520 -0.002346853 6 6 0.000117764 0.001928629 0.002805623 7 1 0.000264614 -0.000592979 0.001631255 8 6 0.000809962 0.001181673 -0.000361897 9 1 -0.000376640 0.000046391 -0.000299466 10 1 -0.000294122 0.000353747 0.000475548 11 6 -0.000469731 -0.002309104 -0.000011462 12 1 0.000329142 0.000314247 0.000391890 13 1 0.000077153 0.000855535 -0.000515819 14 1 0.000458969 0.000162601 0.000103906 15 6 0.003098277 -0.000077766 -0.000435992 16 1 -0.000658160 -0.000313148 0.000371999 17 1 -0.000649295 0.000043509 -0.000356963 18 1 -0.000322936 0.000031256 0.000503639 19 8 -0.000192528 -0.000762423 -0.001677393 20 1 -0.001284692 -0.000435732 -0.001056197 21 1 0.000336846 0.000221695 -0.000336298 22 1 -0.000451860 0.000411778 -0.000383019 23 1 0.000727918 -0.000595930 0.001187428 24 1 -0.000288490 0.000109687 0.001047423 ------------------------------------------------------------------- Cartesian Forces: Max 0.004386194 RMS 0.001216823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002062138 RMS 0.000555091 Search for a local minimum. Step number 2 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.52D-03 DEPred=-5.81D-03 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 5.0454D-01 7.9838D-01 Trust test= 9.50D-01 RLast= 2.66D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00280 0.00346 0.00460 0.00905 Eigenvalues --- 0.01563 0.02221 0.02855 0.03500 0.03981 Eigenvalues --- 0.04149 0.04210 0.04575 0.05076 0.05268 Eigenvalues --- 0.05271 0.05310 0.05502 0.05536 0.05544 Eigenvalues --- 0.05561 0.05720 0.06426 0.06775 0.06842 Eigenvalues --- 0.06895 0.07400 0.07576 0.08850 0.09963 Eigenvalues --- 0.10360 0.12013 0.12251 0.15834 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16031 0.16901 Eigenvalues --- 0.22651 0.23517 0.24500 0.24974 0.25952 Eigenvalues --- 0.26411 0.27781 0.28517 0.28796 0.29061 Eigenvalues --- 0.29635 0.31234 0.31923 0.31967 0.31973 Eigenvalues --- 0.31992 0.32066 0.32143 0.32180 0.32190 Eigenvalues --- 0.32202 0.32226 0.32280 0.32329 0.32889 Eigenvalues --- 1.01103 RFO step: Lambda=-7.77617398D-04 EMin= 2.45503744D-03 Quartic linear search produced a step of 0.01063. Iteration 1 RMS(Cart)= 0.02942112 RMS(Int)= 0.00099448 Iteration 2 RMS(Cart)= 0.00102987 RMS(Int)= 0.00003342 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00003341 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95816 -0.00206 0.00044 -0.00552 -0.00510 2.95307 R2 2.92558 0.00058 0.00005 0.00114 0.00118 2.92676 R3 2.06694 -0.00045 -0.00040 -0.00245 -0.00284 2.06410 R4 2.07173 -0.00018 -0.00041 -0.00163 -0.00204 2.06969 R5 2.93694 0.00200 0.00027 0.00911 0.00938 2.94633 R6 2.06970 -0.00009 -0.00042 -0.00137 -0.00179 2.06791 R7 2.07062 -0.00027 -0.00040 -0.00188 -0.00229 2.06833 R8 2.88773 0.00041 0.00012 0.00122 0.00137 2.88910 R9 2.92505 -0.00049 0.00024 -0.00237 -0.00215 2.92290 R10 2.06638 -0.00140 -0.00045 -0.00559 -0.00604 2.06034 R11 2.92859 -0.00008 0.00051 0.00164 0.00217 2.93076 R12 2.29225 -0.00062 0.00011 -0.00034 -0.00024 2.29201 R13 2.94727 0.00142 0.00016 0.00641 0.00654 2.95382 R14 2.90775 0.00056 0.00004 0.00204 0.00208 2.90983 R15 2.90990 0.00139 0.00001 0.00492 0.00493 2.91482 R16 2.07290 -0.00164 -0.00039 -0.00616 -0.00655 2.06635 R17 2.93272 -0.00001 0.00016 -0.00024 -0.00006 2.93266 R18 2.06895 -0.00038 -0.00039 -0.00220 -0.00259 2.06636 R19 2.06985 0.00040 -0.00042 0.00019 -0.00023 2.06962 R20 2.06892 -0.00002 -0.00038 -0.00106 -0.00145 2.06747 R21 2.06895 -0.00031 -0.00036 -0.00192 -0.00229 2.06666 R22 2.07356 -0.00016 -0.00033 -0.00138 -0.00171 2.07185 R23 2.07393 -0.00037 -0.00033 -0.00200 -0.00233 2.07159 R24 2.07018 -0.00047 -0.00034 -0.00234 -0.00268 2.06750 R25 2.06883 0.00004 -0.00039 -0.00089 -0.00128 2.06755 A1 1.80295 0.00024 0.00004 -0.00363 -0.00362 1.79933 A2 1.98201 -0.00051 -0.00002 -0.00928 -0.00933 1.97268 A3 1.93636 -0.00061 0.00012 -0.00406 -0.00392 1.93244 A4 1.98608 -0.00008 -0.00000 -0.00253 -0.00261 1.98347 A5 1.90118 0.00042 -0.00012 0.01026 0.01015 1.91133 A6 1.85569 0.00052 -0.00002 0.00941 0.00936 1.86505 A7 1.80391 -0.00039 0.00018 -0.00057 -0.00038 1.80353 A8 1.95182 -0.00013 0.00014 -0.00395 -0.00381 1.94801 A9 1.97048 0.00000 0.00005 -0.00030 -0.00028 1.97020 A10 1.92261 0.00005 -0.00011 -0.00355 -0.00369 1.91892 A11 1.94776 0.00049 0.00003 0.00795 0.00798 1.95574 A12 1.86835 -0.00001 -0.00027 0.00037 0.00011 1.86846 A13 1.85696 -0.00061 -0.00022 -0.00422 -0.00445 1.85251 A14 1.77063 0.00030 -0.00016 -0.00006 -0.00024 1.77039 A15 2.01756 -0.00027 0.00002 -0.00940 -0.00938 2.00818 A16 1.74636 0.00079 -0.00015 0.00853 0.00838 1.75475 A17 1.97343 0.00002 -0.00001 0.00174 0.00163 1.97507 A18 2.06559 -0.00013 0.00045 0.00474 0.00518 2.07077 A19 1.86505 0.00017 -0.00005 0.00030 0.00023 1.86528 A20 2.21662 0.00186 0.00014 0.00796 0.00799 2.22461 A21 2.20151 -0.00203 -0.00009 -0.00828 -0.00847 2.19304 A22 1.75787 -0.00092 0.00024 -0.00700 -0.00674 1.75113 A23 1.92897 0.00045 0.00001 0.00070 0.00070 1.92968 A24 1.92146 -0.00005 -0.00004 -0.00618 -0.00622 1.91524 A25 2.00919 0.00075 -0.00002 0.00991 0.00992 2.01911 A26 1.94722 0.00052 -0.00013 0.00368 0.00347 1.95070 A27 1.89541 -0.00073 -0.00004 -0.00198 -0.00206 1.89335 A28 1.93830 -0.00034 -0.00019 -0.00385 -0.00408 1.93422 A29 1.98156 0.00014 0.00012 0.00144 0.00153 1.98309 A30 1.74123 0.00029 0.00007 0.00599 0.00608 1.74730 A31 1.97805 -0.00034 0.00005 -0.00708 -0.00703 1.97102 A32 1.77616 0.00095 -0.00038 0.00993 0.00955 1.78571 A33 2.02606 -0.00058 0.00028 -0.00437 -0.00409 2.02197 A34 1.65693 -0.00075 0.00042 -0.00706 -0.00666 1.65027 A35 1.97712 0.00026 -0.00001 0.00447 0.00446 1.98157 A36 1.97176 0.00009 -0.00005 -0.00364 -0.00367 1.96809 A37 1.99831 0.00014 -0.00003 0.00005 0.00006 1.99836 A38 1.96553 0.00037 -0.00021 0.00356 0.00330 1.96883 A39 1.88900 -0.00012 -0.00007 0.00177 0.00169 1.89070 A40 1.92273 -0.00055 -0.00022 -0.00323 -0.00345 1.91928 A41 1.97027 -0.00045 0.00002 -0.00271 -0.00270 1.96757 A42 1.93465 -0.00037 0.00006 -0.00309 -0.00304 1.93161 A43 1.86335 0.00071 0.00016 0.00654 0.00670 1.87005 A44 1.88471 0.00045 0.00005 0.00275 0.00279 1.88750 A45 1.88475 0.00031 -0.00006 0.00036 0.00030 1.88504 A46 1.92682 -0.00071 -0.00001 -0.00494 -0.00496 1.92186 A47 1.97091 -0.00020 -0.00001 -0.00088 -0.00089 1.97002 A48 1.92441 -0.00052 -0.00022 -0.00376 -0.00399 1.92042 A49 1.87801 0.00049 0.00005 0.00310 0.00315 1.88115 A50 1.88787 0.00054 0.00010 0.00287 0.00295 1.89083 A51 1.87297 0.00048 0.00011 0.00417 0.00428 1.87724 D1 0.08502 0.00022 -0.00011 -0.00528 -0.00539 0.07963 D2 2.15266 -0.00001 -0.00007 -0.01174 -0.01180 2.14085 D3 -2.02213 -0.00012 -0.00028 -0.01436 -0.01464 -2.03677 D4 2.24462 -0.00000 -0.00009 -0.01621 -0.01629 2.22833 D5 -1.97092 -0.00024 -0.00005 -0.02267 -0.02270 -1.99363 D6 0.13748 -0.00034 -0.00026 -0.02529 -0.02554 0.11194 D7 -1.94967 -0.00012 -0.00005 -0.01338 -0.01343 -1.96310 D8 0.11798 -0.00036 -0.00001 -0.01984 -0.01985 0.09813 D9 2.22637 -0.00046 -0.00022 -0.02246 -0.02268 2.20369 D10 1.17802 0.00059 -0.00008 0.01266 0.01258 1.19060 D11 -2.85202 -0.00006 -0.00007 0.00073 0.00065 -2.85137 D12 -0.68490 -0.00050 0.00037 0.00005 0.00043 -0.68447 D13 -0.97890 0.00110 -0.00008 0.02808 0.02799 -0.95091 D14 1.27424 0.00045 -0.00008 0.01614 0.01606 1.29030 D15 -2.84182 0.00001 0.00036 0.01546 0.01584 -2.82598 D16 -3.04574 0.00020 0.00003 0.01075 0.01077 -3.03497 D17 -0.79259 -0.00045 0.00004 -0.00119 -0.00117 -0.79376 D18 1.37453 -0.00089 0.00048 -0.00187 -0.00139 1.37314 D19 -1.27005 -0.00065 0.00008 -0.00020 -0.00010 -1.27014 D20 0.54864 0.00013 -0.00022 0.00779 0.00761 0.55625 D21 2.80648 0.00002 0.00025 0.00769 0.00796 2.81444 D22 2.92531 -0.00030 -0.00013 0.00645 0.00632 2.93163 D23 -1.53918 0.00048 -0.00043 0.01444 0.01403 -1.52516 D24 0.71866 0.00037 0.00004 0.01434 0.01438 0.73303 D25 0.85247 -0.00063 0.00026 0.00325 0.00353 0.85600 D26 2.67116 0.00015 -0.00003 0.01124 0.01123 2.68239 D27 -1.35419 0.00004 0.00043 0.01114 0.01158 -1.34261 D28 1.24274 0.00028 -0.00001 0.00279 0.00275 1.24549 D29 -1.89851 0.00042 -0.00015 0.02573 0.02569 -1.87282 D30 -0.59352 -0.00016 0.00028 0.00096 0.00125 -0.59227 D31 2.54842 -0.00002 0.00014 0.02390 0.02419 2.57261 D32 -2.80749 -0.00054 -0.00016 -0.01141 -0.01161 -2.81910 D33 0.33446 -0.00040 -0.00030 0.01153 0.01132 0.34578 D34 -0.95826 0.00005 0.00035 -0.00308 -0.00272 -0.96098 D35 -3.04136 0.00022 0.00016 -0.00084 -0.00067 -3.04203 D36 1.08586 0.00011 0.00031 -0.00387 -0.00356 1.08230 D37 0.94718 -0.00029 0.00003 -0.00519 -0.00515 0.94203 D38 -1.13592 -0.00013 -0.00016 -0.00294 -0.00310 -1.13902 D39 2.99130 -0.00024 -0.00001 -0.00598 -0.00599 2.98531 D40 3.09784 0.00025 0.00015 0.00620 0.00640 3.10424 D41 1.01474 0.00042 -0.00003 0.00845 0.00845 1.02319 D42 -1.14122 0.00031 0.00012 0.00541 0.00556 -1.13566 D43 -0.01721 0.00003 -0.00018 -0.00122 -0.00141 -0.01862 D44 -2.14914 -0.00052 -0.00029 -0.00914 -0.00947 -2.15862 D45 2.04017 0.00013 -0.00022 -0.00314 -0.00338 2.03679 D46 3.12404 -0.00010 -0.00004 -0.02391 -0.02381 3.10023 D47 0.99211 -0.00066 -0.00015 -0.03182 -0.03187 0.96023 D48 -1.10177 -0.00001 -0.00008 -0.02583 -0.02578 -1.12755 D49 -1.21549 -0.00059 0.00016 -0.00880 -0.00863 -1.22412 D50 2.81268 -0.00020 0.00011 -0.00143 -0.00133 2.81135 D51 0.62438 0.00006 -0.00000 0.00119 0.00120 0.62559 D52 0.85916 -0.00029 0.00032 -0.00774 -0.00743 0.85173 D53 -1.39586 0.00010 0.00027 -0.00036 -0.00012 -1.39599 D54 2.69903 0.00036 0.00016 0.00226 0.00241 2.70143 D55 3.02928 -0.00025 0.00013 0.00057 0.00073 3.03001 D56 0.77426 0.00014 0.00009 0.00794 0.00803 0.78229 D57 -1.41404 0.00040 -0.00003 0.01056 0.01057 -1.40347 D58 -1.24267 0.00014 0.00033 0.07818 0.07853 -1.16415 D59 0.83852 0.00036 0.00039 0.08248 0.08288 0.92140 D60 2.95553 0.00017 0.00037 0.07880 0.07919 3.03472 D61 3.06385 0.00055 0.00003 0.08050 0.08051 -3.13882 D62 -1.13815 0.00077 0.00009 0.08480 0.08487 -1.05328 D63 0.97887 0.00058 0.00007 0.08112 0.08118 1.06004 D64 0.86678 -0.00011 0.00025 0.06973 0.06999 0.93677 D65 2.94797 0.00011 0.00032 0.07403 0.07435 3.02232 D66 -1.21820 -0.00008 0.00030 0.07035 0.07066 -1.14755 D67 -3.10572 0.00002 -0.00036 -0.07722 -0.07756 3.09990 D68 -1.00256 0.00001 -0.00031 -0.07735 -0.07765 -1.08021 D69 1.09245 0.00013 -0.00033 -0.07526 -0.07559 1.01687 D70 -1.16930 -0.00084 -0.00016 -0.08713 -0.08730 -1.25659 D71 0.93386 -0.00085 -0.00011 -0.08727 -0.08738 0.84648 D72 3.02887 -0.00073 -0.00014 -0.08517 -0.08532 2.94355 D73 1.06339 -0.00004 -0.00032 -0.07303 -0.07335 0.99004 D74 -3.11664 -0.00005 -0.00027 -0.07316 -0.07344 3.09311 D75 -1.02162 0.00007 -0.00030 -0.07107 -0.07137 -1.09300 D76 1.00833 0.00015 -0.00028 0.00344 0.00317 1.01151 D77 3.07440 0.00007 -0.00007 0.00462 0.00457 3.07898 D78 -1.04087 0.00032 -0.00038 0.01005 0.00970 -1.03117 D79 -0.98299 0.00015 0.00001 0.00289 0.00287 -0.98012 D80 1.08308 0.00007 0.00021 0.00408 0.00427 1.08735 D81 -3.03220 0.00033 -0.00009 0.00951 0.00940 -3.02279 D82 -3.13909 0.00022 0.00005 0.00708 0.00712 -3.13197 D83 -1.07302 0.00014 0.00026 0.00826 0.00852 -1.06450 D84 1.09489 0.00039 -0.00005 0.01369 0.01365 1.10854 Item Value Threshold Converged? Maximum Force 0.002062 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.143165 0.001800 NO RMS Displacement 0.029415 0.001200 NO Predicted change in Energy=-4.380341D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009461 -0.001453 -0.002423 2 6 0 0.007432 0.006169 1.560163 3 6 0 1.528324 0.007073 1.903342 4 6 0 2.037944 -1.397487 1.579503 5 6 0 2.047931 -1.527519 0.034104 6 6 0 1.490323 -0.123992 -0.368940 7 1 0 1.710707 0.139965 -1.406931 8 6 0 2.111268 0.801434 0.711056 9 1 0 3.204104 0.837763 0.703128 10 1 0 1.732173 1.827641 0.659677 11 6 0 1.202914 -2.734791 -0.412521 12 1 0 1.674896 -3.664380 -0.080767 13 1 0 0.191757 -2.720129 0.003863 14 1 0 1.119023 -2.765495 -1.505253 15 6 0 3.493971 -1.732505 -0.462006 16 1 0 3.503723 -1.867668 -1.549838 17 1 0 4.148757 -0.888866 -0.224249 18 1 0 3.925535 -2.625616 -0.000311 19 8 0 2.353653 -2.266825 2.364144 20 1 0 1.773109 0.329273 2.915760 21 1 0 -0.466912 0.905833 1.963991 22 1 0 -0.511644 -0.853425 1.995619 23 1 0 -0.628821 -0.798837 -0.419119 24 1 0 -0.404788 0.943429 -0.390296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562696 0.000000 3 C 2.448836 1.559129 0.000000 4 C 2.939944 2.468522 1.528847 0.000000 5 C 2.561849 2.974002 2.473664 1.550892 0.000000 6 C 1.548775 2.436667 2.276376 2.391256 1.563092 7 H 2.225223 3.423841 3.317956 3.374852 2.229530 8 C 2.377219 2.404071 1.546732 2.365339 2.426169 9 H 3.395451 3.412444 2.222341 2.669139 2.716411 10 H 2.610987 2.665215 2.214210 3.367644 3.427557 11 C 3.018140 3.582390 3.603739 2.540436 1.539816 12 H 4.032398 4.352702 4.175852 2.833215 2.172217 13 H 2.726120 3.144637 3.582187 2.764133 2.206494 14 H 3.342440 4.279548 4.412843 3.497368 2.182906 15 C 3.934692 4.389546 3.533380 2.529824 1.542459 16 H 4.268456 5.040577 4.397875 3.487456 2.178051 17 H 4.257639 4.597368 3.492281 2.822720 2.210904 18 H 4.729739 4.971207 4.037520 2.750838 2.175408 19 O 4.039414 3.364170 2.462543 1.212882 2.463560 20 H 3.435510 2.249368 1.090286 2.199413 3.439061 21 H 2.213417 1.094292 2.189158 3.424532 3.996260 22 H 2.229399 1.094515 2.215951 2.639992 3.294445 23 H 1.092274 2.229441 3.270564 3.385928 2.810940 24 H 1.095231 2.202878 3.142365 3.914963 3.507354 6 7 8 9 10 6 C 0.000000 7 H 1.093465 0.000000 8 C 1.551895 2.254741 0.000000 9 H 2.238604 2.677593 1.093469 0.000000 10 H 2.219329 2.668254 1.095196 1.774353 0.000000 11 C 2.626932 3.083980 3.820003 4.244123 4.716515 12 H 3.556888 4.029024 4.556413 4.818948 5.542006 13 H 2.926633 3.532377 4.072598 4.714001 4.846152 14 H 2.899415 2.966725 4.315039 4.712535 5.114663 15 C 2.571105 2.753010 3.115894 2.836871 4.127560 16 H 2.913538 2.695537 3.764927 3.533409 4.655712 17 H 2.770061 2.898503 2.807717 2.175695 3.741740 18 H 3.510593 3.812149 3.942370 3.606977 5.007786 19 O 3.578662 4.519627 3.493661 3.622251 4.478404 20 H 3.327863 4.327284 2.279914 2.683663 2.708633 21 H 3.214635 4.085546 2.868407 3.882109 2.717893 22 H 3.182937 4.183660 3.356834 4.282223 3.742670 23 H 2.224568 2.707491 3.368419 4.316157 3.692761 24 H 2.175153 2.480810 2.750214 3.772379 2.539858 11 12 13 14 15 11 C 0.000000 12 H 1.094058 0.000000 13 H 1.093631 1.760247 0.000000 14 H 1.096378 1.773739 1.771811 0.000000 15 C 2.501194 2.680769 3.478082 2.792098 0.000000 16 H 2.709081 2.954819 3.756301 2.548505 1.096240 17 H 3.481505 3.720760 4.366166 3.787083 1.094075 18 H 2.755812 2.480097 3.734976 3.187621 1.094100 19 O 3.041885 2.896802 3.232678 4.092093 3.094018 20 H 4.559722 4.993804 4.503184 5.436063 4.315275 21 H 4.657281 5.445661 4.174152 5.294289 5.341806 22 H 3.504052 4.122354 2.818945 4.309431 4.780969 23 H 2.665185 3.692279 2.131578 2.846470 4.227409 24 H 4.014288 5.064859 3.732679 4.161881 4.729280 16 17 18 19 20 16 H 0.000000 17 H 1.769550 0.000000 18 H 1.775793 1.765297 0.000000 19 O 4.098932 3.438161 2.861851 0.000000 20 H 5.269074 4.121556 4.676299 2.716806 0.000000 21 H 5.983748 5.414217 5.968518 4.263973 2.501195 22 H 5.451800 5.162210 5.178123 3.216121 2.732312 23 H 4.415749 4.782398 4.924904 4.335516 4.261844 24 H 4.952097 4.911177 5.625110 5.049918 4.006299 21 22 23 24 21 H 0.000000 22 H 1.760111 0.000000 23 H 2.934507 2.418196 0.000000 24 H 2.355407 2.988762 1.756847 0.000000 Stoichiometry C9H14O Framework group C1[X(C9H14O)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.478214 -1.172633 -0.593316 2 6 0 1.904962 0.322324 -0.751454 3 6 0 1.102633 1.046142 0.372486 4 6 0 -0.353067 1.072446 -0.094012 5 6 0 -0.883809 -0.381440 0.004961 6 6 0 0.398966 -1.113987 0.515958 7 1 0 0.182889 -2.085509 0.968864 8 6 0 1.032416 -0.054709 1.456728 9 1 0 0.412779 0.217278 2.315650 10 1 0 2.020551 -0.350597 1.824819 11 6 0 -1.424162 -0.853831 -1.357353 12 1 0 -2.316496 -0.280026 -1.624655 13 1 0 -0.701403 -0.721972 -2.167453 14 1 0 -1.699301 -1.914393 -1.317955 15 6 0 -2.029626 -0.448616 1.035383 16 1 0 -2.437932 -1.465026 1.079413 17 1 0 -1.710476 -0.172725 2.044852 18 1 0 -2.834593 0.233435 0.745749 19 8 0 -0.982556 2.029162 -0.493410 20 1 0 1.481809 2.029910 0.650241 21 1 0 2.978849 0.454413 -0.587765 22 1 0 1.679271 0.726755 -1.743151 23 1 0 1.123899 -1.616781 -1.526192 24 1 0 2.321431 -1.782239 -0.251416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8663785 1.3977271 1.2322296 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 575.9697672780 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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. One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 1.35D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/556638/Gau-9726.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004484 -0.002742 0.001307 Ang= -0.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -426.608184972 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0096 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 0.000519645 0.000660860 0.000113884 2 6 -0.000306247 -0.000839783 -0.000635922 3 6 0.002262599 -0.000091922 -0.000596191 4 6 -0.002030363 -0.000443374 0.000867390 5 6 -0.001003719 0.000359670 -0.000489043 6 6 -0.000496433 0.000389594 0.000314585 7 1 0.000308663 0.000276158 -0.000734989 8 6 -0.001030479 -0.001409933 0.000177689 9 1 0.000462804 -0.000114024 -0.000043096 10 1 -0.000275365 0.000264036 -0.000104672 11 6 0.000505400 0.000112209 0.000361763 12 1 0.000524299 -0.000061451 0.000462138 13 1 -0.000150062 -0.000039594 0.000059219 14 1 0.000181528 0.000079472 -0.000397924 15 6 0.000417042 -0.000015034 -0.000175416 16 1 -0.000043136 -0.000131110 -0.000322381 17 1 0.000006250 0.000491357 0.000012941 18 1 -0.000035215 -0.000551618 0.000267228 19 8 0.000383846 0.000353684 -0.000326141 20 1 -0.000235264 0.000351407 0.000808754 21 1 0.000179824 0.000661333 0.000316574 22 1 0.000012889 -0.000329018 0.000276330 23 1 0.000012145 -0.000195057 -0.000125023 24 1 -0.000170654 0.000222139 -0.000087694 ------------------------------------------------------------------- Cartesian Forces: Max 0.002262599 RMS 0.000561481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001027925 RMS 0.000280471 Search for a local minimum. Step number 3 out of a maximum of 144 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= -4.18D-04 DEPred=-4.38D-04 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 3.51D-01 DXNew= 8.4853D-01 1.0529D+00 Trust test= 9.55D-01 RLast= 3.51D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00229 0.00265 0.00344 0.00497 0.01017 Eigenvalues --- 0.01572 0.02234 0.02670 0.03525 0.03877 Eigenvalues --- 0.04116 0.04217 0.04518 0.05112 0.05286 Eigenvalues --- 0.05293 0.05335 0.05504 0.05527 0.05572 Eigenvalues --- 0.05580 0.05736 0.06351 0.06778 0.06806 Eigenvalues --- 0.07003 0.07398 0.07674 0.08731 0.09946 Eigenvalues --- 0.10371 0.12005 0.12664 0.15362 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.16122 0.16864 Eigenvalues --- 0.22255 0.23590 0.24723 0.25022 0.25913 Eigenvalues --- 0.26438 0.28046 0.28500 0.28945 0.29147 Eigenvalues --- 0.29965 0.31906 0.31964 0.31971 0.31986 Eigenvalues --- 0.32065 0.32141 0.32148 0.32188 0.32199 Eigenvalues --- 0.32203 0.32270 0.32323 0.32563 0.33777 Eigenvalues --- 1.01123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.44884073D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.46108 -0.46108 Iteration 1 RMS(Cart)= 0.02549467 RMS(Int)= 0.00040938 Iteration 2 RMS(Cart)= 0.00050470 RMS(Int)= 0.00008996 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00008996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95307 0.00029 -0.00235 0.00255 0.00019 2.95326 R2 2.92676 -0.00022 0.00054 0.00000 0.00054 2.92730 R3 2.06410 0.00018 -0.00131 0.00070 -0.00061 2.06349 R4 2.06969 0.00028 -0.00094 0.00091 -0.00003 2.06966 R5 2.94633 0.00012 0.00433 -0.00155 0.00278 2.94911 R6 2.06791 0.00058 -0.00083 0.00186 0.00104 2.06895 R7 2.06833 0.00036 -0.00105 0.00121 0.00016 2.06849 R8 2.88910 -0.00078 0.00063 -0.00308 -0.00230 2.88680 R9 2.92290 -0.00051 -0.00099 -0.00047 -0.00149 2.92141 R10 2.06034 0.00080 -0.00278 0.00325 0.00046 2.06080 R11 2.93076 0.00038 0.00100 0.00118 0.00228 2.93304 R12 2.29201 -0.00036 -0.00011 -0.00025 -0.00036 2.29165 R13 2.95382 0.00025 0.00302 0.00015 0.00306 2.95688 R14 2.90983 -0.00079 0.00096 -0.00325 -0.00229 2.90754 R15 2.91482 0.00042 0.00227 0.00080 0.00307 2.91789 R16 2.06635 0.00083 -0.00302 0.00347 0.00045 2.06680 R17 2.93266 -0.00050 -0.00003 -0.00263 -0.00276 2.92990 R18 2.06636 0.00046 -0.00119 0.00159 0.00040 2.06675 R19 2.06962 0.00035 -0.00010 0.00082 0.00072 2.07034 R20 2.06747 0.00042 -0.00067 0.00128 0.00061 2.06808 R21 2.06666 0.00016 -0.00105 0.00057 -0.00048 2.06618 R22 2.07185 0.00038 -0.00079 0.00124 0.00045 2.07231 R23 2.07159 0.00034 -0.00108 0.00119 0.00012 2.07171 R24 2.06750 0.00038 -0.00123 0.00139 0.00016 2.06766 R25 2.06755 0.00055 -0.00059 0.00169 0.00110 2.06865 A1 1.79933 -0.00006 -0.00167 0.00275 0.00101 1.80034 A2 1.97268 0.00004 -0.00430 0.00164 -0.00270 1.96998 A3 1.93244 0.00003 -0.00181 0.00022 -0.00152 1.93092 A4 1.98347 -0.00005 -0.00120 -0.00119 -0.00239 1.98108 A5 1.91133 0.00005 0.00468 -0.00159 0.00309 1.91442 A6 1.86505 -0.00001 0.00432 -0.00179 0.00251 1.86756 A7 1.80353 0.00007 -0.00018 -0.00004 -0.00027 1.80326 A8 1.94801 -0.00004 -0.00176 0.00195 0.00021 1.94822 A9 1.97020 0.00022 -0.00013 0.00240 0.00226 1.97246 A10 1.91892 -0.00026 -0.00170 -0.00385 -0.00552 1.91340 A11 1.95574 -0.00014 0.00368 -0.00262 0.00106 1.95680 A12 1.86846 0.00012 0.00005 0.00186 0.00190 1.87036 A13 1.85251 -0.00003 -0.00205 -0.00704 -0.00909 1.84342 A14 1.77039 -0.00027 -0.00011 -0.00320 -0.00326 1.76713 A15 2.00818 -0.00003 -0.00433 -0.00038 -0.00469 2.00349 A16 1.75475 -0.00000 0.00387 0.00387 0.00771 1.76246 A17 1.97507 0.00005 0.00075 0.00383 0.00446 1.97953 A18 2.07077 0.00025 0.00239 0.00194 0.00423 2.07500 A19 1.86528 0.00013 0.00011 0.00023 -0.00015 1.86513 A20 2.22461 0.00008 0.00368 -0.00001 0.00303 2.22765 A21 2.19304 -0.00020 -0.00391 0.00130 -0.00324 2.18980 A22 1.75113 -0.00011 -0.00311 0.00229 -0.00088 1.75025 A23 1.92968 -0.00021 0.00032 -0.00259 -0.00228 1.92740 A24 1.91524 0.00019 -0.00287 -0.00146 -0.00433 1.91092 A25 2.01911 0.00074 0.00457 0.00909 0.01367 2.03278 A26 1.95070 -0.00007 0.00160 -0.00235 -0.00073 1.94997 A27 1.89335 -0.00051 -0.00095 -0.00487 -0.00589 1.88746 A28 1.93422 0.00022 -0.00188 0.00844 0.00648 1.94070 A29 1.98309 0.00000 0.00071 0.00230 0.00298 1.98607 A30 1.74730 -0.00011 0.00280 -0.00220 0.00069 1.74799 A31 1.97102 0.00009 -0.00324 0.00171 -0.00148 1.96954 A32 1.78571 -0.00036 0.00440 -0.01110 -0.00680 1.77891 A33 2.02197 0.00011 -0.00189 -0.00041 -0.00231 2.01966 A34 1.65027 0.00052 -0.00307 0.00562 0.00246 1.65273 A35 1.98157 -0.00023 0.00205 -0.00122 0.00084 1.98241 A36 1.96809 -0.00007 -0.00169 -0.00013 -0.00177 1.96633 A37 1.99836 -0.00013 0.00003 -0.00162 -0.00156 1.99680 A38 1.96883 -0.00029 0.00152 -0.00265 -0.00111 1.96772 A39 1.89070 0.00019 0.00078 0.00031 0.00107 1.89177 A40 1.91928 -0.00080 -0.00159 -0.00593 -0.00752 1.91176 A41 1.96757 0.00025 -0.00124 0.00266 0.00141 1.96898 A42 1.93161 -0.00014 -0.00140 -0.00002 -0.00143 1.93018 A43 1.87005 0.00024 0.00309 -0.00006 0.00303 1.87309 A44 1.88750 0.00039 0.00129 0.00122 0.00249 1.89000 A45 1.88504 0.00010 0.00014 0.00222 0.00235 1.88740 A46 1.92186 0.00002 -0.00229 0.00064 -0.00165 1.92020 A47 1.97002 -0.00024 -0.00041 -0.00123 -0.00164 1.96837 A48 1.92042 -0.00029 -0.00184 -0.00143 -0.00328 1.91715 A49 1.88115 0.00011 0.00145 0.00019 0.00163 1.88278 A50 1.89083 0.00008 0.00136 -0.00035 0.00100 1.89183 A51 1.87724 0.00034 0.00197 0.00227 0.00424 1.88148 D1 0.07963 0.00009 -0.00249 -0.00670 -0.00922 0.07040 D2 2.14085 -0.00019 -0.00544 -0.01032 -0.01578 2.12508 D3 -2.03677 0.00010 -0.00675 -0.00479 -0.01154 -2.04831 D4 2.22833 0.00002 -0.00751 -0.00543 -0.01297 2.21536 D5 -1.99363 -0.00027 -0.01047 -0.00905 -0.01953 -2.01315 D6 0.11194 0.00002 -0.01177 -0.00352 -0.01529 0.09665 D7 -1.96310 0.00006 -0.00619 -0.00645 -0.01267 -1.97577 D8 0.09813 -0.00023 -0.00915 -0.01007 -0.01922 0.07891 D9 2.20369 0.00006 -0.01046 -0.00454 -0.01499 2.18870 D10 1.19060 -0.00027 0.00580 -0.00307 0.00261 1.19322 D11 -2.85137 0.00005 0.00030 0.00845 0.00870 -2.84267 D12 -0.68447 0.00012 0.00020 0.00770 0.00789 -0.67658 D13 -0.95091 -0.00025 0.01291 -0.00626 0.00657 -0.94434 D14 1.29030 0.00007 0.00740 0.00526 0.01267 1.30297 D15 -2.82598 0.00013 0.00730 0.00451 0.01185 -2.81413 D16 -3.03497 -0.00025 0.00496 -0.00209 0.00278 -3.03219 D17 -0.79376 0.00007 -0.00054 0.00943 0.00887 -0.78489 D18 1.37314 0.00014 -0.00064 0.00868 0.00806 1.38120 D19 -1.27014 -0.00017 -0.00004 0.00220 0.00220 -1.26794 D20 0.55625 -0.00028 0.00351 0.00325 0.00681 0.56305 D21 2.81444 -0.00019 0.00367 0.00302 0.00670 2.82114 D22 2.93163 -0.00004 0.00292 0.00179 0.00471 2.93635 D23 -1.52516 -0.00015 0.00647 0.00283 0.00932 -1.51584 D24 0.73303 -0.00006 0.00663 0.00260 0.00921 0.74225 D25 0.85600 0.00007 0.00163 0.00368 0.00531 0.86131 D26 2.68239 -0.00004 0.00518 0.00473 0.00992 2.69231 D27 -1.34261 0.00005 0.00534 0.00449 0.00982 -1.33279 D28 1.24549 0.00015 0.00127 0.02713 0.02840 1.27389 D29 -1.87282 -0.00041 0.01184 -0.04301 -0.03123 -1.90405 D30 -0.59227 0.00046 0.00058 0.03112 0.03173 -0.56054 D31 2.57261 -0.00010 0.01115 -0.03902 -0.02790 2.54471 D32 -2.81910 0.00013 -0.00535 0.02394 0.01858 -2.80052 D33 0.34578 -0.00044 0.00522 -0.04619 -0.04104 0.30473 D34 -0.96098 0.00009 -0.00125 -0.00198 -0.00324 -0.96422 D35 -3.04203 0.00002 -0.00031 -0.00278 -0.00308 -3.04511 D36 1.08230 0.00001 -0.00164 -0.00213 -0.00377 1.07853 D37 0.94203 -0.00002 -0.00237 -0.00918 -0.01158 0.93045 D38 -1.13902 -0.00009 -0.00143 -0.00998 -0.01142 -1.15044 D39 2.98531 -0.00010 -0.00276 -0.00933 -0.01211 2.97320 D40 3.10424 0.00019 0.00295 -0.00010 0.00287 3.10711 D41 1.02319 0.00013 0.00390 -0.00089 0.00303 1.02622 D42 -1.13566 0.00011 0.00256 -0.00024 0.00234 -1.13333 D43 -0.01862 -0.00033 -0.00065 -0.03461 -0.03527 -0.05389 D44 -2.15862 -0.00103 -0.00437 -0.04528 -0.04962 -2.20824 D45 2.03679 -0.00039 -0.00156 -0.03671 -0.03823 1.99856 D46 3.10023 0.00023 -0.01098 0.03388 0.02282 3.12304 D47 0.96023 -0.00047 -0.01470 0.02322 0.00846 0.96869 D48 -1.12755 0.00017 -0.01189 0.03179 0.01986 -1.10769 D49 -1.22412 0.00024 -0.00398 0.02993 0.02596 -1.19816 D50 2.81135 -0.00003 -0.00061 0.01821 0.01758 2.82893 D51 0.62559 0.00002 0.00056 0.02521 0.02575 0.65134 D52 0.85173 0.00027 -0.00342 0.03260 0.02918 0.88091 D53 -1.39599 -0.00000 -0.00006 0.02088 0.02079 -1.37519 D54 2.70143 0.00005 0.00111 0.02788 0.02897 2.73040 D55 3.03001 0.00010 0.00034 0.03131 0.03168 3.06170 D56 0.78229 -0.00017 0.00370 0.01959 0.02330 0.80560 D57 -1.40347 -0.00011 0.00487 0.02660 0.03148 -1.37199 D58 -1.16415 0.00017 0.03621 0.00912 0.04531 -1.11884 D59 0.92140 0.00008 0.03822 0.00672 0.04490 0.96630 D60 3.03472 0.00029 0.03651 0.01140 0.04789 3.08261 D61 -3.13882 -0.00001 0.03712 0.00241 0.03956 -3.09926 D62 -1.05328 -0.00009 0.03913 0.00000 0.03915 -1.01413 D63 1.06004 0.00011 0.03743 0.00469 0.04214 1.10218 D64 0.93677 -0.00005 0.03227 0.00269 0.03497 0.97175 D65 3.02232 -0.00013 0.03428 0.00028 0.03457 3.05689 D66 -1.14755 0.00008 0.03258 0.00497 0.03755 -1.10999 D67 3.09990 -0.00019 -0.03576 -0.00479 -0.04051 3.05939 D68 -1.08021 -0.00020 -0.03580 -0.00493 -0.04070 -1.12091 D69 1.01687 -0.00012 -0.03485 -0.00386 -0.03868 0.97819 D70 -1.25659 -0.00025 -0.04025 -0.00410 -0.04436 -1.30095 D71 0.84648 -0.00025 -0.04029 -0.00424 -0.04454 0.80193 D72 2.94355 -0.00018 -0.03934 -0.00317 -0.04253 2.90103 D73 0.99004 0.00027 -0.03382 0.00227 -0.03157 0.95847 D74 3.09311 0.00026 -0.03386 0.00213 -0.03175 3.06136 D75 -1.09300 0.00033 -0.03291 0.00319 -0.02974 -1.12273 D76 1.01151 0.00011 0.00146 -0.00321 -0.00174 1.00977 D77 3.07898 0.00010 0.00211 -0.00200 0.00008 3.07906 D78 -1.03117 0.00002 0.00447 -0.00514 -0.00067 -1.03183 D79 -0.98012 0.00002 0.00132 -0.00824 -0.00686 -0.98698 D80 1.08735 0.00001 0.00197 -0.00703 -0.00504 1.08231 D81 -3.02279 -0.00008 0.00433 -0.01017 -0.00579 -3.02858 D82 -3.13197 0.00010 0.00328 -0.00212 0.00118 -3.13079 D83 -1.06450 0.00009 0.00393 -0.00091 0.00300 -1.06150 D84 1.10854 0.00000 0.00629 -0.00405 0.00225 1.11079 Item Value Threshold Converged? Maximum Force 0.001028 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.128041 0.001800 NO RMS Displacement 0.025468 0.001200 NO Predicted change in Energy=-1.286929D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021595 0.009094 0.010761 2 6 0 0.010757 0.024082 1.573152 3 6 0 1.536285 0.001985 1.901400 4 6 0 2.007241 -1.413625 1.572926 5 6 0 2.034373 -1.531440 0.025544 6 6 0 1.473508 -0.125686 -0.371461 7 1 0 1.688978 0.139526 -1.410414 8 6 0 2.113987 0.789958 0.703358 9 1 0 3.207176 0.815132 0.682417 10 1 0 1.743592 1.820002 0.657525 11 6 0 1.216857 -2.750930 -0.434694 12 1 0 1.684745 -3.667153 -0.061488 13 1 0 0.188382 -2.736303 -0.063893 14 1 0 1.184328 -2.802497 -1.529616 15 6 0 3.490720 -1.721190 -0.451148 16 1 0 3.512215 -1.889205 -1.534284 17 1 0 4.124057 -0.856083 -0.232838 18 1 0 3.932729 -2.592596 0.042414 19 8 0 2.340782 -2.282224 2.350681 20 1 0 1.791004 0.319713 2.913044 21 1 0 -0.439239 0.936687 1.977295 22 1 0 -0.519301 -0.822823 2.020296 23 1 0 -0.648049 -0.788895 -0.393132 24 1 0 -0.417613 0.954065 -0.376149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562798 0.000000 3 C 2.449808 1.560599 0.000000 4 C 2.929277 2.460274 1.527628 0.000000 5 C 2.569137 2.984922 2.473524 1.552097 0.000000 6 C 1.549062 2.437948 2.277309 2.392550 1.564712 7 H 2.227737 3.425116 3.318184 3.378444 2.230112 8 C 2.377005 2.401393 1.545946 2.371355 2.419640 9 H 3.394964 3.411197 2.222388 2.683321 2.704321 10 H 2.610283 2.658274 2.212553 3.371026 3.422882 11 C 3.057765 3.631366 3.624626 2.538430 1.538606 12 H 4.053593 4.370298 4.163838 2.802446 2.165891 13 H 2.754427 3.214217 3.630074 2.781528 2.206213 14 H 3.425209 4.358209 4.445319 3.497415 2.180982 15 C 3.942537 4.387928 3.510503 2.528276 1.544082 16 H 4.298664 5.057374 4.391449 3.485093 2.178320 17 H 4.241969 4.577721 3.462343 2.837701 2.211255 18 H 4.733547 4.957018 3.991319 2.727626 2.174878 19 O 4.038093 3.369364 2.463063 1.212690 2.462484 20 H 3.435876 2.247662 1.090530 2.201622 3.438554 21 H 2.214072 1.094841 2.186806 3.416540 4.002466 22 H 2.231150 1.094599 2.218079 2.632983 3.316990 23 H 1.091953 2.227382 3.265223 3.362474 2.814613 24 H 1.095217 2.201850 3.148238 3.909573 3.514445 6 7 8 9 10 6 C 0.000000 7 H 1.093704 0.000000 8 C 1.550436 2.252049 0.000000 9 H 2.236381 2.672323 1.093679 0.000000 10 H 2.217535 2.665212 1.095575 1.775517 0.000000 11 C 2.638518 3.087016 3.825950 4.233924 4.729040 12 H 3.561277 4.038617 4.542585 4.791876 5.534376 13 H 2.925999 3.512165 4.090373 4.720465 4.868166 14 H 2.930915 2.987371 4.330840 4.698111 5.144304 15 C 2.573155 2.762016 3.087740 2.792543 4.101421 16 H 2.935725 2.730436 3.760318 3.510022 4.657281 17 H 2.752836 2.882279 2.761575 2.114551 3.690636 18 H 3.507806 3.822253 3.896965 3.542407 4.964041 19 O 3.579508 4.520571 3.493339 3.623170 4.477910 20 H 3.329738 4.328414 2.282140 2.688249 2.709333 21 H 3.209968 4.079381 2.857168 3.871411 2.699405 22 H 3.190265 4.191943 3.357022 4.284793 3.736623 23 H 2.222908 2.712660 3.365102 4.311898 3.691906 24 H 2.177665 2.484131 2.757039 3.778751 2.547378 11 12 13 14 15 11 C 0.000000 12 H 1.094380 0.000000 13 H 1.093375 1.762269 0.000000 14 H 1.096618 1.775794 1.773312 0.000000 15 C 2.496215 2.683311 3.476473 2.766182 0.000000 16 H 2.687069 2.944465 3.731956 2.500636 1.096301 17 H 3.476062 3.725818 4.365010 3.756617 1.094159 18 H 2.762003 2.493772 3.748612 3.173176 1.094680 19 O 3.039936 2.857792 3.266372 4.082251 3.080156 20 H 4.578847 4.975363 4.557388 5.463834 4.286270 21 H 4.707320 5.464732 4.248672 5.377350 5.329749 22 H 3.571949 4.157146 2.916515 4.407191 4.795348 23 H 2.707246 3.719716 2.144857 2.950219 4.242870 24 H 4.049927 5.086707 3.752806 4.243638 4.736843 16 17 18 19 20 16 H 0.000000 17 H 1.770722 0.000000 18 H 1.776956 1.768572 0.000000 19 O 4.076724 3.447974 2.821121 0.000000 20 H 5.255532 4.089280 4.616172 2.718195 0.000000 21 H 5.994234 5.377953 5.942534 4.269581 2.496050 22 H 5.479537 5.161249 5.183115 3.227860 2.727617 23 H 4.452044 4.775270 4.942323 4.323384 4.255442 24 H 4.986883 4.891211 5.628452 5.051526 4.012378 21 22 23 24 21 H 0.000000 22 H 1.761856 0.000000 23 H 2.939415 2.417098 0.000000 24 H 2.353607 2.985066 1.758209 0.000000 Stoichiometry C9H14O Framework group C1[X(C9H14O)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.488887 -1.162787 -0.610810 2 6 0 1.917221 0.334420 -0.742112 3 6 0 1.099576 1.042289 0.382988 4 6 0 -0.345640 1.065620 -0.111433 5 6 0 -0.882894 -0.386313 -0.000718 6 6 0 0.405030 -1.123616 0.495225 7 1 0 0.191140 -2.100452 0.938206 8 6 0 1.027533 -0.073285 1.450813 9 1 0 0.401384 0.183223 2.310042 10 1 0 2.015871 -0.369231 1.819444 11 6 0 -1.461793 -0.849090 -1.349058 12 1 0 -2.329155 -0.233062 -1.605688 13 1 0 -0.745590 -0.761160 -2.170514 14 1 0 -1.787476 -1.894591 -1.290490 15 6 0 -2.012296 -0.438856 1.050889 16 1 0 -2.454977 -1.441481 1.076431 17 1 0 -1.663035 -0.200123 2.059952 18 1 0 -2.796813 0.278568 0.789814 19 8 0 -0.985291 2.026044 -0.484328 20 1 0 1.474755 2.024661 0.671854 21 1 0 2.988209 0.465459 -0.556402 22 1 0 1.707042 0.754525 -1.730789 23 1 0 1.134944 -1.587125 -1.552628 24 1 0 2.332277 -1.777852 -0.279319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8726953 1.3928278 1.2293257 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 575.8278671935 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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. One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 1.36D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/556638/Gau-9726.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999992 -0.003067 -0.002393 0.000928 Ang= -0.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -426.608095545 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0096 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 0.000766967 -0.000298348 0.000439194 2 6 0.000006191 0.000347371 -0.000102334 3 6 -0.001785251 -0.001236308 -0.000090078 4 6 0.006501477 0.002773169 -0.000536732 5 6 -0.003173972 -0.000245677 0.000152327 6 6 0.000611845 -0.000501669 -0.000087538 7 1 -0.000023793 0.000294447 -0.000641346 8 6 -0.000365548 -0.000872451 0.000597424 9 1 -0.000036361 0.000285710 0.000178510 10 1 -0.000122038 0.000097363 0.000134701 11 6 0.000382336 0.000944909 -0.000398991 12 1 0.000070097 -0.000161930 0.000158472 13 1 -0.000490487 -0.000039671 0.000102217 14 1 -0.000164246 -0.000229053 -0.000137623 15 6 -0.000050814 0.000028459 0.000430736 16 1 0.000042347 0.000043618 -0.000217528 17 1 0.000289106 -0.000271122 -0.000092703 18 1 0.000039200 -0.000188021 -0.000116342 19 8 -0.002181248 -0.000578872 0.000337242 20 1 0.000203450 0.000153706 0.000502980 21 1 -0.000194326 0.000229505 0.000027729 22 1 0.000021706 -0.000187240 0.000163064 23 1 -0.000329010 -0.000394557 -0.000389403 24 1 -0.000017628 0.000006660 -0.000413976 ------------------------------------------------------------------- Cartesian Forces: Max 0.006501477 RMS 0.001034130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001179975 RMS 0.000329213 Search for a local minimum. Step number 4 out of a maximum of 144 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 2 3 4 DE= 8.94D-05 DEPred=-1.29D-04 R=-6.95D-01 Trust test=-6.95D-01 RLast= 2.26D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00159 0.00261 0.00359 0.00613 0.01560 Eigenvalues --- 0.01810 0.02256 0.02715 0.03675 0.03806 Eigenvalues --- 0.04127 0.04354 0.04571 0.05128 0.05310 Eigenvalues --- 0.05325 0.05395 0.05501 0.05552 0.05612 Eigenvalues --- 0.05649 0.05745 0.06329 0.06796 0.06829 Eigenvalues --- 0.07022 0.07392 0.07754 0.08701 0.10147 Eigenvalues --- 0.10461 0.12211 0.12558 0.15146 0.16000 Eigenvalues --- 0.16000 0.16005 0.16122 0.16173 0.16810 Eigenvalues --- 0.22052 0.23725 0.24629 0.25001 0.26014 Eigenvalues --- 0.26396 0.27940 0.28503 0.28956 0.29126 Eigenvalues --- 0.30047 0.31908 0.31965 0.31971 0.31986 Eigenvalues --- 0.32060 0.32140 0.32183 0.32189 0.32202 Eigenvalues --- 0.32249 0.32278 0.32379 0.32555 0.33754 Eigenvalues --- 1.01087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.71074638D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.45239 0.30456 0.24305 Iteration 1 RMS(Cart)= 0.01497927 RMS(Int)= 0.00020551 Iteration 2 RMS(Cart)= 0.00020060 RMS(Int)= 0.00011148 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95326 0.00012 0.00113 -0.00104 0.00002 2.95328 R2 2.92730 -0.00044 -0.00058 -0.00172 -0.00236 2.92494 R3 2.06349 0.00062 0.00102 -0.00051 0.00052 2.06401 R4 2.06966 0.00016 0.00051 -0.00026 0.00025 2.06991 R5 2.94911 0.00011 -0.00380 0.00809 0.00432 2.95342 R6 2.06895 0.00028 -0.00013 0.00129 0.00115 2.07010 R7 2.06849 0.00020 0.00047 -0.00005 0.00042 2.06892 R8 2.88680 -0.00060 0.00093 -0.00407 -0.00301 2.88379 R9 2.92141 -0.00029 0.00134 -0.00452 -0.00322 2.91819 R10 2.06080 0.00056 0.00121 -0.00023 0.00098 2.06178 R11 2.93304 0.00024 -0.00177 0.00353 0.00188 2.93492 R12 2.29165 0.00003 0.00026 -0.00053 -0.00027 2.29138 R13 2.95688 -0.00083 -0.00327 0.00476 0.00141 2.95829 R14 2.90754 -0.00022 0.00075 -0.00251 -0.00176 2.90578 R15 2.91789 0.00035 -0.00288 0.00573 0.00285 2.92075 R16 2.06680 0.00068 0.00134 -0.00024 0.00110 2.06790 R17 2.92990 0.00040 0.00152 -0.00113 0.00036 2.93026 R18 2.06675 -0.00003 0.00041 -0.00020 0.00021 2.06696 R19 2.07034 0.00013 -0.00034 0.00113 0.00079 2.07113 R20 2.06808 0.00022 0.00002 0.00076 0.00078 2.06886 R21 2.06618 0.00050 0.00082 -0.00039 0.00043 2.06661 R22 2.07231 0.00015 0.00017 0.00038 0.00055 2.07286 R23 2.07171 0.00021 0.00050 -0.00012 0.00038 2.07209 R24 2.06766 -0.00007 0.00056 -0.00058 -0.00002 2.06764 R25 2.06865 0.00011 -0.00029 0.00124 0.00095 2.06960 A1 1.80034 0.00020 0.00033 -0.00239 -0.00212 1.79822 A2 1.96998 0.00011 0.00375 -0.00582 -0.00205 1.96793 A3 1.93092 0.00005 0.00179 -0.00012 0.00168 1.93260 A4 1.98108 -0.00017 0.00195 -0.00463 -0.00264 1.97844 A5 1.91442 -0.00013 -0.00416 0.00748 0.00332 1.91774 A6 1.86756 -0.00005 -0.00365 0.00555 0.00191 1.86947 A7 1.80326 -0.00008 0.00024 0.00192 0.00219 1.80546 A8 1.94822 0.00005 0.00081 -0.00245 -0.00165 1.94656 A9 1.97246 0.00001 -0.00117 0.00325 0.00209 1.97455 A10 1.91340 0.00007 0.00392 -0.00855 -0.00462 1.90878 A11 1.95680 -0.00004 -0.00252 0.00337 0.00082 1.95762 A12 1.87036 -0.00001 -0.00107 0.00195 0.00088 1.87124 A13 1.84342 0.00007 0.00606 -0.00471 0.00139 1.84481 A14 1.76713 -0.00002 0.00185 -0.00335 -0.00155 1.76558 A15 2.00349 -0.00001 0.00485 -0.00892 -0.00410 1.99939 A16 1.76246 -0.00024 -0.00626 0.00409 -0.00206 1.76040 A17 1.97953 0.00010 -0.00284 0.00502 0.00220 1.98173 A18 2.07500 0.00006 -0.00358 0.00744 0.00392 2.07892 A19 1.86513 0.00014 0.00003 0.00023 0.00010 1.86522 A20 2.22765 -0.00041 -0.00360 0.00617 0.00167 2.22931 A21 2.18980 0.00032 0.00384 -0.00479 -0.00183 2.18796 A22 1.75025 0.00006 0.00212 -0.00140 0.00084 1.75109 A23 1.92740 0.00054 0.00108 -0.00196 -0.00094 1.92646 A24 1.91092 -0.00050 0.00388 -0.00747 -0.00361 1.90731 A25 2.03278 -0.00046 -0.00990 0.01589 0.00599 2.03877 A26 1.94997 0.00044 -0.00045 0.00275 0.00225 1.95222 A27 1.88746 -0.00008 0.00373 -0.00850 -0.00470 1.88276 A28 1.94070 -0.00040 -0.00256 -0.00323 -0.00577 1.93493 A29 1.98607 -0.00009 -0.00200 0.00362 0.00159 1.98766 A30 1.74799 -0.00008 -0.00185 0.00056 -0.00126 1.74674 A31 1.96954 0.00019 0.00252 -0.00149 0.00105 1.97059 A32 1.77891 0.00010 0.00140 0.00287 0.00426 1.78317 A33 2.01966 0.00025 0.00226 -0.00238 -0.00013 2.01953 A34 1.65273 0.00015 0.00027 0.00194 0.00219 1.65493 A35 1.98241 -0.00010 -0.00154 0.00209 0.00053 1.98294 A36 1.96633 -0.00010 0.00186 -0.00432 -0.00244 1.96389 A37 1.99680 0.00017 0.00084 0.00003 0.00091 1.99770 A38 1.96772 -0.00008 -0.00019 -0.00109 -0.00131 1.96642 A39 1.89177 -0.00002 -0.00100 0.00116 0.00016 1.89193 A40 1.91176 -0.00012 0.00496 -0.01047 -0.00550 1.90625 A41 1.96898 0.00003 -0.00012 0.00088 0.00076 1.96975 A42 1.93018 0.00040 0.00152 -0.00124 0.00029 1.93046 A43 1.87309 -0.00002 -0.00329 0.00515 0.00186 1.87494 A44 1.89000 -0.00010 -0.00204 0.00370 0.00167 1.89167 A45 1.88740 -0.00021 -0.00136 0.00245 0.00109 1.88849 A46 1.92020 -0.00009 0.00211 -0.00389 -0.00178 1.91843 A47 1.96837 0.00058 0.00112 -0.00022 0.00090 1.96927 A48 1.91715 -0.00002 0.00276 -0.00521 -0.00244 1.91470 A49 1.88278 -0.00022 -0.00166 0.00238 0.00072 1.88351 A50 1.89183 -0.00006 -0.00127 0.00132 0.00006 1.89189 A51 1.88148 -0.00021 -0.00336 0.00601 0.00265 1.88413 D1 0.07040 -0.00002 0.00636 0.00397 0.01031 0.08072 D2 2.12508 0.00005 0.01151 -0.00615 0.00535 2.13042 D3 -2.04831 0.00009 0.00988 -0.00308 0.00678 -2.04153 D4 2.21536 -0.00004 0.01106 -0.00644 0.00461 2.21997 D5 -2.01315 0.00003 0.01621 -0.01656 -0.00036 -2.01351 D6 0.09665 0.00007 0.01458 -0.01349 0.00108 0.09772 D7 -1.97577 0.00001 0.01020 -0.00336 0.00684 -1.96893 D8 0.07891 0.00007 0.01535 -0.01348 0.00187 0.08078 D9 2.18870 0.00011 0.01372 -0.01041 0.00330 2.19201 D10 1.19322 0.00016 -0.00449 -0.00052 -0.00499 1.18822 D11 -2.84267 -0.00000 -0.00492 -0.00233 -0.00724 -2.84991 D12 -0.67658 0.00020 -0.00442 -0.00298 -0.00740 -0.68398 D13 -0.94434 -0.00001 -0.01040 0.01076 0.00036 -0.94398 D14 1.30297 -0.00017 -0.01084 0.00895 -0.00189 1.30108 D15 -2.81413 0.00003 -0.01034 0.00830 -0.00205 -2.81618 D16 -3.03219 0.00026 -0.00414 0.00148 -0.00267 -3.03486 D17 -0.78489 0.00010 -0.00458 -0.00034 -0.00491 -0.78980 D18 1.38120 0.00031 -0.00408 -0.00099 -0.00507 1.37613 D19 -1.26794 0.00025 -0.00118 -0.00536 -0.00664 -1.27458 D20 0.56305 0.00002 -0.00558 -0.00343 -0.00899 0.55406 D21 2.82114 0.00008 -0.00560 -0.00218 -0.00778 2.81336 D22 2.93635 0.00020 -0.00412 0.00046 -0.00373 2.93262 D23 -1.51584 -0.00003 -0.00851 0.00239 -0.00609 -1.52193 D24 0.74225 0.00003 -0.00854 0.00364 -0.00488 0.73737 D25 0.86131 0.00019 -0.00377 0.00155 -0.00230 0.85901 D26 2.69231 -0.00005 -0.00816 0.00348 -0.00465 2.68765 D27 -1.33279 0.00002 -0.00819 0.00472 -0.00344 -1.33623 D28 1.27389 -0.00079 -0.01622 -0.00420 -0.02043 1.25345 D29 -1.90405 0.00082 0.01086 0.04336 0.05440 -1.84965 D30 -0.56054 -0.00072 -0.01768 -0.00070 -0.01845 -0.57898 D31 2.54471 0.00090 0.00940 0.04687 0.05639 2.60110 D32 -2.80052 -0.00069 -0.00735 -0.01577 -0.02316 -2.82367 D33 0.30473 0.00092 0.01972 0.03180 0.05167 0.35641 D34 -0.96422 0.00009 0.00244 0.00198 0.00443 -0.95980 D35 -3.04511 -0.00014 0.00185 0.00018 0.00201 -3.04311 D36 1.07853 0.00005 0.00293 0.00043 0.00333 1.08186 D37 0.93045 0.00010 0.00759 -0.00277 0.00491 0.93536 D38 -1.15044 -0.00013 0.00701 -0.00457 0.00249 -1.14795 D39 2.97320 0.00006 0.00809 -0.00433 0.00382 2.97702 D40 3.10711 0.00008 -0.00313 0.01164 0.00855 3.11566 D41 1.02622 -0.00016 -0.00371 0.00984 0.00613 1.03235 D42 -1.13333 0.00004 -0.00263 0.01009 0.00745 -1.12587 D43 -0.05389 0.00085 0.01966 0.00409 0.02371 -0.03018 D44 -2.20824 0.00110 0.02947 -0.01269 0.01670 -2.19153 D45 1.99856 0.00118 0.02176 0.00360 0.02526 2.02382 D46 3.12304 -0.00069 -0.00671 -0.04245 -0.04895 3.07409 D47 0.96869 -0.00044 0.00311 -0.05923 -0.05596 0.91273 D48 -1.10769 -0.00037 -0.00461 -0.04294 -0.04740 -1.15510 D49 -1.19816 -0.00069 -0.01212 -0.00786 -0.01998 -1.21814 D50 2.82893 -0.00038 -0.00930 -0.00880 -0.01810 2.81083 D51 0.65134 -0.00086 -0.01440 -0.00697 -0.02134 0.63000 D52 0.88091 -0.00022 -0.01417 -0.00348 -0.01764 0.86327 D53 -1.37519 0.00009 -0.01136 -0.00442 -0.01575 -1.39094 D54 2.73040 -0.00039 -0.01645 -0.00259 -0.01900 2.71141 D55 3.06170 -0.00032 -0.01753 0.00036 -0.01718 3.04452 D56 0.80560 -0.00001 -0.01471 -0.00058 -0.01529 0.79030 D57 -1.37199 -0.00049 -0.01981 0.00125 -0.01854 -1.39053 D58 -1.11884 0.00024 -0.04390 0.07548 0.03163 -1.08721 D59 0.96630 0.00015 -0.04474 0.07539 0.03070 0.99701 D60 3.08261 0.00019 -0.04547 0.07827 0.03285 3.11545 D61 -3.09926 0.00008 -0.04123 0.06876 0.02748 -3.07179 D62 -1.01413 -0.00002 -0.04207 0.06867 0.02655 -0.98757 D63 1.10218 0.00002 -0.04280 0.07155 0.02870 1.13087 D64 0.97175 -0.00010 -0.03616 0.05998 0.02382 0.99556 D65 3.05689 -0.00019 -0.03700 0.05989 0.02289 3.07978 D66 -1.10999 -0.00015 -0.03774 0.06276 0.02504 -1.08496 D67 3.05939 0.00011 0.04104 -0.05274 -0.01175 3.04764 D68 -1.12091 0.00016 0.04116 -0.05259 -0.01148 -1.13238 D69 0.97819 0.00026 0.03955 -0.04873 -0.00923 0.96896 D70 -1.30095 0.00013 0.04551 -0.05711 -0.01158 -1.31253 D71 0.80193 0.00018 0.04563 -0.05696 -0.01130 0.79063 D72 2.90103 0.00027 0.04403 -0.05310 -0.00905 2.89198 D73 0.95847 -0.00020 0.03512 -0.04086 -0.00572 0.95275 D74 3.06136 -0.00015 0.03524 -0.04070 -0.00544 3.05591 D75 -1.12273 -0.00005 0.03363 -0.03685 -0.00319 -1.12593 D76 1.00977 -0.00011 0.00018 0.00441 0.00461 1.01438 D77 3.07906 -0.00008 -0.00116 0.00791 0.00676 3.08582 D78 -1.03183 -0.00004 -0.00199 0.00861 0.00663 -1.02520 D79 -0.98698 0.00031 0.00306 0.00682 0.00989 -0.97708 D80 1.08231 0.00034 0.00172 0.01032 0.01205 1.09436 D81 -3.02858 0.00037 0.00088 0.01103 0.01192 -3.01667 D82 -3.13079 -0.00014 -0.00238 0.00798 0.00563 -3.12516 D83 -1.06150 -0.00011 -0.00371 0.01149 0.00778 -1.05371 D84 1.11079 -0.00007 -0.00455 0.01219 0.00765 1.11845 Item Value Threshold Converged? Maximum Force 0.001180 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.074035 0.001800 NO RMS Displacement 0.014980 0.001200 NO Predicted change in Energy=-1.864664D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015172 0.011455 0.005107 2 6 0 0.012894 0.009669 1.567660 3 6 0 1.539212 0.002963 1.903688 4 6 0 2.028852 -1.403854 1.572162 5 6 0 2.036902 -1.525064 0.023828 6 6 0 1.480843 -0.115949 -0.370956 7 1 0 1.701451 0.153657 -1.408314 8 6 0 2.111439 0.798997 0.710558 9 1 0 3.204467 0.835272 0.691898 10 1 0 1.730480 1.825834 0.669576 11 6 0 1.214151 -2.745206 -0.422010 12 1 0 1.673372 -3.655112 -0.022311 13 1 0 0.181330 -2.715034 -0.063769 14 1 0 1.195251 -2.819168 -1.516259 15 6 0 3.489162 -1.727997 -0.464653 16 1 0 3.497543 -1.910577 -1.545815 17 1 0 4.129180 -0.863474 -0.264306 18 1 0 3.929139 -2.596986 0.036052 19 8 0 2.320192 -2.289924 2.346932 20 1 0 1.781394 0.320780 2.918936 21 1 0 -0.445621 0.915520 1.979012 22 1 0 -0.510341 -0.846181 2.006274 23 1 0 -0.634887 -0.787871 -0.407192 24 1 0 -0.415314 0.957846 -0.374400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562807 0.000000 3 C 2.453730 1.562884 0.000000 4 C 2.938843 2.462144 1.526037 0.000000 5 C 2.563640 2.972445 2.473143 1.553092 0.000000 6 C 1.547811 2.434931 2.278498 2.394728 1.565459 7 H 2.228177 3.424672 3.319395 3.378797 2.231963 8 C 2.374944 2.400324 1.544239 2.366799 2.424544 9 H 3.393587 3.410970 2.221317 2.677802 2.716747 10 H 2.603996 2.656146 2.209632 3.366686 3.426282 11 C 3.048416 3.604322 3.614826 2.537653 1.537672 12 H 4.036786 4.326177 4.136300 2.781523 2.161339 13 H 2.734428 3.180241 3.619701 2.794423 2.206093 14 H 3.433963 4.348660 4.447333 3.498050 2.180585 15 C 3.940396 4.385683 3.522437 2.527091 1.545592 16 H 4.294035 5.052114 4.404063 3.483620 2.178503 17 H 4.244260 4.589367 3.486954 2.841832 2.213222 18 H 4.728901 4.947468 3.994940 2.719244 2.174793 19 O 4.029195 3.349480 2.462463 1.212546 2.462128 20 H 3.437111 2.247293 1.091049 2.202135 3.442975 21 H 2.213351 1.095451 2.185863 3.415851 3.992758 22 H 2.232801 1.094823 2.220864 2.635707 3.298397 23 H 1.092226 2.226147 3.269907 3.375319 2.804940 24 H 1.095351 2.203179 3.149866 3.916717 3.512376 6 7 8 9 10 6 C 0.000000 7 H 1.094288 0.000000 8 C 1.550629 2.252592 0.000000 9 H 2.237266 2.671057 1.093789 0.000000 10 H 2.217104 2.667330 1.095994 1.776049 0.000000 11 C 2.643241 3.100590 3.827429 4.245230 4.727850 12 H 3.561501 4.053209 4.535205 4.797697 5.524738 13 H 2.922044 3.513965 4.083297 4.723882 4.853570 14 H 2.949691 3.017545 4.346175 4.718881 5.161433 15 C 2.576979 2.761707 3.108848 2.826483 4.124215 16 H 2.944157 2.739692 3.788707 3.554285 4.689482 17 H 2.753880 2.870048 2.790242 2.157582 3.722671 18 H 3.509323 3.822933 3.910459 3.568708 4.979637 19 O 3.580166 4.522808 3.501818 3.645262 4.483386 20 H 3.332334 4.331214 2.283541 2.692497 2.706917 21 H 3.208979 4.082197 2.856766 3.871207 2.697908 22 H 3.185793 4.189404 3.355477 4.284235 3.734663 23 H 2.220159 2.710571 3.363008 4.310827 3.685898 24 H 2.179096 2.489255 2.754423 3.775557 2.539236 11 12 13 14 15 11 C 0.000000 12 H 1.094793 0.000000 13 H 1.093602 1.763988 0.000000 14 H 1.096909 1.777437 1.774432 0.000000 15 C 2.492430 2.684499 3.475155 2.749283 0.000000 16 H 2.678325 2.948231 3.720334 2.475270 1.096502 17 H 3.473209 3.725962 4.365090 3.741666 1.094149 18 H 2.757344 2.492292 3.750996 3.151694 1.095184 19 O 3.016230 2.809879 3.250681 4.058305 3.096330 20 H 4.569896 4.946748 4.546745 5.465693 4.308438 21 H 4.681951 5.420894 4.212711 5.371897 5.333122 22 H 3.532242 4.095589 2.873342 4.382917 4.783211 23 H 2.692642 3.700981 2.120874 2.950526 4.230238 24 H 4.045987 5.076017 3.733968 4.261877 4.739918 16 17 18 19 20 16 H 0.000000 17 H 1.771343 0.000000 18 H 1.777564 1.770676 0.000000 19 O 4.084548 3.482206 2.832518 0.000000 20 H 5.278080 4.128873 4.630031 2.726402 0.000000 21 H 5.996647 5.396861 5.937281 4.249701 2.489330 22 H 5.460166 5.165365 5.162952 3.195678 2.728882 23 H 4.431017 4.766809 4.929472 4.309739 4.258009 24 H 4.991043 4.897117 5.628460 5.043475 4.009668 21 22 23 24 21 H 0.000000 22 H 1.763100 0.000000 23 H 2.937913 2.417381 0.000000 24 H 2.353988 2.988503 1.759777 0.000000 Stoichiometry C9H14O Framework group C1[X(C9H14O)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481192 -1.152523 -0.639941 2 6 0 1.901471 0.348888 -0.747156 3 6 0 1.102183 1.033393 0.408351 4 6 0 -0.349598 1.072114 -0.060289 5 6 0 -0.880799 -0.386178 -0.002789 6 6 0 0.407812 -1.135696 0.475088 7 1 0 0.194444 -2.121454 0.899614 8 6 0 1.042343 -0.107644 1.447162 9 1 0 0.428632 0.127551 2.321472 10 1 0 2.036405 -0.412126 1.794057 11 6 0 -1.458280 -0.799836 -1.366548 12 1 0 -2.308087 -0.153631 -1.609075 13 1 0 -0.733706 -0.707292 -2.180424 14 1 0 -1.810452 -1.838275 -1.337746 15 6 0 -2.017876 -0.474379 1.040346 16 1 0 -2.465170 -1.475326 1.021612 17 1 0 -1.674307 -0.278264 2.060473 18 1 0 -2.796938 0.256894 0.800077 19 8 0 -0.978369 2.033166 -0.449252 20 1 0 1.488398 2.007682 0.711645 21 1 0 2.975107 0.479243 -0.573011 22 1 0 1.675649 0.790103 -1.723358 23 1 0 1.116163 -1.557644 -1.586296 24 1 0 2.330124 -1.771620 -0.330379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8720661 1.3941968 1.2318616 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 575.9539616452 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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. One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 1.36D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/556638/Gau-9726.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999922 -0.012400 -0.001334 0.000654 Ang= -1.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -426.608195942 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0096 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 0.000310220 -0.000867594 0.000654568 2 6 0.000311240 0.000662760 0.000241588 3 6 -0.000174226 -0.000681325 -0.000123130 4 6 -0.002770762 -0.000870947 -0.000879667 5 6 0.001093433 0.001182262 0.000683695 6 6 0.000234505 -0.000814655 -0.000342568 7 1 -0.000105296 0.000192765 -0.000251377 8 6 0.000030142 0.000210198 0.000337474 9 1 0.000207169 0.000077578 0.000079090 10 1 0.000239787 -0.000056060 -0.000256438 11 6 0.000209909 0.000747156 0.000022313 12 1 -0.000304588 -0.000093437 -0.000160624 13 1 -0.000192580 -0.000311103 0.000112086 14 1 -0.000250823 -0.000161074 0.000127797 15 6 -0.000715252 0.000209684 0.000068140 16 1 0.000345245 0.000133684 -0.000084541 17 1 0.000320242 -0.000063647 0.000094301 18 1 0.000151798 0.000134660 -0.000323188 19 8 0.000940730 0.000329936 0.000663265 20 1 0.000385642 0.000299127 0.000046076 21 1 -0.000080740 -0.000199130 0.000040639 22 1 0.000192381 -0.000074136 -0.000004111 23 1 -0.000443717 0.000099370 -0.000426291 24 1 0.000065540 -0.000086070 -0.000319097 ------------------------------------------------------------------- Cartesian Forces: Max 0.002770762 RMS 0.000529066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001033163 RMS 0.000224468 Search for a local minimum. Step number 5 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -1.00D-04 DEPred=-1.86D-04 R= 5.38D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 7.1352D-01 5.3809D-01 Trust test= 5.38D-01 RLast= 1.79D-01 DXMaxT set to 5.38D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00228 0.00287 0.00359 0.00670 0.01560 Eigenvalues --- 0.02053 0.02317 0.02749 0.03695 0.03858 Eigenvalues --- 0.04188 0.04362 0.04598 0.05096 0.05303 Eigenvalues --- 0.05312 0.05430 0.05533 0.05560 0.05654 Eigenvalues --- 0.05671 0.05741 0.06338 0.06816 0.06840 Eigenvalues --- 0.06966 0.07368 0.07665 0.08621 0.10036 Eigenvalues --- 0.10437 0.12374 0.12600 0.15516 0.16000 Eigenvalues --- 0.16001 0.16001 0.16084 0.16210 0.17027 Eigenvalues --- 0.22529 0.23599 0.24642 0.25105 0.25896 Eigenvalues --- 0.26417 0.27936 0.28418 0.28804 0.29083 Eigenvalues --- 0.29840 0.31740 0.31925 0.31971 0.31972 Eigenvalues --- 0.31986 0.32071 0.32173 0.32183 0.32191 Eigenvalues --- 0.32204 0.32266 0.32336 0.32410 0.32812 Eigenvalues --- 1.01151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.39850052D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.49568 0.22158 0.20200 0.08074 Iteration 1 RMS(Cart)= 0.01193627 RMS(Int)= 0.00015797 Iteration 2 RMS(Cart)= 0.00016241 RMS(Int)= 0.00001948 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95328 0.00026 0.00035 0.00025 0.00060 2.95388 R2 2.92494 -0.00003 0.00094 -0.00044 0.00050 2.92544 R3 2.06401 0.00034 0.00014 0.00094 0.00108 2.06509 R4 2.06991 0.00001 0.00004 0.00033 0.00037 2.07029 R5 2.95342 -0.00033 -0.00372 0.00040 -0.00332 2.95010 R6 2.07010 -0.00012 -0.00073 0.00048 -0.00025 2.06985 R7 2.06892 -0.00004 -0.00007 0.00032 0.00025 2.06916 R8 2.88379 -0.00036 0.00206 -0.00135 0.00068 2.88447 R9 2.91819 0.00014 0.00222 -0.00105 0.00117 2.91936 R10 2.06178 0.00022 -0.00014 0.00093 0.00079 2.06257 R11 2.93492 -0.00020 -0.00177 0.00020 -0.00158 2.93334 R12 2.29138 0.00041 0.00026 0.00003 0.00029 2.29167 R13 2.95829 -0.00103 -0.00211 -0.00178 -0.00386 2.95443 R14 2.90578 0.00012 0.00137 -0.00047 0.00090 2.90668 R15 2.92075 0.00012 -0.00270 0.00123 -0.00147 2.91928 R16 2.06790 0.00026 -0.00016 0.00102 0.00087 2.06877 R17 2.93026 0.00011 0.00060 0.00009 0.00070 2.93097 R18 2.06696 0.00021 -0.00001 0.00054 0.00053 2.06749 R19 2.07113 -0.00013 -0.00058 0.00032 -0.00026 2.07087 R20 2.06886 -0.00011 -0.00045 0.00034 -0.00011 2.06875 R21 2.06661 0.00021 0.00010 0.00070 0.00080 2.06741 R22 2.07286 -0.00011 -0.00027 0.00022 -0.00005 2.07281 R23 2.07209 0.00006 -0.00004 0.00041 0.00037 2.07246 R24 2.06764 0.00015 0.00018 0.00035 0.00053 2.06817 R25 2.06960 -0.00019 -0.00069 0.00026 -0.00042 2.06917 A1 1.79822 -0.00010 0.00107 0.00027 0.00135 1.79958 A2 1.96793 0.00021 0.00255 0.00081 0.00338 1.97131 A3 1.93260 0.00013 -0.00010 0.00069 0.00058 1.93318 A4 1.97844 0.00014 0.00222 0.00013 0.00235 1.98079 A5 1.91774 -0.00016 -0.00337 -0.00079 -0.00416 1.91358 A6 1.86947 -0.00020 -0.00243 -0.00106 -0.00349 1.86598 A7 1.80546 0.00003 -0.00100 -0.00004 -0.00104 1.80442 A8 1.94656 0.00006 0.00108 0.00052 0.00160 1.94817 A9 1.97455 -0.00001 -0.00167 0.00020 -0.00146 1.97309 A10 1.90878 0.00008 0.00419 -0.00019 0.00399 1.91277 A11 1.95762 -0.00014 -0.00136 -0.00108 -0.00243 1.95519 A12 1.87124 -0.00001 -0.00099 0.00054 -0.00045 1.87079 A13 1.84481 -0.00020 0.00223 -0.00062 0.00161 1.84642 A14 1.76558 0.00016 0.00172 -0.00042 0.00130 1.76688 A15 1.99939 0.00013 0.00415 -0.00009 0.00405 2.00345 A16 1.76040 0.00009 -0.00182 0.00046 -0.00136 1.75904 A17 1.98173 0.00010 -0.00251 0.00129 -0.00117 1.98056 A18 2.07892 -0.00029 -0.00359 -0.00074 -0.00430 2.07463 A19 1.86522 -0.00024 -0.00002 -0.00002 0.00003 1.86525 A20 2.22931 -0.00047 -0.00234 -0.00052 -0.00272 2.22659 A21 2.18796 0.00073 0.00253 0.00062 0.00329 2.19126 A22 1.75109 0.00037 0.00037 0.00034 0.00071 1.75180 A23 1.92646 -0.00035 0.00106 -0.00088 0.00021 1.92667 A24 1.90731 0.00009 0.00354 0.00031 0.00386 1.91117 A25 2.03877 -0.00034 -0.00769 0.00008 -0.00761 2.03115 A26 1.95222 -0.00037 -0.00121 -0.00008 -0.00129 1.95093 A27 1.88276 0.00057 0.00420 0.00022 0.00444 1.88721 A28 1.93493 -0.00019 0.00141 -0.00237 -0.00095 1.93397 A29 1.98766 0.00001 -0.00177 0.00026 -0.00150 1.98616 A30 1.74674 0.00021 -0.00005 0.00075 0.00068 1.74742 A31 1.97059 0.00012 0.00046 0.00111 0.00155 1.97214 A32 1.78317 -0.00012 -0.00100 0.00012 -0.00085 1.78231 A33 2.01953 -0.00005 0.00105 -0.00005 0.00100 2.02053 A34 1.65493 -0.00013 -0.00127 0.00057 -0.00069 1.65424 A35 1.98294 0.00007 -0.00086 -0.00010 -0.00096 1.98198 A36 1.96389 0.00013 0.00202 0.00029 0.00230 1.96619 A37 1.99770 0.00005 -0.00002 0.00054 0.00051 1.99822 A38 1.96642 0.00001 0.00071 -0.00061 0.00010 1.96651 A39 1.89193 -0.00011 -0.00052 -0.00054 -0.00106 1.89087 A40 1.90625 0.00037 0.00518 -0.00084 0.00435 1.91060 A41 1.96975 0.00020 -0.00057 0.00066 0.00010 1.96985 A42 1.93046 0.00030 0.00051 0.00120 0.00170 1.93217 A43 1.87494 -0.00037 -0.00234 -0.00077 -0.00311 1.87184 A44 1.89167 -0.00027 -0.00177 0.00003 -0.00173 1.88993 A45 1.88849 -0.00027 -0.00124 -0.00035 -0.00159 1.88690 A46 1.91843 0.00037 0.00176 0.00043 0.00220 1.92063 A47 1.96927 0.00018 0.00009 0.00095 0.00104 1.97031 A48 1.91470 0.00032 0.00248 0.00013 0.00262 1.91732 A49 1.88351 -0.00030 -0.00108 -0.00065 -0.00173 1.88178 A50 1.89189 -0.00030 -0.00055 -0.00079 -0.00133 1.89055 A51 1.88413 -0.00031 -0.00288 -0.00017 -0.00305 1.88108 D1 0.08072 -0.00020 -0.00216 -0.00311 -0.00527 0.07545 D2 2.13042 -0.00007 0.00272 -0.00312 -0.00040 2.13002 D3 -2.04153 -0.00004 0.00103 -0.00189 -0.00086 -2.04239 D4 2.21997 0.00001 0.00266 -0.00234 0.00032 2.22029 D5 -2.01351 0.00014 0.00753 -0.00235 0.00519 -2.00832 D6 0.09772 0.00017 0.00584 -0.00112 0.00473 0.10245 D7 -1.96893 -0.00002 0.00122 -0.00266 -0.00144 -1.97037 D8 0.08078 0.00011 0.00609 -0.00266 0.00343 0.08421 D9 2.19201 0.00014 0.00440 -0.00143 0.00297 2.19498 D10 1.18822 0.00008 0.00076 0.00284 0.00362 1.19184 D11 -2.84991 0.00010 0.00114 0.00252 0.00367 -2.84624 D12 -0.68398 0.00017 0.00147 0.00309 0.00455 -0.67943 D13 -0.94398 -0.00018 -0.00430 0.00160 -0.00268 -0.94666 D14 1.30108 -0.00017 -0.00393 0.00129 -0.00264 1.29844 D15 -2.81618 -0.00009 -0.00360 0.00185 -0.00175 -2.81793 D16 -3.03486 0.00010 -0.00031 0.00343 0.00313 -3.03173 D17 -0.78980 0.00011 0.00006 0.00311 0.00317 -0.78663 D18 1.37613 0.00019 0.00039 0.00367 0.00406 1.38018 D19 -1.27458 0.00005 0.00273 0.00208 0.00481 -1.26976 D20 0.55406 0.00015 0.00200 0.00226 0.00425 0.55831 D21 2.81336 -0.00001 0.00139 0.00096 0.00234 2.81570 D22 2.93262 -0.00006 0.00004 0.00159 0.00164 2.93425 D23 -1.52193 0.00003 -0.00070 0.00177 0.00107 -1.52086 D24 0.73737 -0.00013 -0.00131 0.00047 -0.00084 0.73653 D25 0.85901 -0.00002 -0.00063 0.00172 0.00110 0.86011 D26 2.68765 0.00008 -0.00136 0.00190 0.00053 2.68818 D27 -1.33623 -0.00009 -0.00197 0.00060 -0.00138 -1.33761 D28 1.25345 0.00035 0.00205 0.00032 0.00237 1.25582 D29 -1.84965 -0.00027 -0.02068 -0.00176 -0.02245 -1.87210 D30 -0.57898 0.00021 0.00023 0.00078 0.00100 -0.57799 D31 2.60110 -0.00042 -0.02250 -0.00130 -0.02383 2.57727 D32 -2.82367 0.00044 0.00736 0.00060 0.00798 -2.81570 D33 0.35641 -0.00019 -0.01537 -0.00148 -0.01685 0.33956 D34 -0.95980 0.00005 -0.00110 -0.00040 -0.00150 -0.96129 D35 -3.04311 0.00004 -0.00009 -0.00129 -0.00138 -3.04448 D36 1.08186 0.00003 -0.00033 -0.00071 -0.00103 1.08082 D37 0.93536 -0.00010 0.00121 -0.00104 0.00018 0.93554 D38 -1.14795 -0.00010 0.00222 -0.00193 0.00029 -1.14765 D39 2.97702 -0.00012 0.00198 -0.00135 0.00064 2.97766 D40 3.11566 -0.00007 -0.00564 0.00055 -0.00510 3.11056 D41 1.03235 -0.00007 -0.00463 -0.00034 -0.00498 1.02736 D42 -1.12587 -0.00009 -0.00487 0.00024 -0.00464 -1.13051 D43 -0.03018 -0.00031 -0.00187 -0.00031 -0.00218 -0.03236 D44 -2.19153 0.00004 0.00637 -0.00019 0.00618 -2.18535 D45 2.02382 -0.00051 -0.00166 -0.00011 -0.00178 2.02205 D46 3.07409 0.00027 0.02016 0.00168 0.02183 3.09592 D47 0.91273 0.00062 0.02840 0.00180 0.03019 0.94293 D48 -1.15510 0.00006 0.02037 0.00187 0.02224 -1.13286 D49 -1.21814 0.00016 0.00343 -0.00071 0.00273 -1.21541 D50 2.81083 0.00021 0.00426 0.00004 0.00431 2.81514 D51 0.63000 0.00028 0.00338 -0.00059 0.00279 0.63279 D52 0.86327 -0.00017 0.00124 -0.00150 -0.00025 0.86302 D53 -1.39094 -0.00013 0.00207 -0.00076 0.00132 -1.38962 D54 2.71141 -0.00006 0.00119 -0.00139 -0.00020 2.71121 D55 3.04452 0.00001 -0.00035 -0.00121 -0.00157 3.04294 D56 0.79030 0.00005 0.00048 -0.00046 0.00001 0.79031 D57 -1.39053 0.00012 -0.00040 -0.00110 -0.00151 -1.39204 D58 -1.08721 -0.00008 -0.03510 0.00669 -0.02841 -1.11562 D59 0.99701 -0.00017 -0.03487 0.00556 -0.02930 0.96770 D60 3.11545 -0.00016 -0.03650 0.00644 -0.03005 3.08540 D61 -3.07179 -0.00010 -0.03154 0.00682 -0.02472 -3.09651 D62 -0.98757 -0.00019 -0.03131 0.00570 -0.02561 -1.01318 D63 1.13087 -0.00018 -0.03294 0.00658 -0.02636 1.10452 D64 0.99556 0.00017 -0.02755 0.00668 -0.02088 0.97469 D65 3.07978 0.00009 -0.02732 0.00556 -0.02177 3.05801 D66 -1.08496 0.00010 -0.02895 0.00644 -0.02251 -1.10747 D67 3.04764 0.00001 0.02364 0.00986 0.03350 3.08114 D68 -1.13238 0.00001 0.02356 0.00998 0.03353 -1.09885 D69 0.96896 -0.00004 0.02169 0.01048 0.03217 1.00113 D70 -1.31253 0.00031 0.02543 0.01040 0.03583 -1.27670 D71 0.79063 0.00031 0.02535 0.01051 0.03586 0.82649 D72 2.89198 0.00026 0.02348 0.01102 0.03450 2.92647 D73 0.95275 0.00003 0.01773 0.01062 0.02836 0.98111 D74 3.05591 0.00003 0.01765 0.01073 0.02839 3.08430 D75 -1.12593 -0.00001 0.01578 0.01124 0.02703 -1.09890 D76 1.01438 -0.00018 -0.00209 -0.00127 -0.00336 1.01101 D77 3.08582 -0.00016 -0.00380 -0.00088 -0.00468 3.08114 D78 -1.02520 -0.00026 -0.00394 -0.00170 -0.00564 -1.03084 D79 -0.97708 -0.00001 -0.00328 0.00097 -0.00232 -0.97940 D80 1.09436 0.00001 -0.00500 0.00136 -0.00364 1.09072 D81 -3.01667 -0.00009 -0.00513 0.00055 -0.00459 -3.02126 D82 -3.12516 -0.00005 -0.00375 -0.00046 -0.00421 -3.12937 D83 -1.05371 -0.00003 -0.00546 -0.00007 -0.00554 -1.05925 D84 1.11845 -0.00013 -0.00560 -0.00089 -0.00649 1.11196 Item Value Threshold Converged? Maximum Force 0.001033 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.063574 0.001800 NO RMS Displacement 0.011940 0.001200 NO Predicted change in Energy=-7.085755D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014389 0.004156 0.003622 2 6 0 0.010948 0.012028 1.566521 3 6 0 1.535294 0.004183 1.903310 4 6 0 2.026036 -1.403368 1.574892 5 6 0 2.039331 -1.526228 0.027564 6 6 0 1.482429 -0.120826 -0.371153 7 1 0 1.701653 0.147154 -1.409709 8 6 0 2.111442 0.797168 0.709233 9 1 0 3.204857 0.831949 0.694156 10 1 0 1.733120 1.824606 0.662916 11 6 0 1.210511 -2.741991 -0.420632 12 1 0 1.675310 -3.659086 -0.044677 13 1 0 0.184286 -2.719711 -0.042138 14 1 0 1.169062 -2.800884 -1.515149 15 6 0 3.490863 -1.727393 -0.461354 16 1 0 3.504253 -1.876935 -1.547729 17 1 0 4.139021 -0.875744 -0.232525 18 1 0 3.923705 -2.614023 0.013485 19 8 0 2.336504 -2.278935 2.354401 20 1 0 1.781643 0.325092 2.917032 21 1 0 -0.450393 0.918443 1.973095 22 1 0 -0.511517 -0.842956 2.008063 23 1 0 -0.634837 -0.795510 -0.408423 24 1 0 -0.413211 0.948406 -0.383104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563124 0.000000 3 C 2.451597 1.561128 0.000000 4 C 2.934850 2.462518 1.526397 0.000000 5 C 2.561331 2.974720 2.472779 1.552254 0.000000 6 C 1.548077 2.436697 2.278509 2.393222 1.563417 7 H 2.227724 3.425593 3.320273 3.378932 2.231589 8 C 2.376113 2.400722 1.544860 2.366224 2.422404 9 H 3.394940 3.410916 2.221417 2.676183 2.713631 10 H 2.608159 2.658537 2.211708 3.367093 3.424256 11 C 3.036724 3.601715 3.612155 2.537540 1.538149 12 H 4.034446 4.340868 4.151361 2.798978 2.164905 13 H 2.731486 3.174937 3.609652 2.782011 2.206910 14 H 3.402274 4.330172 4.437160 3.497972 2.182219 15 C 3.937163 4.387217 3.523385 2.529231 1.544814 16 H 4.280891 5.046773 4.396030 3.487140 2.179573 17 H 4.252153 4.589739 3.480728 2.830168 2.213476 18 H 4.729010 4.961626 4.016336 2.739493 2.175858 19 O 4.033034 3.358196 2.461311 1.212701 2.463544 20 H 3.437540 2.248833 1.091467 2.201963 3.441339 21 H 2.214688 1.095319 2.187165 3.417904 3.995026 22 H 2.232155 1.094954 2.217668 2.634554 3.300918 23 H 1.092796 2.229251 3.270029 3.373911 2.806281 24 H 1.095548 2.204032 3.148955 3.913377 3.508195 6 7 8 9 10 6 C 0.000000 7 H 1.094747 0.000000 8 C 1.551001 2.253965 0.000000 9 H 2.238173 2.674847 1.094071 0.000000 10 H 2.217397 2.666572 1.095857 1.775486 0.000000 11 C 2.635697 3.093001 3.822815 4.241841 4.722394 12 H 3.558521 4.043695 4.540571 4.801539 5.529458 13 H 2.923633 3.520166 4.080065 4.720197 4.852505 14 H 2.930808 2.997615 4.333812 4.714123 5.143664 15 C 2.573519 2.759452 3.105879 2.822629 4.119507 16 H 2.925068 2.713918 3.766248 3.528985 4.661037 17 H 2.765249 2.893587 2.792243 2.155833 3.725864 18 H 3.510528 3.819305 3.924868 3.585357 4.992179 19 O 3.579878 4.522993 3.495660 3.631536 4.479313 20 H 3.331746 4.331136 2.281666 2.687679 2.707754 21 H 3.211133 4.082836 2.859205 3.873501 2.702855 22 H 3.187155 4.190418 3.355127 4.282883 3.736803 23 H 2.222478 2.711158 3.365684 4.313647 3.690528 24 H 2.176431 2.483662 2.754986 3.776833 2.543349 11 12 13 14 15 11 C 0.000000 12 H 1.094734 0.000000 13 H 1.094026 1.762266 0.000000 14 H 1.096884 1.776256 1.773734 0.000000 15 C 2.496211 2.683522 3.477626 2.766518 0.000000 16 H 2.698132 2.963150 3.741557 2.511545 1.096700 17 H 3.477705 3.721848 4.367653 3.764565 1.094431 18 H 2.750682 2.480084 3.741325 3.155899 1.094960 19 O 3.030361 2.845623 3.251111 4.075386 3.092769 20 H 4.568718 4.965551 4.536415 5.458132 4.306695 21 H 4.678387 5.435419 4.207154 5.350127 5.334837 22 H 3.531327 4.114187 2.865253 4.367018 4.785320 23 H 2.682210 3.697182 2.123129 2.915547 4.229965 24 H 4.031987 5.070053 3.732070 4.224013 4.733690 16 17 18 19 20 16 H 0.000000 17 H 1.770614 0.000000 18 H 1.776690 1.768756 0.000000 19 O 4.092903 3.451116 2.848048 0.000000 20 H 5.267864 4.113265 4.653752 2.721283 0.000000 21 H 5.987450 5.398758 5.954084 4.258569 2.495008 22 H 5.462524 5.162249 5.175540 3.208303 2.729312 23 H 4.427139 4.777772 4.925982 4.320025 4.260725 24 H 4.968443 4.906426 5.626458 5.046841 4.012082 21 22 23 24 21 H 0.000000 22 H 1.762806 0.000000 23 H 2.939946 2.420095 0.000000 24 H 2.356683 2.989368 1.758125 0.000000 Stoichiometry C9H14O Framework group C1[X(C9H14O)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.478983 -1.162937 -0.617970 2 6 0 1.906533 0.335062 -0.746639 3 6 0 1.102047 1.039491 0.390772 4 6 0 -0.348207 1.070867 -0.084269 5 6 0 -0.881541 -0.384432 0.000312 6 6 0 0.402786 -1.126596 0.494245 7 1 0 0.188381 -2.106093 0.933661 8 6 0 1.034778 -0.082144 1.450962 9 1 0 0.416809 0.171601 2.317403 10 1 0 2.025291 -0.383312 1.810245 11 6 0 -1.446634 -0.827991 -1.359772 12 1 0 -2.311763 -0.207730 -1.615253 13 1 0 -0.723106 -0.726791 -2.174117 14 1 0 -1.772796 -1.874561 -1.321528 15 6 0 -2.021071 -0.456425 1.040860 16 1 0 -2.446058 -1.467178 1.063555 17 1 0 -1.688553 -0.210123 2.054046 18 1 0 -2.816693 0.245483 0.770215 19 8 0 -0.978686 2.031427 -0.472166 20 1 0 1.485079 2.018787 0.683291 21 1 0 2.980008 0.464835 -0.571895 22 1 0 1.685060 0.761089 -1.730699 23 1 0 1.118643 -1.585525 -1.559128 24 1 0 2.323140 -1.781264 -0.293475 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8698834 1.3961147 1.2319728 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 575.9866062987 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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. One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 1.35D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/556638/Gau-9726.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999965 0.008130 0.001706 -0.000244 Ang= 0.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -426.608267634 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0096 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 -0.000012125 0.000118529 0.000097576 2 6 -0.000128378 -0.000008002 0.000012685 3 6 0.000007677 -0.000125952 -0.000052603 4 6 0.000140666 0.000099429 -0.000026396 5 6 -0.000097194 0.000108290 -0.000023736 6 6 0.000137656 -0.000263431 -0.000072817 7 1 -0.000043032 0.000030781 0.000056629 8 6 -0.000001715 0.000049707 0.000062974 9 1 -0.000011393 0.000016509 -0.000032192 10 1 0.000031809 -0.000013291 -0.000021061 11 6 0.000145402 0.000045658 0.000017476 12 1 -0.000033769 0.000003131 -0.000007077 13 1 0.000067148 -0.000079183 -0.000017765 14 1 -0.000041739 -0.000043623 0.000027128 15 6 -0.000111360 -0.000031247 0.000070065 16 1 -0.000012369 0.000032458 -0.000001609 17 1 0.000003304 -0.000035460 0.000038054 18 1 0.000016952 0.000054541 -0.000034677 19 8 -0.000049995 -0.000054057 0.000063155 20 1 0.000011772 0.000013904 -0.000069985 21 1 0.000022336 -0.000056545 -0.000041078 22 1 0.000018420 0.000020415 -0.000012508 23 1 -0.000001189 0.000135565 -0.000024123 24 1 -0.000058887 -0.000018127 -0.000008115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263431 RMS 0.000067806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123750 RMS 0.000038238 Search for a local minimum. Step number 6 out of a maximum of 144 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 2 3 4 5 6 DE= -7.17D-05 DEPred=-7.09D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 9.0496D-01 4.2004D-01 Trust test= 1.01D+00 RLast= 1.40D-01 DXMaxT set to 5.38D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00239 0.00252 0.00361 0.00718 0.01561 Eigenvalues --- 0.02034 0.02323 0.02795 0.03746 0.03867 Eigenvalues --- 0.04122 0.04458 0.04600 0.05064 0.05288 Eigenvalues --- 0.05296 0.05444 0.05552 0.05595 0.05634 Eigenvalues --- 0.05660 0.05739 0.06356 0.06818 0.06845 Eigenvalues --- 0.07007 0.07377 0.07713 0.08745 0.10046 Eigenvalues --- 0.10591 0.12267 0.12952 0.15553 0.15851 Eigenvalues --- 0.16002 0.16006 0.16062 0.16200 0.17059 Eigenvalues --- 0.22645 0.23684 0.24735 0.25103 0.25902 Eigenvalues --- 0.26437 0.27864 0.28576 0.28648 0.29147 Eigenvalues --- 0.30047 0.31872 0.31956 0.31972 0.31986 Eigenvalues --- 0.32062 0.32111 0.32180 0.32190 0.32200 Eigenvalues --- 0.32262 0.32309 0.32345 0.32682 0.32997 Eigenvalues --- 1.01121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.64369436D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02279 0.13810 -0.04870 -0.25387 0.14167 Iteration 1 RMS(Cart)= 0.00227445 RMS(Int)= 0.00000939 Iteration 2 RMS(Cart)= 0.00000601 RMS(Int)= 0.00000743 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95388 -0.00005 0.00076 -0.00109 -0.00033 2.95354 R2 2.92544 0.00010 -0.00048 0.00080 0.00032 2.92576 R3 2.06509 -0.00009 0.00044 -0.00061 -0.00017 2.06491 R4 2.07029 0.00001 0.00034 -0.00033 0.00000 2.07029 R5 2.95010 0.00007 -0.00040 0.00070 0.00030 2.95040 R6 2.06985 -0.00007 0.00055 -0.00081 -0.00026 2.06960 R7 2.06916 -0.00003 0.00042 -0.00054 -0.00013 2.06904 R8 2.88447 -0.00006 -0.00092 0.00058 -0.00035 2.88413 R9 2.91936 -0.00003 -0.00035 0.00042 0.00007 2.91943 R10 2.06257 -0.00006 0.00108 -0.00130 -0.00022 2.06236 R11 2.93334 -0.00002 0.00022 -0.00033 -0.00012 2.93322 R12 2.29167 0.00007 -0.00004 0.00013 0.00009 2.29176 R13 2.95443 -0.00003 -0.00044 0.00015 -0.00029 2.95413 R14 2.90668 -0.00002 -0.00081 0.00085 0.00004 2.90672 R15 2.91928 -0.00012 0.00007 -0.00029 -0.00021 2.91906 R16 2.06877 -0.00005 0.00118 -0.00138 -0.00020 2.06857 R17 2.93097 -0.00001 -0.00023 0.00025 0.00002 2.93098 R18 2.06749 -0.00001 0.00046 -0.00048 -0.00002 2.06747 R19 2.07087 -0.00002 0.00023 -0.00032 -0.00009 2.07078 R20 2.06875 -0.00002 0.00040 -0.00050 -0.00010 2.06865 R21 2.06741 -0.00007 0.00036 -0.00050 -0.00014 2.06726 R22 2.07281 -0.00002 0.00038 -0.00050 -0.00012 2.07269 R23 2.07246 -0.00000 0.00041 -0.00044 -0.00002 2.07244 R24 2.06817 -0.00002 0.00041 -0.00048 -0.00007 2.06810 R25 2.06917 -0.00005 0.00045 -0.00067 -0.00022 2.06895 A1 1.79958 -0.00001 0.00032 -0.00032 0.00000 1.79958 A2 1.97131 0.00000 0.00076 -0.00033 0.00044 1.97175 A3 1.93318 0.00002 0.00067 -0.00077 -0.00010 1.93309 A4 1.98079 0.00000 -0.00027 0.00063 0.00037 1.98116 A5 1.91358 0.00004 -0.00065 0.00081 0.00016 1.91374 A6 1.86598 -0.00005 -0.00082 -0.00002 -0.00083 1.86515 A7 1.80442 -0.00001 0.00035 -0.00062 -0.00027 1.80415 A8 1.94817 -0.00002 0.00033 -0.00049 -0.00015 1.94802 A9 1.97309 0.00001 0.00060 -0.00051 0.00010 1.97318 A10 1.91277 -0.00000 -0.00075 0.00090 0.00015 1.91292 A11 1.95519 0.00001 -0.00094 0.00104 0.00011 1.95529 A12 1.87079 0.00000 0.00033 -0.00026 0.00006 1.87085 A13 1.84642 0.00008 -0.00013 0.00012 -0.00001 1.84641 A14 1.76688 -0.00000 -0.00055 0.00098 0.00043 1.76731 A15 2.00345 -0.00001 0.00024 -0.00021 0.00003 2.00347 A16 1.75904 -0.00001 -0.00068 0.00089 0.00020 1.75924 A17 1.98056 -0.00003 0.00060 -0.00058 0.00005 1.98061 A18 2.07463 -0.00002 0.00027 -0.00090 -0.00062 2.07401 A19 1.86525 -0.00001 -0.00003 -0.00028 -0.00033 1.86492 A20 2.22659 -0.00002 -0.00059 0.00058 -0.00000 2.22659 A21 2.19126 0.00003 0.00062 -0.00030 0.00031 2.19156 A22 1.75180 -0.00000 0.00101 -0.00084 0.00016 1.75197 A23 1.92667 -0.00002 -0.00050 0.00052 0.00003 1.92669 A24 1.91117 0.00002 -0.00010 -0.00028 -0.00038 1.91079 A25 2.03115 0.00010 0.00092 0.00002 0.00092 2.03208 A26 1.95093 -0.00005 -0.00024 -0.00043 -0.00065 1.95028 A27 1.88721 -0.00005 -0.00102 0.00088 -0.00013 1.88708 A28 1.93397 0.00009 0.00036 0.00087 0.00123 1.93520 A29 1.98616 -0.00004 0.00034 -0.00080 -0.00046 1.98570 A30 1.74742 -0.00003 -0.00097 0.00053 -0.00045 1.74697 A31 1.97214 0.00001 0.00103 -0.00072 0.00032 1.97246 A32 1.78231 -0.00002 -0.00145 0.00121 -0.00024 1.78207 A33 2.02053 -0.00001 0.00032 -0.00072 -0.00040 2.02013 A34 1.65424 -0.00002 0.00156 -0.00194 -0.00038 1.65386 A35 1.98198 0.00002 -0.00047 0.00079 0.00031 1.98229 A36 1.96619 0.00002 -0.00002 0.00043 0.00041 1.96660 A37 1.99822 -0.00001 -0.00003 -0.00001 -0.00005 1.99817 A38 1.96651 -0.00000 -0.00080 0.00080 0.00001 1.96652 A39 1.89087 -0.00002 -0.00012 -0.00015 -0.00027 1.89060 A40 1.91060 0.00001 -0.00114 0.00124 0.00010 1.91069 A41 1.96985 0.00007 0.00067 -0.00029 0.00038 1.97022 A42 1.93217 0.00007 0.00036 0.00037 0.00072 1.93289 A43 1.87184 -0.00006 -0.00038 -0.00030 -0.00068 1.87116 A44 1.88993 -0.00004 0.00011 -0.00035 -0.00024 1.88969 A45 1.88690 -0.00006 0.00036 -0.00071 -0.00035 1.88655 A46 1.92063 -0.00003 0.00028 -0.00030 -0.00002 1.92061 A47 1.97031 -0.00001 0.00011 -0.00004 0.00006 1.97037 A48 1.91732 0.00006 -0.00014 0.00059 0.00046 1.91778 A49 1.88178 0.00001 -0.00019 0.00010 -0.00009 1.88169 A50 1.89055 -0.00000 -0.00033 0.00034 0.00002 1.89058 A51 1.88108 -0.00004 0.00023 -0.00068 -0.00046 1.88062 D1 0.07545 0.00004 0.00127 0.00057 0.00184 0.07729 D2 2.13002 0.00002 0.00075 0.00104 0.00179 2.13182 D3 -2.04239 0.00002 0.00185 -0.00002 0.00183 -2.04056 D4 2.22029 0.00003 0.00160 0.00094 0.00254 2.22283 D5 -2.00832 0.00002 0.00109 0.00141 0.00249 -2.00583 D6 0.10245 0.00002 0.00218 0.00035 0.00253 0.10498 D7 -1.97037 -0.00001 0.00155 0.00015 0.00170 -1.96867 D8 0.08421 -0.00002 0.00103 0.00062 0.00165 0.08586 D9 2.19498 -0.00002 0.00213 -0.00044 0.00169 2.19667 D10 1.19184 -0.00006 -0.00221 0.00035 -0.00187 1.18998 D11 -2.84624 -0.00000 -0.00020 -0.00056 -0.00075 -2.84699 D12 -0.67943 -0.00005 -0.00026 -0.00150 -0.00177 -0.68119 D13 -0.94666 -0.00006 -0.00323 0.00062 -0.00261 -0.94927 D14 1.29844 -0.00000 -0.00122 -0.00028 -0.00150 1.29694 D15 -2.81793 -0.00005 -0.00128 -0.00123 -0.00251 -2.82045 D16 -3.03173 -0.00003 -0.00157 -0.00034 -0.00191 -3.03364 D17 -0.78663 0.00003 0.00044 -0.00124 -0.00079 -0.78742 D18 1.38018 -0.00002 0.00038 -0.00219 -0.00181 1.37837 D19 -1.26976 -0.00002 -0.00070 -0.00090 -0.00160 -1.27137 D20 0.55831 -0.00001 -0.00166 0.00043 -0.00124 0.55707 D21 2.81570 -0.00004 -0.00157 -0.00010 -0.00168 2.81403 D22 2.93425 0.00001 -0.00093 -0.00042 -0.00135 2.93290 D23 -1.52086 0.00002 -0.00190 0.00091 -0.00099 -1.52185 D24 0.73653 -0.00001 -0.00181 0.00038 -0.00143 0.73511 D25 0.86011 -0.00000 -0.00025 -0.00135 -0.00160 0.85851 D26 2.68818 0.00001 -0.00121 -0.00001 -0.00123 2.68695 D27 -1.33761 -0.00002 -0.00113 -0.00055 -0.00167 -1.33928 D28 1.25582 -0.00002 -0.00044 0.00098 0.00055 1.25637 D29 -1.87210 -0.00001 0.00110 0.00117 0.00224 -1.86986 D30 -0.57799 -0.00004 0.00044 -0.00041 0.00002 -0.57797 D31 2.57727 -0.00003 0.00197 -0.00022 0.00171 2.57899 D32 -2.81570 0.00001 0.00019 0.00042 0.00061 -2.81509 D33 0.33956 0.00002 0.00172 0.00060 0.00230 0.34187 D34 -0.96129 -0.00004 0.00070 -0.00052 0.00018 -0.96112 D35 -3.04448 -0.00003 0.00004 0.00029 0.00033 -3.04415 D36 1.08082 -0.00004 0.00059 -0.00048 0.00012 1.08094 D37 0.93554 0.00005 0.00022 0.00012 0.00034 0.93588 D38 -1.14765 0.00006 -0.00043 0.00092 0.00049 -1.14716 D39 2.97766 0.00005 0.00012 0.00016 0.00028 2.97794 D40 3.11056 -0.00001 0.00067 -0.00047 0.00019 3.11074 D41 1.02736 0.00000 0.00002 0.00034 0.00034 1.02771 D42 -1.13051 -0.00001 0.00057 -0.00043 0.00013 -1.13038 D43 -0.03236 0.00001 0.00001 -0.00041 -0.00040 -0.03276 D44 -2.18535 -0.00010 -0.00140 -0.00019 -0.00158 -2.18693 D45 2.02205 -0.00003 0.00021 -0.00142 -0.00120 2.02085 D46 3.09592 0.00000 -0.00144 -0.00058 -0.00205 3.09387 D47 0.94293 -0.00011 -0.00285 -0.00036 -0.00323 0.93969 D48 -1.13286 -0.00004 -0.00124 -0.00159 -0.00285 -1.13571 D49 -1.21541 0.00002 0.00098 -0.00017 0.00081 -1.21460 D50 2.81514 -0.00001 -0.00065 0.00078 0.00013 2.81527 D51 0.63279 0.00001 -0.00065 0.00126 0.00061 0.63340 D52 0.86302 0.00004 0.00148 -0.00009 0.00140 0.86442 D53 -1.38962 0.00001 -0.00015 0.00087 0.00072 -1.38890 D54 2.71121 0.00003 -0.00015 0.00134 0.00120 2.71241 D55 3.04294 0.00002 0.00065 0.00077 0.00142 3.04436 D56 0.79031 -0.00001 -0.00098 0.00173 0.00074 0.79104 D57 -1.39204 0.00001 -0.00098 0.00220 0.00121 -1.39083 D58 -1.11562 0.00002 -0.00160 0.00051 -0.00110 -1.11672 D59 0.96770 -0.00000 -0.00243 0.00079 -0.00165 0.96606 D60 3.08540 0.00002 -0.00125 -0.00006 -0.00131 3.08409 D61 -3.09651 -0.00002 -0.00311 0.00121 -0.00190 -3.09840 D62 -1.01318 -0.00005 -0.00394 0.00149 -0.00245 -1.01563 D63 1.10452 -0.00002 -0.00276 0.00064 -0.00211 1.10240 D64 0.97469 0.00000 -0.00264 0.00102 -0.00162 0.97306 D65 3.05801 -0.00003 -0.00347 0.00130 -0.00217 3.05584 D66 -1.10747 -0.00000 -0.00228 0.00044 -0.00184 -1.10931 D67 3.08114 0.00001 0.00532 0.00194 0.00725 3.08839 D68 -1.09885 0.00001 0.00535 0.00182 0.00717 -1.09168 D69 1.00113 -0.00001 0.00562 0.00134 0.00695 1.00808 D70 -1.27670 -0.00000 0.00634 0.00056 0.00690 -1.26980 D71 0.82649 -0.00001 0.00638 0.00044 0.00682 0.83331 D72 2.92647 -0.00002 0.00665 -0.00005 0.00660 2.93307 D73 0.98111 0.00006 0.00658 0.00095 0.00752 0.98863 D74 3.08430 0.00006 0.00661 0.00083 0.00744 3.09175 D75 -1.09890 0.00004 0.00688 0.00034 0.00722 -1.09168 D76 1.01101 0.00005 0.00002 0.00071 0.00073 1.01174 D77 3.08114 0.00006 0.00034 0.00051 0.00085 3.08199 D78 -1.03084 0.00004 -0.00051 0.00097 0.00046 -1.03038 D79 -0.97940 -0.00003 0.00036 -0.00074 -0.00037 -0.97977 D80 1.09072 -0.00002 0.00069 -0.00093 -0.00024 1.09048 D81 -3.02126 -0.00004 -0.00017 -0.00047 -0.00064 -3.02189 D82 -3.12937 -0.00002 -0.00007 -0.00030 -0.00036 -3.12973 D83 -1.05925 -0.00001 0.00026 -0.00049 -0.00023 -1.05948 D84 1.11196 -0.00003 -0.00060 -0.00003 -0.00063 1.11133 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.014826 0.001800 NO RMS Displacement 0.002275 0.001200 NO Predicted change in Energy=-2.211899D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014861 0.005561 0.003764 2 6 0 0.010795 0.012175 1.566488 3 6 0 1.535459 0.004343 1.902575 4 6 0 2.025749 -1.403368 1.575018 5 6 0 2.038867 -1.526643 0.027784 6 6 0 1.481838 -0.121612 -0.371454 7 1 0 1.700667 0.146172 -1.410031 8 6 0 2.111719 0.796754 0.708121 9 1 0 3.205125 0.831109 0.692440 10 1 0 1.734050 1.824356 0.661189 11 6 0 1.211511 -2.743603 -0.419933 12 1 0 1.678085 -3.660085 -0.044841 13 1 0 0.185813 -2.723732 -0.040101 14 1 0 1.168361 -2.802732 -1.514308 15 6 0 3.490572 -1.726593 -0.460760 16 1 0 3.504971 -1.869090 -1.548055 17 1 0 4.139637 -0.877361 -0.225785 18 1 0 3.922159 -2.616531 0.008733 19 8 0 2.334428 -2.279142 2.355079 20 1 0 1.782359 0.326012 2.915799 21 1 0 -0.450562 0.918138 1.973683 22 1 0 -0.511365 -0.843172 2.007516 23 1 0 -0.637110 -0.792116 -0.409181 24 1 0 -0.412348 0.950753 -0.382045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562948 0.000000 3 C 2.451321 1.561287 0.000000 4 C 2.935645 2.462493 1.526214 0.000000 5 C 2.562426 2.974667 2.472282 1.552192 0.000000 6 C 1.548248 2.436695 2.278145 2.393217 1.563261 7 H 2.227471 3.425388 3.319754 3.378945 2.231591 8 C 2.375805 2.401300 1.544898 2.366313 2.422053 9 H 3.394719 3.411504 2.221655 2.676333 2.713101 10 H 2.607472 2.659544 2.211995 3.367250 3.423932 11 C 3.039970 3.603040 3.612505 2.537527 1.538168 12 H 4.037994 4.343009 4.152205 2.799569 2.164951 13 H 2.737012 3.177569 3.610807 2.781606 2.207134 14 H 3.404565 4.330699 4.437287 3.498180 2.182712 15 C 3.937538 4.386558 3.521925 2.528749 1.544701 16 H 4.279215 5.044680 4.392673 3.486916 2.179450 17 H 4.253481 4.588120 3.476932 2.826322 2.213391 18 H 4.730277 4.963412 4.018949 2.742514 2.176007 19 O 4.033325 3.357272 2.461182 1.212748 2.463719 20 H 3.436951 2.248904 1.091353 2.201746 3.440749 21 H 2.214320 1.095184 2.187318 3.417666 3.995089 22 H 2.232014 1.094886 2.217834 2.633975 3.300024 23 H 1.092706 2.229335 3.270875 3.376610 2.809150 24 H 1.095551 2.203806 3.147877 3.913604 3.509117 6 7 8 9 10 6 C 0.000000 7 H 1.094640 0.000000 8 C 1.551009 2.253617 0.000000 9 H 2.238139 2.674493 1.094058 0.000000 10 H 2.217375 2.665965 1.095811 1.775269 0.000000 11 C 2.636335 3.093601 3.823220 4.241513 4.723147 12 H 3.558930 4.043742 4.540750 4.800652 5.529982 13 H 2.925834 3.522477 4.082006 4.721203 4.855301 14 H 2.931345 2.998376 4.334214 4.714121 5.144194 15 C 2.572732 2.759007 3.103997 2.820140 4.117448 16 H 2.920811 2.708476 3.760081 3.521476 4.653865 17 H 2.766997 2.898039 2.790572 2.152978 3.724627 18 H 3.510602 3.818434 3.926493 3.587173 4.993495 19 O 3.579920 4.523257 3.496170 3.632649 4.479778 20 H 3.331172 4.330336 2.281209 2.687510 2.707514 21 H 3.211685 4.083288 2.860362 3.874689 2.704885 22 H 3.186378 4.189453 3.355348 4.283100 3.737672 23 H 2.222822 2.710588 3.365848 4.314070 3.689718 24 H 2.176699 2.483734 2.753742 3.775572 2.541367 11 12 13 14 15 11 C 0.000000 12 H 1.094680 0.000000 13 H 1.093949 1.761719 0.000000 14 H 1.096820 1.776008 1.773394 0.000000 15 C 2.496015 2.682627 3.477452 2.767797 0.000000 16 H 2.701369 2.967294 3.744483 2.516461 1.096688 17 H 3.477711 3.719615 4.367641 3.767735 1.094392 18 H 2.747274 2.475429 3.738203 3.152416 1.094842 19 O 3.029416 2.845595 3.248245 4.075048 3.093692 20 H 4.568972 4.966410 4.537316 5.458193 4.304919 21 H 4.679769 5.437436 4.209931 5.350875 5.334197 22 H 3.531636 4.115928 2.866234 4.366302 4.784174 23 H 2.688088 3.703798 2.131798 2.919521 4.232454 24 H 4.035668 5.073799 3.738524 4.227210 4.733620 16 17 18 19 20 16 H 0.000000 17 H 1.770516 0.000000 18 H 1.776598 1.768335 0.000000 19 O 4.095457 3.447409 2.853079 0.000000 20 H 5.264205 4.107847 4.657074 2.721399 0.000000 21 H 5.984775 5.397352 5.956140 4.257257 2.494821 22 H 5.461278 5.159518 5.176492 3.206454 2.730044 23 H 4.428741 4.781026 4.928496 4.322317 4.261400 24 H 4.965529 4.907849 5.627270 5.046667 4.010338 21 22 23 24 21 H 0.000000 22 H 1.762684 0.000000 23 H 2.939016 2.420506 0.000000 24 H 2.356264 2.989645 1.757511 0.000000 Stoichiometry C9H14O Framework group C1[X(C9H14O)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480591 -1.160874 -0.620679 2 6 0 1.906163 0.337759 -0.746346 3 6 0 1.101410 1.038391 0.393436 4 6 0 -0.348664 1.070966 -0.081490 5 6 0 -0.881438 -0.384687 -0.000697 6 6 0 0.403092 -1.127908 0.490617 7 1 0 0.189415 -2.108678 0.927274 8 6 0 1.034500 -0.086129 1.450643 9 1 0 0.416259 0.164663 2.317733 10 1 0 2.024871 -0.388150 1.809458 11 6 0 -1.448486 -0.824153 -1.361316 12 1 0 -2.314831 -0.204170 -1.613090 13 1 0 -0.727098 -0.718797 -2.176929 14 1 0 -1.773265 -1.871223 -1.327002 15 6 0 -2.019595 -0.459597 1.040979 16 1 0 -2.439563 -1.472362 1.066642 17 1 0 -1.687456 -0.209150 2.053231 18 1 0 -2.818941 0.237692 0.769845 19 8 0 -0.978721 2.032288 -0.468331 20 1 0 1.484196 2.016690 0.689170 21 1 0 2.979483 0.468289 -0.572061 22 1 0 1.683498 0.765748 -1.729210 23 1 0 1.122404 -1.582938 -1.562789 24 1 0 2.325368 -1.778528 -0.296508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8698554 1.3959371 1.2319815 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 575.9812066233 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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. One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 1.35D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/556638/Gau-9726.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001213 -0.000153 -0.000156 Ang= -0.14 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. SCF Done: E(RB3LYP) = -426.608269268 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0096 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 0.000034175 -0.000025296 0.000035483 2 6 -0.000005545 0.000016083 -0.000040371 3 6 0.000078492 0.000024622 0.000039351 4 6 -0.000038289 -0.000015502 -0.000004991 5 6 -0.000073323 -0.000034469 0.000005449 6 6 0.000049794 -0.000051826 -0.000072773 7 1 -0.000008302 -0.000003396 -0.000025870 8 6 -0.000062558 0.000008585 0.000042665 9 1 -0.000023051 0.000002996 0.000008454 10 1 -0.000009661 -0.000001051 0.000000060 11 6 0.000062775 0.000058945 0.000002448 12 1 0.000009347 -0.000002599 0.000016346 13 1 -0.000032115 0.000040853 0.000008783 14 1 0.000008605 0.000000762 -0.000022263 15 6 -0.000033495 0.000018426 -0.000025338 16 1 -0.000014682 -0.000000528 -0.000017426 17 1 0.000009901 -0.000010906 0.000008744 18 1 0.000012246 -0.000001105 0.000021975 19 8 -0.000001149 0.000005223 -0.000003987 20 1 -0.000002126 0.000009332 0.000029214 21 1 -0.000000530 0.000007760 0.000015852 22 1 0.000021448 -0.000015107 0.000008131 23 1 0.000004860 -0.000044905 -0.000010875 24 1 0.000013181 0.000013106 -0.000019061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078492 RMS 0.000028615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103330 RMS 0.000019491 Search for a local minimum. Step number 7 out of a maximum of 144 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 2 3 4 5 6 7 DE= -1.63D-06 DEPred=-2.21D-06 R= 7.39D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 9.0496D-01 7.5483D-02 Trust test= 7.39D-01 RLast= 2.52D-02 DXMaxT set to 5.38D-01 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00203 0.00286 0.00362 0.00762 0.01567 Eigenvalues --- 0.02047 0.02321 0.02793 0.03748 0.03869 Eigenvalues --- 0.04074 0.04531 0.04636 0.05031 0.05291 Eigenvalues --- 0.05301 0.05456 0.05552 0.05598 0.05639 Eigenvalues --- 0.05738 0.05957 0.06361 0.06820 0.06850 Eigenvalues --- 0.07030 0.07364 0.07742 0.08898 0.10020 Eigenvalues --- 0.11161 0.12454 0.13488 0.15498 0.15776 Eigenvalues --- 0.16003 0.16034 0.16078 0.16428 0.17164 Eigenvalues --- 0.22709 0.23731 0.24692 0.25269 0.26013 Eigenvalues --- 0.26660 0.27530 0.28488 0.28940 0.29270 Eigenvalues --- 0.30190 0.31869 0.31958 0.31971 0.31987 Eigenvalues --- 0.32063 0.32126 0.32184 0.32190 0.32201 Eigenvalues --- 0.32268 0.32335 0.32722 0.32919 0.33328 Eigenvalues --- 1.01098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-5.29266140D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99194 0.12549 -0.03172 -0.02989 -0.05006 RFO-DIIS coefs: -0.00577 Iteration 1 RMS(Cart)= 0.00074154 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95354 0.00001 0.00006 0.00000 0.00006 2.95360 R2 2.92576 -0.00005 -0.00011 0.00003 -0.00008 2.92568 R3 2.06491 0.00003 0.00012 -0.00007 0.00005 2.06496 R4 2.07029 0.00001 0.00005 -0.00000 0.00005 2.07034 R5 2.95040 -0.00002 0.00019 -0.00013 0.00006 2.95047 R6 2.06960 0.00001 0.00012 -0.00010 0.00002 2.06962 R7 2.06904 0.00000 0.00006 -0.00006 0.00000 2.06904 R8 2.88413 -0.00000 -0.00030 0.00022 -0.00007 2.88406 R9 2.91943 -0.00001 -0.00023 0.00012 -0.00011 2.91932 R10 2.06236 0.00003 0.00017 -0.00011 0.00006 2.06242 R11 2.93322 0.00002 0.00012 -0.00010 0.00002 2.93324 R12 2.29176 -0.00001 -0.00001 0.00001 0.00000 2.29176 R13 2.95413 -0.00007 -0.00012 -0.00014 -0.00026 2.95387 R14 2.90672 -0.00010 -0.00016 -0.00020 -0.00036 2.90636 R15 2.91906 -0.00002 0.00027 -0.00036 -0.00009 2.91898 R16 2.06857 0.00002 0.00019 -0.00014 0.00004 2.06861 R17 2.93098 0.00004 -0.00004 0.00015 0.00011 2.93109 R18 2.06747 -0.00002 0.00009 -0.00014 -0.00005 2.06742 R19 2.07078 0.00000 0.00008 -0.00007 0.00001 2.07079 R20 2.06865 0.00001 0.00008 -0.00005 0.00003 2.06868 R21 2.06726 0.00003 0.00009 -0.00003 0.00006 2.06733 R22 2.07269 0.00002 0.00006 0.00000 0.00006 2.07275 R23 2.07244 0.00002 0.00007 -0.00002 0.00005 2.07249 R24 2.06810 -0.00000 0.00006 -0.00006 -0.00001 2.06809 R25 2.06895 0.00002 0.00009 -0.00005 0.00003 2.06899 A1 1.79958 0.00002 0.00001 0.00007 0.00008 1.79966 A2 1.97175 0.00001 0.00001 -0.00002 -0.00000 1.97174 A3 1.93309 -0.00000 0.00011 0.00001 0.00012 1.93321 A4 1.98116 -0.00002 -0.00010 -0.00011 -0.00021 1.98096 A5 1.91374 -0.00001 0.00003 -0.00006 -0.00004 1.91370 A6 1.86515 0.00001 -0.00005 0.00009 0.00005 1.86519 A7 1.80415 0.00000 0.00005 -0.00001 0.00004 1.80419 A8 1.94802 0.00001 0.00004 0.00011 0.00015 1.94816 A9 1.97318 0.00000 0.00013 -0.00010 0.00003 1.97321 A10 1.91292 -0.00001 -0.00026 0.00019 -0.00006 1.91286 A11 1.95529 -0.00002 -0.00011 -0.00014 -0.00025 1.95504 A12 1.87085 0.00000 0.00013 -0.00003 0.00009 1.87095 A13 1.84641 -0.00005 -0.00023 -0.00016 -0.00039 1.84602 A14 1.76731 -0.00001 -0.00017 -0.00013 -0.00029 1.76702 A15 2.00347 0.00001 -0.00019 0.00019 -0.00000 2.00347 A16 1.75924 0.00001 0.00014 0.00015 0.00029 1.75953 A17 1.98061 0.00002 0.00031 -0.00010 0.00021 1.98082 A18 2.07401 0.00001 0.00010 0.00003 0.00013 2.07414 A19 1.86492 -0.00000 0.00001 0.00002 0.00002 1.86494 A20 2.22659 0.00000 0.00004 -0.00000 0.00002 2.22661 A21 2.19156 -0.00000 -0.00000 -0.00001 -0.00003 2.19153 A22 1.75197 0.00002 0.00007 0.00007 0.00013 1.75210 A23 1.92669 0.00001 -0.00018 0.00022 0.00004 1.92673 A24 1.91079 -0.00001 -0.00013 0.00021 0.00008 1.91087 A25 2.03208 -0.00004 0.00043 -0.00046 -0.00002 2.03206 A26 1.95028 0.00001 0.00003 -0.00006 -0.00004 1.95024 A27 1.88708 0.00001 -0.00022 0.00007 -0.00016 1.88692 A28 1.93520 -0.00004 -0.00028 -0.00002 -0.00030 1.93491 A29 1.98570 0.00001 0.00014 -0.00012 0.00002 1.98571 A30 1.74697 -0.00002 0.00005 -0.00035 -0.00030 1.74667 A31 1.97246 0.00001 0.00015 0.00002 0.00017 1.97262 A32 1.78207 0.00002 -0.00006 0.00027 0.00021 1.78228 A33 2.02013 0.00002 -0.00004 0.00021 0.00016 2.02029 A34 1.65386 0.00002 0.00021 -0.00001 0.00020 1.65406 A35 1.98229 -0.00002 0.00000 -0.00002 -0.00002 1.98226 A36 1.96660 0.00000 -0.00006 0.00002 -0.00004 1.96656 A37 1.99817 -0.00001 0.00005 -0.00006 -0.00001 1.99817 A38 1.96652 0.00000 -0.00014 0.00007 -0.00008 1.96645 A39 1.89060 0.00000 -0.00004 0.00000 -0.00003 1.89057 A40 1.91069 -0.00000 -0.00040 0.00033 -0.00008 1.91062 A41 1.97022 -0.00005 0.00014 -0.00034 -0.00021 1.97002 A42 1.93289 -0.00000 0.00012 -0.00005 0.00007 1.93296 A43 1.87116 0.00003 0.00001 0.00010 0.00011 1.87126 A44 1.88969 0.00001 0.00010 0.00001 0.00011 1.88980 A45 1.88655 0.00002 0.00004 -0.00003 0.00001 1.88656 A46 1.92061 -0.00002 -0.00001 -0.00011 -0.00013 1.92048 A47 1.97037 0.00002 0.00010 -0.00005 0.00005 1.97042 A48 1.91778 -0.00000 -0.00011 0.00010 -0.00001 1.91777 A49 1.88169 0.00001 -0.00003 0.00013 0.00010 1.88179 A50 1.89058 0.00001 -0.00008 0.00020 0.00013 1.89070 A51 1.88062 -0.00001 0.00013 -0.00027 -0.00014 1.88048 D1 0.07729 -0.00000 -0.00030 0.00029 -0.00000 0.07728 D2 2.13182 -0.00000 -0.00055 0.00056 0.00001 2.13183 D3 -2.04056 0.00001 -0.00026 0.00053 0.00026 -2.04029 D4 2.22283 -0.00001 -0.00041 0.00020 -0.00021 2.22262 D5 -2.00583 -0.00001 -0.00066 0.00047 -0.00019 -2.00602 D6 0.10498 0.00000 -0.00037 0.00044 0.00006 0.10504 D7 -1.96867 0.00000 -0.00038 0.00032 -0.00006 -1.96873 D8 0.08586 0.00001 -0.00064 0.00059 -0.00005 0.08581 D9 2.19667 0.00002 -0.00035 0.00055 0.00020 2.19687 D10 1.18998 0.00002 0.00023 -0.00022 0.00001 1.18999 D11 -2.84699 0.00000 0.00031 -0.00031 -0.00001 -2.84700 D12 -0.68119 0.00002 0.00036 -0.00035 0.00000 -0.68119 D13 -0.94927 0.00001 0.00026 -0.00019 0.00007 -0.94920 D14 1.29694 -0.00000 0.00034 -0.00028 0.00006 1.29700 D15 -2.82045 0.00001 0.00039 -0.00032 0.00007 -2.82038 D16 -3.03364 0.00002 0.00037 -0.00019 0.00018 -3.03346 D17 -0.78742 0.00000 0.00045 -0.00028 0.00016 -0.78726 D18 1.37837 0.00002 0.00050 -0.00033 0.00017 1.37854 D19 -1.27137 0.00001 0.00013 -0.00015 -0.00002 -1.27138 D20 0.55707 0.00000 0.00016 -0.00008 0.00008 0.55716 D21 2.81403 0.00001 0.00004 -0.00002 0.00002 2.81405 D22 2.93290 -0.00000 0.00018 -0.00036 -0.00018 2.93272 D23 -1.52185 -0.00001 0.00021 -0.00029 -0.00008 -1.52192 D24 0.73511 -0.00000 0.00009 -0.00023 -0.00014 0.73497 D25 0.85851 0.00000 0.00026 -0.00035 -0.00009 0.85842 D26 2.68695 -0.00000 0.00029 -0.00029 0.00001 2.68695 D27 -1.33928 0.00001 0.00017 -0.00023 -0.00006 -1.33934 D28 1.25637 0.00000 0.00012 0.00001 0.00013 1.25651 D29 -1.86986 0.00000 0.00041 -0.00025 0.00017 -1.86969 D30 -0.57797 0.00002 0.00031 0.00014 0.00045 -0.57751 D31 2.57899 0.00003 0.00060 -0.00012 0.00049 2.57947 D32 -2.81509 -0.00001 -0.00008 0.00006 -0.00002 -2.81511 D33 0.34187 -0.00000 0.00021 -0.00020 0.00001 0.34187 D34 -0.96112 0.00000 0.00001 -0.00023 -0.00023 -0.96134 D35 -3.04415 0.00001 -0.00017 -0.00015 -0.00032 -3.04448 D36 1.08094 0.00002 -0.00007 -0.00015 -0.00022 1.08072 D37 0.93588 -0.00005 -0.00024 -0.00040 -0.00064 0.93524 D38 -1.14716 -0.00004 -0.00041 -0.00032 -0.00073 -1.14789 D39 2.97794 -0.00003 -0.00031 -0.00032 -0.00063 2.97730 D40 3.11074 -0.00001 0.00033 -0.00039 -0.00006 3.11068 D41 1.02771 0.00000 0.00016 -0.00031 -0.00016 1.02755 D42 -1.13038 0.00001 0.00026 -0.00031 -0.00006 -1.13044 D43 -0.03276 -0.00000 -0.00020 0.00005 -0.00015 -0.03291 D44 -2.18693 0.00002 -0.00065 0.00044 -0.00022 -2.18715 D45 2.02085 0.00001 -0.00019 0.00009 -0.00009 2.02075 D46 3.09387 -0.00001 -0.00048 0.00030 -0.00018 3.09369 D47 0.93969 0.00002 -0.00094 0.00069 -0.00025 0.93945 D48 -1.13571 0.00001 -0.00047 0.00034 -0.00012 -1.13584 D49 -1.21460 -0.00000 0.00000 0.00007 0.00007 -1.21452 D50 2.81527 0.00001 -0.00007 0.00024 0.00016 2.81544 D51 0.63340 -0.00003 -0.00006 -0.00020 -0.00027 0.63313 D52 0.86442 0.00000 0.00003 0.00017 0.00020 0.86462 D53 -1.38890 0.00001 -0.00004 0.00033 0.00029 -1.38861 D54 2.71241 -0.00002 -0.00003 -0.00011 -0.00014 2.71227 D55 3.04436 -0.00001 0.00010 -0.00018 -0.00007 3.04429 D56 0.79104 0.00000 0.00003 -0.00001 0.00002 0.79106 D57 -1.39083 -0.00003 0.00004 -0.00046 -0.00041 -1.39125 D58 -1.11672 0.00001 0.00237 0.00022 0.00259 -1.11413 D59 0.96606 0.00001 0.00219 0.00035 0.00254 0.96859 D60 3.08409 0.00000 0.00243 0.00003 0.00246 3.08655 D61 -3.09840 0.00001 0.00214 0.00026 0.00240 -3.09600 D62 -1.01563 0.00001 0.00196 0.00039 0.00235 -1.01328 D63 1.10240 -0.00000 0.00220 0.00007 0.00228 1.10468 D64 0.97306 0.00001 0.00196 0.00065 0.00261 0.97568 D65 3.05584 0.00002 0.00178 0.00078 0.00256 3.05840 D66 -1.10931 0.00000 0.00202 0.00046 0.00248 -1.10683 D67 3.08839 -0.00000 0.00016 0.00014 0.00030 3.08869 D68 -1.09168 0.00000 0.00018 0.00020 0.00037 -1.09130 D69 1.00808 -0.00001 0.00034 -0.00011 0.00023 1.00831 D70 -1.26980 0.00002 0.00018 0.00030 0.00048 -1.26932 D71 0.83331 0.00002 0.00020 0.00036 0.00056 0.83387 D72 2.93307 0.00001 0.00036 0.00006 0.00041 2.93348 D73 0.98863 -0.00002 0.00059 -0.00029 0.00030 0.98893 D74 3.09175 -0.00001 0.00061 -0.00023 0.00038 3.09212 D75 -1.09168 -0.00002 0.00077 -0.00054 0.00023 -1.09145 D76 1.01174 -0.00001 -0.00008 0.00031 0.00023 1.01197 D77 3.08199 -0.00002 0.00005 0.00026 0.00031 3.08230 D78 -1.03038 -0.00002 -0.00008 0.00027 0.00020 -1.03019 D79 -0.97977 0.00004 0.00021 0.00036 0.00057 -0.97919 D80 1.09048 0.00003 0.00035 0.00031 0.00066 1.09114 D81 -3.02189 0.00003 0.00022 0.00032 0.00054 -3.02135 D82 -3.12973 0.00001 0.00010 0.00003 0.00012 -3.12961 D83 -1.05948 -0.00001 0.00024 -0.00003 0.00021 -1.05927 D84 1.11133 -0.00000 0.00010 -0.00001 0.00009 1.11143 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003971 0.001800 NO RMS Displacement 0.000742 0.001200 YES Predicted change in Energy=-2.630551D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014649 0.005329 0.003876 2 6 0 0.011098 0.011985 1.566628 3 6 0 1.535803 0.004387 1.902687 4 6 0 2.025727 -1.403385 1.575016 5 6 0 2.038805 -1.526560 0.027763 6 6 0 1.481974 -0.121622 -0.371541 7 1 0 1.700637 0.146172 -1.410173 8 6 0 2.111468 0.796976 0.708143 9 1 0 3.204825 0.831930 0.692365 10 1 0 1.733264 1.824387 0.661249 11 6 0 1.211513 -2.743302 -0.420014 12 1 0 1.676663 -3.659631 -0.042740 13 1 0 0.185080 -2.721965 -0.042151 14 1 0 1.170401 -2.803807 -1.514424 15 6 0 3.490390 -1.726700 -0.460916 16 1 0 3.504557 -1.868806 -1.548294 17 1 0 4.139744 -0.877779 -0.225633 18 1 0 3.921799 -2.616888 0.008306 19 8 0 2.334175 -2.279323 2.354985 20 1 0 1.782680 0.326109 2.915935 21 1 0 -0.450357 0.917839 1.973982 22 1 0 -0.510674 -0.843560 2.007737 23 1 0 -0.636656 -0.792597 -0.409022 24 1 0 -0.412351 0.950405 -0.382067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562978 0.000000 3 C 2.451405 1.561319 0.000000 4 C 2.935318 2.462127 1.526177 0.000000 5 C 2.562016 2.974360 2.472276 1.552203 0.000000 6 C 1.548204 2.436765 2.278352 2.393254 1.563123 7 H 2.227460 3.425477 3.319987 3.379077 2.231602 8 C 2.375515 2.400992 1.544838 2.366518 2.422192 9 H 3.394452 3.411237 2.221563 2.676934 2.713627 10 H 2.606974 2.659017 2.211914 3.367345 3.423960 11 C 3.039429 3.602686 3.612465 2.537414 1.537979 12 H 4.036662 4.341075 4.150849 2.798146 2.164742 13 H 2.734985 3.176936 3.611072 2.782421 2.206848 14 H 3.405997 4.331922 4.438031 3.498200 2.182619 15 C 3.937163 4.386277 3.521887 2.528791 1.544656 16 H 4.278601 5.044241 4.392507 3.486921 2.179338 17 H 4.253415 4.587984 3.476848 2.826246 2.213385 18 H 4.729869 4.963156 4.019047 2.742673 2.175974 19 O 4.032904 3.356826 2.461158 1.212748 2.463708 20 H 3.437060 2.248956 1.091387 2.201882 3.440861 21 H 2.214460 1.095194 2.187306 3.417345 3.994844 22 H 2.232064 1.094888 2.217682 2.633246 3.299489 23 H 1.092731 2.229379 3.270895 3.376055 2.808482 24 H 1.095576 2.203940 3.148071 3.913403 3.508772 6 7 8 9 10 6 C 0.000000 7 H 1.094662 0.000000 8 C 1.551065 2.253795 0.000000 9 H 2.238163 2.674605 1.094029 0.000000 10 H 2.217375 2.666132 1.095815 1.775227 0.000000 11 C 2.636040 3.093335 3.823118 4.241812 4.722832 12 H 3.558584 4.044080 4.540289 4.801018 5.529309 13 H 2.924417 3.520598 4.081281 4.721074 4.853964 14 H 2.932128 2.999066 4.334864 4.714592 5.144953 15 C 2.572547 2.758977 3.104362 2.821026 4.117883 16 H 2.920315 2.708014 3.760133 3.521983 4.653948 17 H 2.767093 2.898423 2.791173 2.154042 3.725508 18 H 3.510468 3.818395 3.927026 3.588361 4.994091 19 O 3.579925 4.523362 3.496469 3.633488 4.479985 20 H 3.331424 4.330626 2.281263 2.687493 2.707561 21 H 3.211831 4.083473 2.860053 3.874310 2.704311 22 H 3.186346 4.189460 3.354986 4.282803 3.737142 23 H 2.222657 2.710448 3.365559 4.313828 3.689255 24 H 2.176653 2.483649 2.753500 3.775235 2.540869 11 12 13 14 15 11 C 0.000000 12 H 1.094696 0.000000 13 H 1.093983 1.761828 0.000000 14 H 1.096852 1.776117 1.773455 0.000000 15 C 2.495684 2.683412 3.477210 2.766295 0.000000 16 H 2.701076 2.968997 3.743697 2.514688 1.096716 17 H 3.477428 3.720070 4.367385 3.766638 1.094388 18 H 2.746833 2.475996 3.738536 3.150212 1.094860 19 O 3.029235 2.843704 3.249738 4.074528 3.093787 20 H 4.569035 4.964989 4.537990 5.458877 4.305046 21 H 4.679421 5.435495 4.209126 5.352240 5.334022 22 H 3.531137 4.113290 2.866099 4.367402 4.783586 23 H 2.687210 3.702093 2.128921 2.921016 4.231755 24 H 4.035077 5.072628 3.736144 4.228645 4.733338 16 17 18 19 20 16 H 0.000000 17 H 1.770601 0.000000 18 H 1.776716 1.768255 0.000000 19 O 4.095595 3.447317 2.853314 0.000000 20 H 5.264205 4.107864 4.657399 2.721596 0.000000 21 H 5.984409 5.397367 5.955999 4.256832 2.494769 22 H 5.460638 5.159021 5.175832 3.205489 2.729912 23 H 4.427845 4.780678 4.927647 4.321564 4.261458 24 H 4.964897 4.907983 5.626973 5.046384 4.010576 21 22 23 24 21 H 0.000000 22 H 1.762754 0.000000 23 H 2.939218 2.420577 0.000000 24 H 2.356580 2.989839 1.757582 0.000000 Stoichiometry C9H14O Framework group C1[X(C9H14O)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479993 -1.160764 -0.621323 2 6 0 1.905858 0.337867 -0.746399 3 6 0 1.101570 1.038195 0.393943 4 6 0 -0.348431 1.071069 -0.081066 5 6 0 -0.881413 -0.384543 -0.000704 6 6 0 0.402823 -1.128224 0.490244 7 1 0 0.189088 -2.109206 0.926450 8 6 0 1.035030 -0.086967 1.450402 9 1 0 0.417429 0.163434 2.318024 10 1 0 2.025568 -0.389403 1.808423 11 6 0 -1.448643 -0.823456 -1.361214 12 1 0 -2.313334 -0.201483 -1.613839 13 1 0 -0.726356 -0.720249 -2.176350 14 1 0 -1.775894 -1.869776 -1.326529 15 6 0 -2.019546 -0.459724 1.040912 16 1 0 -2.439318 -1.472606 1.066332 17 1 0 -1.687525 -0.209311 2.053206 18 1 0 -2.818942 0.237576 0.769885 19 8 0 -0.978352 2.032552 -0.467730 20 1 0 1.484672 2.016309 0.689999 21 1 0 2.979250 0.468244 -0.572381 22 1 0 1.682786 0.766476 -1.728903 23 1 0 1.121260 -1.582253 -1.563511 24 1 0 2.324685 -1.778883 -0.297732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8699096 1.3961286 1.2320694 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 575.9988207725 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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. One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 1.35D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/556638/Gau-9726.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000179 -0.000067 0.000091 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -426.608269587 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0096 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 -0.000024586 -0.000016560 0.000004751 2 6 -0.000011226 -0.000000822 -0.000018453 3 6 0.000016598 0.000031745 0.000003174 4 6 0.000013391 0.000002547 -0.000009190 5 6 -0.000008442 -0.000013831 -0.000005626 6 6 -0.000006421 0.000002148 -0.000001043 7 1 -0.000002356 -0.000002024 -0.000002594 8 6 0.000027141 -0.000002172 0.000011722 9 1 0.000007940 0.000001126 0.000002895 10 1 -0.000005569 -0.000005242 -0.000000342 11 6 -0.000009449 -0.000000920 0.000004049 12 1 0.000004396 -0.000001292 0.000000092 13 1 -0.000004324 0.000000499 -0.000003031 14 1 0.000003002 -0.000000476 0.000000988 15 6 0.000003666 0.000011301 -0.000005114 16 1 -0.000000520 0.000000781 0.000006872 17 1 0.000008862 0.000004003 0.000003094 18 1 0.000008531 -0.000001364 0.000004017 19 8 -0.000007491 0.000002604 -0.000003272 20 1 -0.000001217 -0.000000105 0.000002053 21 1 -0.000007571 -0.000000076 0.000001242 22 1 -0.000004435 -0.000004168 -0.000000431 23 1 -0.000008745 -0.000006333 0.000004098 24 1 0.000008825 -0.000001369 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031745 RMS 0.000008551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025471 RMS 0.000004982 Search for a local minimum. Step number 8 out of a maximum of 144 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 2 3 4 5 6 7 8 DE= -3.19D-07 DEPred=-2.63D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 7.89D-03 DXMaxT set to 5.38D-01 ITU= 0 1 1 1 -1 1 1 0 Eigenvalues --- 0.00187 0.00277 0.00368 0.00747 0.01592 Eigenvalues --- 0.02068 0.02315 0.02792 0.03778 0.03873 Eigenvalues --- 0.04115 0.04570 0.04612 0.05080 0.05275 Eigenvalues --- 0.05298 0.05469 0.05548 0.05599 0.05640 Eigenvalues --- 0.05733 0.06015 0.06363 0.06821 0.06856 Eigenvalues --- 0.07223 0.07719 0.07789 0.08853 0.10047 Eigenvalues --- 0.10997 0.12389 0.13488 0.15508 0.15725 Eigenvalues --- 0.15988 0.16033 0.16056 0.16388 0.17151 Eigenvalues --- 0.22718 0.23590 0.24506 0.24980 0.25833 Eigenvalues --- 0.26494 0.27411 0.28629 0.29040 0.29448 Eigenvalues --- 0.30912 0.31893 0.31956 0.31969 0.31998 Eigenvalues --- 0.32058 0.32128 0.32189 0.32198 0.32251 Eigenvalues --- 0.32273 0.32387 0.32866 0.32915 0.33806 Eigenvalues --- 1.01111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-4.51891951D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88391 0.17117 -0.02397 -0.00716 -0.00646 RFO-DIIS coefs: -0.01331 -0.00418 Iteration 1 RMS(Cart)= 0.00025352 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95360 -0.00001 -0.00002 -0.00003 -0.00005 2.95355 R2 2.92568 0.00002 0.00000 0.00006 0.00006 2.92574 R3 2.06496 0.00001 0.00001 0.00001 0.00002 2.06499 R4 2.07034 -0.00000 0.00000 -0.00001 -0.00000 2.07034 R5 2.95047 0.00003 0.00010 -0.00002 0.00008 2.95055 R6 2.06962 0.00000 0.00001 -0.00000 0.00001 2.06963 R7 2.06904 0.00000 0.00000 0.00001 0.00002 2.06905 R8 2.88406 0.00001 -0.00010 0.00011 0.00002 2.88407 R9 2.91932 -0.00001 -0.00006 0.00002 -0.00004 2.91928 R10 2.06242 0.00000 0.00001 0.00000 0.00001 2.06244 R11 2.93324 -0.00001 0.00004 -0.00003 0.00001 2.93324 R12 2.29176 -0.00001 0.00000 -0.00000 -0.00000 2.29176 R13 2.95387 -0.00001 0.00001 -0.00007 -0.00006 2.95381 R14 2.90636 0.00001 -0.00000 -0.00002 -0.00002 2.90634 R15 2.91898 0.00001 0.00010 -0.00006 0.00003 2.91901 R16 2.06861 0.00000 0.00002 -0.00001 0.00001 2.06862 R17 2.93109 0.00002 -0.00003 0.00010 0.00007 2.93116 R18 2.06742 0.00001 0.00002 -0.00000 0.00002 2.06744 R19 2.07079 -0.00000 0.00002 -0.00002 -0.00001 2.07078 R20 2.06868 0.00000 0.00001 -0.00000 0.00001 2.06869 R21 2.06733 0.00000 0.00000 0.00002 0.00002 2.06735 R22 2.07275 -0.00000 -0.00000 0.00001 0.00001 2.07276 R23 2.07249 -0.00001 0.00001 -0.00001 -0.00001 2.07248 R24 2.06809 0.00001 0.00000 0.00002 0.00002 2.06812 R25 2.06899 0.00001 0.00001 0.00001 0.00002 2.06901 A1 1.79966 -0.00000 -0.00002 0.00003 0.00001 1.79967 A2 1.97174 -0.00000 -0.00001 -0.00001 -0.00002 1.97173 A3 1.93321 -0.00000 -0.00000 -0.00000 -0.00001 1.93320 A4 1.98096 0.00001 0.00000 0.00007 0.00007 1.98103 A5 1.91370 -0.00000 0.00006 -0.00015 -0.00009 1.91362 A6 1.86519 0.00000 -0.00003 0.00006 0.00003 1.86522 A7 1.80419 0.00000 -0.00001 0.00002 0.00001 1.80420 A8 1.94816 0.00000 -0.00003 0.00006 0.00003 1.94820 A9 1.97321 -0.00000 0.00004 -0.00008 -0.00004 1.97318 A10 1.91286 -0.00000 -0.00008 0.00012 0.00004 1.91289 A11 1.95504 0.00000 0.00003 -0.00006 -0.00003 1.95501 A12 1.87095 -0.00000 0.00003 -0.00004 -0.00001 1.87094 A13 1.84602 -0.00001 -0.00005 -0.00008 -0.00013 1.84589 A14 1.76702 0.00001 0.00000 0.00004 0.00005 1.76707 A15 2.00347 0.00000 -0.00009 0.00008 -0.00001 2.00346 A16 1.75953 -0.00000 0.00006 -0.00006 -0.00000 1.75952 A17 1.98082 0.00000 0.00008 -0.00004 0.00003 1.98085 A18 2.07414 -0.00000 0.00001 0.00004 0.00004 2.07418 A19 1.86494 0.00000 -0.00002 0.00005 0.00003 1.86497 A20 2.22661 -0.00000 0.00004 -0.00005 -0.00001 2.22659 A21 2.19153 -0.00000 -0.00001 -0.00001 -0.00002 2.19151 A22 1.75210 0.00000 -0.00001 -0.00002 -0.00003 1.75207 A23 1.92673 0.00000 -0.00006 0.00012 0.00006 1.92679 A24 1.91087 -0.00001 -0.00010 0.00003 -0.00007 1.91081 A25 2.03206 -0.00001 0.00024 -0.00024 0.00000 2.03206 A26 1.95024 -0.00000 -0.00002 -0.00002 -0.00004 1.95020 A27 1.88692 0.00001 -0.00007 0.00014 0.00006 1.88698 A28 1.93491 -0.00000 0.00003 -0.00003 -0.00000 1.93491 A29 1.98571 -0.00000 0.00002 -0.00005 -0.00002 1.98569 A30 1.74667 0.00001 0.00004 0.00005 0.00009 1.74676 A31 1.97262 -0.00000 0.00002 -0.00002 0.00000 1.97262 A32 1.78228 -0.00000 -0.00004 -0.00003 -0.00007 1.78221 A33 2.02029 -0.00000 -0.00007 0.00008 0.00001 2.02030 A34 1.65406 -0.00000 0.00000 -0.00000 0.00000 1.65406 A35 1.98226 0.00000 0.00004 -0.00003 0.00000 1.98226 A36 1.96656 -0.00000 -0.00001 -0.00003 -0.00004 1.96652 A37 1.99817 0.00001 0.00001 0.00004 0.00004 1.99821 A38 1.96645 -0.00000 -0.00002 -0.00001 -0.00004 1.96641 A39 1.89057 0.00000 -0.00001 0.00004 0.00002 1.89059 A40 1.91062 -0.00000 -0.00013 0.00011 -0.00002 1.91060 A41 1.97002 0.00000 0.00008 -0.00006 0.00001 1.97003 A42 1.93296 -0.00000 0.00005 -0.00007 -0.00002 1.93294 A43 1.87126 0.00000 -0.00002 0.00006 0.00004 1.87130 A44 1.88980 0.00000 0.00002 -0.00002 -0.00000 1.88980 A45 1.88656 -0.00000 -0.00000 -0.00002 -0.00002 1.88654 A46 1.92048 -0.00000 -0.00001 -0.00002 -0.00003 1.92045 A47 1.97042 0.00001 0.00002 0.00001 0.00003 1.97046 A48 1.91777 0.00001 -0.00002 0.00005 0.00003 1.91780 A49 1.88179 -0.00000 -0.00001 0.00003 0.00001 1.88181 A50 1.89070 -0.00000 -0.00002 0.00004 0.00001 1.89071 A51 1.88048 -0.00001 0.00005 -0.00011 -0.00006 1.88042 D1 0.07728 -0.00000 0.00000 -0.00012 -0.00012 0.07716 D2 2.13183 0.00000 -0.00011 0.00006 -0.00006 2.13177 D3 -2.04029 -0.00000 -0.00006 -0.00001 -0.00007 -2.04036 D4 2.22262 0.00000 -0.00001 -0.00003 -0.00004 2.22259 D5 -2.00602 0.00000 -0.00012 0.00015 0.00003 -2.00599 D6 0.10504 0.00000 -0.00007 0.00008 0.00001 0.10506 D7 -1.96873 0.00001 -0.00006 0.00004 -0.00002 -1.96875 D8 0.08581 0.00001 -0.00017 0.00021 0.00004 0.08585 D9 2.19687 0.00000 -0.00012 0.00015 0.00003 2.19691 D10 1.18999 0.00000 -0.00001 0.00013 0.00012 1.19010 D11 -2.84700 0.00000 0.00005 0.00004 0.00010 -2.84690 D12 -0.68119 0.00001 0.00001 0.00015 0.00016 -0.68104 D13 -0.94920 0.00000 0.00000 0.00009 0.00009 -0.94911 D14 1.29700 0.00000 0.00007 -0.00000 0.00007 1.29707 D15 -2.82038 0.00001 0.00002 0.00011 0.00013 -2.82025 D16 -3.03346 0.00000 0.00000 0.00007 0.00007 -3.03339 D17 -0.78726 -0.00000 0.00007 -0.00002 0.00005 -0.78721 D18 1.37854 0.00000 0.00002 0.00009 0.00011 1.37866 D19 -1.27138 0.00000 -0.00006 0.00014 0.00009 -1.27130 D20 0.55716 0.00000 -0.00001 0.00007 0.00006 0.55722 D21 2.81405 0.00000 -0.00006 0.00021 0.00015 2.81419 D22 2.93272 0.00000 0.00002 0.00001 0.00003 2.93275 D23 -1.52192 -0.00000 0.00006 -0.00006 0.00000 -1.52192 D24 0.73497 0.00000 0.00002 0.00007 0.00009 0.73506 D25 0.85842 0.00000 0.00001 0.00002 0.00003 0.85845 D26 2.68695 -0.00000 0.00006 -0.00005 0.00001 2.68696 D27 -1.33934 0.00000 0.00001 0.00009 0.00010 -1.33925 D28 1.25651 0.00000 0.00011 0.00011 0.00022 1.25672 D29 -1.86969 0.00000 0.00027 0.00020 0.00047 -1.86922 D30 -0.57751 -0.00000 0.00010 0.00011 0.00021 -0.57731 D31 2.57947 -0.00000 0.00026 0.00020 0.00046 2.57993 D32 -2.81511 -0.00000 0.00001 0.00013 0.00013 -2.81498 D33 0.34187 0.00000 0.00017 0.00022 0.00039 0.34226 D34 -0.96134 0.00001 0.00003 0.00004 0.00007 -0.96127 D35 -3.04448 0.00000 0.00000 0.00001 0.00002 -3.04446 D36 1.08072 0.00000 -0.00000 0.00002 0.00002 1.08073 D37 0.93524 0.00000 -0.00001 -0.00005 -0.00006 0.93519 D38 -1.14789 -0.00000 -0.00003 -0.00008 -0.00011 -1.14800 D39 2.97730 -0.00000 -0.00004 -0.00007 -0.00011 2.97720 D40 3.11068 0.00000 0.00014 -0.00013 0.00001 3.11070 D41 1.02755 -0.00000 0.00012 -0.00016 -0.00004 1.02751 D42 -1.13044 -0.00000 0.00011 -0.00015 -0.00004 -1.13048 D43 -0.03291 -0.00000 -0.00013 -0.00016 -0.00028 -0.03319 D44 -2.18715 0.00000 -0.00038 0.00008 -0.00030 -2.18745 D45 2.02075 -0.00001 -0.00019 -0.00018 -0.00037 2.02038 D46 3.09369 -0.00001 -0.00029 -0.00025 -0.00053 3.09316 D47 0.93945 0.00000 -0.00054 -0.00001 -0.00055 0.93890 D48 -1.13584 -0.00001 -0.00035 -0.00027 -0.00062 -1.13646 D49 -1.21452 -0.00000 0.00006 0.00011 0.00017 -1.21435 D50 2.81544 -0.00000 -0.00001 0.00021 0.00020 2.81564 D51 0.63313 0.00000 0.00010 0.00014 0.00023 0.63336 D52 0.86462 -0.00000 0.00010 0.00012 0.00022 0.86484 D53 -1.38861 0.00000 0.00003 0.00022 0.00026 -1.38835 D54 2.71227 0.00000 0.00014 0.00015 0.00029 2.71255 D55 3.04429 0.00000 0.00018 0.00009 0.00028 3.04456 D56 0.79106 0.00001 0.00011 0.00020 0.00031 0.79137 D57 -1.39125 0.00001 0.00022 0.00012 0.00034 -1.39091 D58 -1.11413 -0.00000 0.00063 -0.00014 0.00049 -1.11364 D59 0.96859 0.00000 0.00057 -0.00003 0.00054 0.96914 D60 3.08655 0.00000 0.00066 -0.00015 0.00052 3.08707 D61 -3.09600 -0.00000 0.00053 -0.00005 0.00049 -3.09551 D62 -1.01328 0.00000 0.00047 0.00006 0.00054 -1.01274 D63 1.10468 0.00000 0.00056 -0.00005 0.00051 1.10519 D64 0.97568 -0.00000 0.00043 0.00005 0.00048 0.97616 D65 3.05840 0.00000 0.00037 0.00016 0.00053 3.05893 D66 -1.10683 0.00000 0.00046 0.00005 0.00051 -1.10632 D67 3.08869 0.00000 0.00009 0.00008 0.00018 3.08887 D68 -1.09130 0.00000 0.00008 0.00011 0.00020 -1.09111 D69 1.00831 0.00000 0.00014 0.00002 0.00016 1.00847 D70 -1.26932 -0.00000 0.00002 0.00006 0.00009 -1.26924 D71 0.83387 0.00000 0.00001 0.00009 0.00010 0.83397 D72 2.93348 -0.00000 0.00007 -0.00000 0.00007 2.93355 D73 0.98893 -0.00000 0.00027 -0.00016 0.00011 0.98904 D74 3.09212 -0.00000 0.00026 -0.00013 0.00013 3.09225 D75 -1.09145 -0.00000 0.00032 -0.00022 0.00009 -1.09135 D76 1.01197 -0.00001 0.00000 -0.00014 -0.00013 1.01183 D77 3.08230 -0.00000 0.00005 -0.00016 -0.00012 3.08218 D78 -1.03019 -0.00000 0.00001 -0.00009 -0.00008 -1.03026 D79 -0.97919 -0.00001 -0.00003 -0.00011 -0.00014 -0.97933 D80 1.09114 -0.00000 0.00002 -0.00014 -0.00012 1.09102 D81 -3.02135 0.00000 -0.00002 -0.00007 -0.00008 -3.02143 D82 -3.12961 -0.00000 0.00002 -0.00012 -0.00010 -3.12970 D83 -1.05927 0.00000 0.00007 -0.00015 -0.00008 -1.05935 D84 1.11143 0.00000 0.00003 -0.00008 -0.00004 1.11138 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001316 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-2.239463D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.563 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5482 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,24) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5613 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0952 -DE/DX = 0.0 ! ! R7 R(2,22) 1.0949 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5262 -DE/DX = 0.0 ! ! R9 R(3,8) 1.5448 -DE/DX = 0.0 ! ! R10 R(3,20) 1.0914 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5522 -DE/DX = 0.0 ! ! R12 R(4,19) 1.2127 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5631 -DE/DX = 0.0 ! ! R14 R(5,11) 1.538 -DE/DX = 0.0 ! ! R15 R(5,15) 1.5447 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0947 -DE/DX = 0.0 ! ! R17 R(6,8) 1.5511 -DE/DX = 0.0 ! ! R18 R(8,9) 1.094 -DE/DX = 0.0 ! ! R19 R(8,10) 1.0958 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0947 -DE/DX = 0.0 ! ! R21 R(11,13) 1.094 -DE/DX = 0.0 ! ! R22 R(11,14) 1.0969 -DE/DX = 0.0 ! ! R23 R(15,16) 1.0967 -DE/DX = 0.0 ! ! R24 R(15,17) 1.0944 -DE/DX = 0.0 ! ! R25 R(15,18) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.1132 -DE/DX = 0.0 ! ! A2 A(2,1,23) 112.9726 -DE/DX = 0.0 ! ! A3 A(2,1,24) 110.7646 -DE/DX = 0.0 ! ! A4 A(6,1,23) 113.5004 -DE/DX = 0.0 ! ! A5 A(6,1,24) 109.6471 -DE/DX = 0.0 ! ! A6 A(23,1,24) 106.8676 -DE/DX = 0.0 ! ! A7 A(1,2,3) 103.3722 -DE/DX = 0.0 ! ! A8 A(1,2,21) 111.6215 -DE/DX = 0.0 ! ! A9 A(1,2,22) 113.0568 -DE/DX = 0.0 ! ! A10 A(3,2,21) 109.5988 -DE/DX = 0.0 ! ! A11 A(3,2,22) 112.0156 -DE/DX = 0.0 ! ! A12 A(21,2,22) 107.1974 -DE/DX = 0.0 ! ! A13 A(2,3,4) 105.7692 -DE/DX = 0.0 ! ! A14 A(2,3,8) 101.2429 -DE/DX = 0.0 ! ! A15 A(2,3,20) 114.7901 -DE/DX = 0.0 ! ! A16 A(4,3,8) 100.8135 -DE/DX = 0.0 ! ! A17 A(4,3,20) 113.4924 -DE/DX = 0.0 ! ! A18 A(8,3,20) 118.8393 -DE/DX = 0.0 ! ! A19 A(3,4,5) 106.8531 -DE/DX = 0.0 ! ! A20 A(3,4,19) 127.5752 -DE/DX = 0.0 ! ! A21 A(5,4,19) 125.5654 -DE/DX = 0.0 ! ! A22 A(4,5,6) 100.3879 -DE/DX = 0.0 ! ! A23 A(4,5,11) 110.3935 -DE/DX = 0.0 ! ! A24 A(4,5,15) 109.4849 -DE/DX = 0.0 ! ! A25 A(6,5,11) 116.4282 -DE/DX = 0.0 ! ! A26 A(6,5,15) 111.7407 -DE/DX = 0.0 ! ! A27 A(11,5,15) 108.1124 -DE/DX = 0.0 ! ! A28 A(1,6,5) 110.862 -DE/DX = 0.0 ! ! A29 A(1,6,7) 113.773 -DE/DX = 0.0 ! ! A30 A(1,6,8) 100.0769 -DE/DX = 0.0 ! ! A31 A(5,6,7) 113.0229 -DE/DX = 0.0 ! ! A32 A(5,6,8) 102.1171 -DE/DX = 0.0 ! ! A33 A(7,6,8) 115.7542 -DE/DX = 0.0 ! ! A34 A(3,8,6) 94.7707 -DE/DX = 0.0 ! ! A35 A(3,8,9) 113.5753 -DE/DX = 0.0 ! ! A36 A(3,8,10) 112.6754 -DE/DX = 0.0 ! ! A37 A(6,8,9) 114.4866 -DE/DX = 0.0 ! ! A38 A(6,8,10) 112.669 -DE/DX = 0.0 ! ! A39 A(9,8,10) 108.3216 -DE/DX = 0.0 ! ! A40 A(5,11,12) 109.4705 -DE/DX = 0.0 ! ! A41 A(5,11,13) 112.8737 -DE/DX = 0.0 ! ! A42 A(5,11,14) 110.7505 -DE/DX = 0.0 ! ! A43 A(12,11,13) 107.2153 -DE/DX = 0.0 ! ! A44 A(12,11,14) 108.2778 -DE/DX = 0.0 ! ! A45 A(13,11,14) 108.0918 -DE/DX = 0.0 ! ! A46 A(5,15,16) 110.0355 -DE/DX = 0.0 ! ! A47 A(5,15,17) 112.8969 -DE/DX = 0.0 ! ! A48 A(5,15,18) 109.8801 -DE/DX = 0.0 ! ! A49 A(16,15,17) 107.8187 -DE/DX = 0.0 ! ! A50 A(16,15,18) 108.3292 -DE/DX = 0.0 ! ! A51 A(17,15,18) 107.7436 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 4.4281 -DE/DX = 0.0 ! ! D2 D(6,1,2,21) 122.1447 -DE/DX = 0.0 ! ! D3 D(6,1,2,22) -116.9002 -DE/DX = 0.0 ! ! D4 D(23,1,2,3) 127.3469 -DE/DX = 0.0 ! ! D5 D(23,1,2,21) -114.9365 -DE/DX = 0.0 ! ! D6 D(23,1,2,22) 6.0186 -DE/DX = 0.0 ! ! D7 D(24,1,2,3) -112.8 -DE/DX = 0.0 ! ! D8 D(24,1,2,21) 4.9166 -DE/DX = 0.0 ! ! D9 D(24,1,2,22) 125.8717 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 68.1811 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -163.1209 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -39.0294 -DE/DX = 0.0 ! ! D13 D(23,1,6,5) -54.3852 -DE/DX = 0.0 ! ! D14 D(23,1,6,7) 74.3127 -DE/DX = 0.0 ! ! D15 D(23,1,6,8) -161.5957 -DE/DX = 0.0 ! ! D16 D(24,1,6,5) -173.8047 -DE/DX = 0.0 ! ! D17 D(24,1,6,7) -45.1068 -DE/DX = 0.0 ! ! D18 D(24,1,6,8) 78.9847 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -72.8449 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) 31.9227 -DE/DX = 0.0 ! ! D21 D(1,2,3,20) 161.2329 -DE/DX = 0.0 ! ! D22 D(21,2,3,4) 168.0326 -DE/DX = 0.0 ! ! D23 D(21,2,3,8) -87.1998 -DE/DX = 0.0 ! ! D24 D(21,2,3,20) 42.1105 -DE/DX = 0.0 ! ! D25 D(22,2,3,4) 49.1836 -DE/DX = 0.0 ! ! D26 D(22,2,3,8) 153.9512 -DE/DX = 0.0 ! ! D27 D(22,2,3,20) -76.7385 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 71.9925 -DE/DX = 0.0 ! ! D29 D(2,3,4,19) -107.1255 -DE/DX = 0.0 ! ! D30 D(8,3,4,5) -33.089 -DE/DX = 0.0 ! ! D31 D(8,3,4,19) 147.793 -DE/DX = 0.0 ! ! D32 D(20,3,4,5) -161.2941 -DE/DX = 0.0 ! ! D33 D(20,3,4,19) 19.5879 -DE/DX = 0.0 ! ! D34 D(2,3,8,6) -55.0809 -DE/DX = 0.0 ! ! D35 D(2,3,8,9) -174.4356 -DE/DX = 0.0 ! ! D36 D(2,3,8,10) 61.9206 -DE/DX = 0.0 ! ! D37 D(4,3,8,6) 53.5855 -DE/DX = 0.0 ! ! D38 D(4,3,8,9) -65.7692 -DE/DX = 0.0 ! ! D39 D(4,3,8,10) 170.587 -DE/DX = 0.0 ! ! D40 D(20,3,8,6) 178.2291 -DE/DX = 0.0 ! ! D41 D(20,3,8,9) 58.8743 -DE/DX = 0.0 ! ! D42 D(20,3,8,10) -64.7694 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -1.8854 -DE/DX = 0.0 ! ! D44 D(3,4,5,11) -125.3143 -DE/DX = 0.0 ! ! D45 D(3,4,5,15) 115.7806 -DE/DX = 0.0 ! ! D46 D(19,4,5,6) 177.2553 -DE/DX = 0.0 ! ! D47 D(19,4,5,11) 53.8263 -DE/DX = 0.0 ! ! D48 D(19,4,5,15) -65.0787 -DE/DX = 0.0 ! ! D49 D(4,5,6,1) -69.587 -DE/DX = 0.0 ! ! D50 D(4,5,6,7) 161.3128 -DE/DX = 0.0 ! ! D51 D(4,5,6,8) 36.2757 -DE/DX = 0.0 ! ! D52 D(11,5,6,1) 49.5388 -DE/DX = 0.0 ! ! D53 D(11,5,6,7) -79.5614 -DE/DX = 0.0 ! ! D54 D(11,5,6,8) 155.4015 -DE/DX = 0.0 ! ! D55 D(15,5,6,1) 174.4248 -DE/DX = 0.0 ! ! D56 D(15,5,6,7) 45.3246 -DE/DX = 0.0 ! ! D57 D(15,5,6,8) -79.7125 -DE/DX = 0.0 ! ! D58 D(4,5,11,12) -63.8348 -DE/DX = 0.0 ! ! D59 D(4,5,11,13) 55.4964 -DE/DX = 0.0 ! ! D60 D(4,5,11,14) 176.8463 -DE/DX = 0.0 ! ! D61 D(6,5,11,12) -177.3877 -DE/DX = 0.0 ! ! D62 D(6,5,11,13) -58.0565 -DE/DX = 0.0 ! ! D63 D(6,5,11,14) 63.2934 -DE/DX = 0.0 ! ! D64 D(15,5,11,12) 55.9021 -DE/DX = 0.0 ! ! D65 D(15,5,11,13) 175.2332 -DE/DX = 0.0 ! ! D66 D(15,5,11,14) -63.4168 -DE/DX = 0.0 ! ! D67 D(4,5,15,16) 176.9689 -DE/DX = 0.0 ! ! D68 D(4,5,15,17) -62.5271 -DE/DX = 0.0 ! ! D69 D(4,5,15,18) 57.772 -DE/DX = 0.0 ! ! D70 D(6,5,15,16) -72.7268 -DE/DX = 0.0 ! ! D71 D(6,5,15,17) 47.7772 -DE/DX = 0.0 ! ! D72 D(6,5,15,18) 168.0763 -DE/DX = 0.0 ! ! D73 D(11,5,15,16) 56.6616 -DE/DX = 0.0 ! ! D74 D(11,5,15,17) 177.1656 -DE/DX = 0.0 ! ! D75 D(11,5,15,18) -62.5353 -DE/DX = 0.0 ! ! D76 D(1,6,8,3) 57.9814 -DE/DX = 0.0 ! ! D77 D(1,6,8,9) 176.6028 -DE/DX = 0.0 ! ! D78 D(1,6,8,10) -59.0253 -DE/DX = 0.0 ! ! D79 D(5,6,8,3) -56.1037 -DE/DX = 0.0 ! ! D80 D(5,6,8,9) 62.5176 -DE/DX = 0.0 ! ! D81 D(5,6,8,10) -173.1105 -DE/DX = 0.0 ! ! D82 D(7,6,8,3) -179.3132 -DE/DX = 0.0 ! ! D83 D(7,6,8,9) -60.6919 -DE/DX = 0.0 ! ! D84 D(7,6,8,10) 63.68 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014649 0.005329 0.003876 2 6 0 0.011098 0.011985 1.566628 3 6 0 1.535803 0.004387 1.902687 4 6 0 2.025727 -1.403385 1.575016 5 6 0 2.038805 -1.526560 0.027763 6 6 0 1.481974 -0.121622 -0.371541 7 1 0 1.700637 0.146172 -1.410173 8 6 0 2.111468 0.796976 0.708143 9 1 0 3.204825 0.831930 0.692365 10 1 0 1.733264 1.824387 0.661249 11 6 0 1.211513 -2.743302 -0.420014 12 1 0 1.676663 -3.659631 -0.042740 13 1 0 0.185080 -2.721965 -0.042151 14 1 0 1.170401 -2.803807 -1.514424 15 6 0 3.490390 -1.726700 -0.460916 16 1 0 3.504557 -1.868806 -1.548294 17 1 0 4.139744 -0.877779 -0.225633 18 1 0 3.921799 -2.616888 0.008306 19 8 0 2.334175 -2.279323 2.354985 20 1 0 1.782680 0.326109 2.915935 21 1 0 -0.450357 0.917839 1.973982 22 1 0 -0.510674 -0.843560 2.007737 23 1 0 -0.636656 -0.792597 -0.409022 24 1 0 -0.412351 0.950405 -0.382067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562978 0.000000 3 C 2.451405 1.561319 0.000000 4 C 2.935318 2.462127 1.526177 0.000000 5 C 2.562016 2.974360 2.472276 1.552203 0.000000 6 C 1.548204 2.436765 2.278352 2.393254 1.563123 7 H 2.227460 3.425477 3.319987 3.379077 2.231602 8 C 2.375515 2.400992 1.544838 2.366518 2.422192 9 H 3.394452 3.411237 2.221563 2.676934 2.713627 10 H 2.606974 2.659017 2.211914 3.367345 3.423960 11 C 3.039429 3.602686 3.612465 2.537414 1.537979 12 H 4.036662 4.341075 4.150849 2.798146 2.164742 13 H 2.734985 3.176936 3.611072 2.782421 2.206848 14 H 3.405997 4.331922 4.438031 3.498200 2.182619 15 C 3.937163 4.386277 3.521887 2.528791 1.544656 16 H 4.278601 5.044241 4.392507 3.486921 2.179338 17 H 4.253415 4.587984 3.476848 2.826246 2.213385 18 H 4.729869 4.963156 4.019047 2.742673 2.175974 19 O 4.032904 3.356826 2.461158 1.212748 2.463708 20 H 3.437060 2.248956 1.091387 2.201882 3.440861 21 H 2.214460 1.095194 2.187306 3.417345 3.994844 22 H 2.232064 1.094888 2.217682 2.633246 3.299489 23 H 1.092731 2.229379 3.270895 3.376055 2.808482 24 H 1.095576 2.203940 3.148071 3.913403 3.508772 6 7 8 9 10 6 C 0.000000 7 H 1.094662 0.000000 8 C 1.551065 2.253795 0.000000 9 H 2.238163 2.674605 1.094029 0.000000 10 H 2.217375 2.666132 1.095815 1.775227 0.000000 11 C 2.636040 3.093335 3.823118 4.241812 4.722832 12 H 3.558584 4.044080 4.540289 4.801018 5.529309 13 H 2.924417 3.520598 4.081281 4.721074 4.853964 14 H 2.932128 2.999066 4.334864 4.714592 5.144953 15 C 2.572547 2.758977 3.104362 2.821026 4.117883 16 H 2.920315 2.708014 3.760133 3.521983 4.653948 17 H 2.767093 2.898423 2.791173 2.154042 3.725508 18 H 3.510468 3.818395 3.927026 3.588361 4.994091 19 O 3.579925 4.523362 3.496469 3.633488 4.479985 20 H 3.331424 4.330626 2.281263 2.687493 2.707561 21 H 3.211831 4.083473 2.860053 3.874310 2.704311 22 H 3.186346 4.189460 3.354986 4.282803 3.737142 23 H 2.222657 2.710448 3.365559 4.313828 3.689255 24 H 2.176653 2.483649 2.753500 3.775235 2.540869 11 12 13 14 15 11 C 0.000000 12 H 1.094696 0.000000 13 H 1.093983 1.761828 0.000000 14 H 1.096852 1.776117 1.773455 0.000000 15 C 2.495684 2.683412 3.477210 2.766295 0.000000 16 H 2.701076 2.968997 3.743697 2.514688 1.096716 17 H 3.477428 3.720070 4.367385 3.766638 1.094388 18 H 2.746833 2.475996 3.738536 3.150212 1.094860 19 O 3.029235 2.843704 3.249738 4.074528 3.093787 20 H 4.569035 4.964989 4.537990 5.458877 4.305046 21 H 4.679421 5.435495 4.209126 5.352240 5.334022 22 H 3.531137 4.113290 2.866099 4.367402 4.783586 23 H 2.687210 3.702093 2.128921 2.921016 4.231755 24 H 4.035077 5.072628 3.736144 4.228645 4.733338 16 17 18 19 20 16 H 0.000000 17 H 1.770601 0.000000 18 H 1.776716 1.768255 0.000000 19 O 4.095595 3.447317 2.853314 0.000000 20 H 5.264205 4.107864 4.657399 2.721596 0.000000 21 H 5.984409 5.397367 5.955999 4.256832 2.494769 22 H 5.460638 5.159021 5.175832 3.205489 2.729912 23 H 4.427845 4.780678 4.927647 4.321564 4.261458 24 H 4.964897 4.907983 5.626973 5.046384 4.010576 21 22 23 24 21 H 0.000000 22 H 1.762754 0.000000 23 H 2.939218 2.420577 0.000000 24 H 2.356580 2.989839 1.757582 0.000000 Stoichiometry C9H14O Framework group C1[X(C9H14O)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479993 -1.160764 -0.621323 2 6 0 1.905858 0.337867 -0.746399 3 6 0 1.101570 1.038195 0.393943 4 6 0 -0.348431 1.071069 -0.081066 5 6 0 -0.881413 -0.384543 -0.000704 6 6 0 0.402823 -1.128224 0.490244 7 1 0 0.189088 -2.109206 0.926450 8 6 0 1.035030 -0.086967 1.450402 9 1 0 0.417429 0.163434 2.318024 10 1 0 2.025568 -0.389403 1.808423 11 6 0 -1.448643 -0.823456 -1.361214 12 1 0 -2.313334 -0.201483 -1.613839 13 1 0 -0.726356 -0.720249 -2.176350 14 1 0 -1.775894 -1.869776 -1.326529 15 6 0 -2.019546 -0.459724 1.040912 16 1 0 -2.439318 -1.472606 1.066332 17 1 0 -1.687525 -0.209311 2.053206 18 1 0 -2.818942 0.237576 0.769885 19 8 0 -0.978352 2.032552 -0.467730 20 1 0 1.484672 2.016309 0.689999 21 1 0 2.979250 0.468244 -0.572381 22 1 0 1.682786 0.766476 -1.728903 23 1 0 1.121260 -1.582253 -1.563511 24 1 0 2.324685 -1.778883 -0.297732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8699096 1.3961286 1.2320694 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.13346 -10.26180 -10.20007 -10.19428 -10.19362 Alpha occ. eigenvalues -- -10.19343 -10.18981 -10.18701 -10.18005 -10.17774 Alpha occ. eigenvalues -- -1.03181 -0.87775 -0.78644 -0.72521 -0.70858 Alpha occ. eigenvalues -- -0.68357 -0.64217 -0.57927 -0.56097 -0.50164 Alpha occ. eigenvalues -- -0.49589 -0.47552 -0.45109 -0.43911 -0.42384 Alpha occ. eigenvalues -- -0.40527 -0.39077 -0.38805 -0.37426 -0.37001 Alpha occ. eigenvalues -- -0.35684 -0.35360 -0.35066 -0.33782 -0.32974 Alpha occ. eigenvalues -- -0.31223 -0.30613 -0.22766 Alpha virt. eigenvalues -- -0.00916 0.07403 0.09966 0.11641 0.12654 Alpha virt. eigenvalues -- 0.13903 0.14194 0.15548 0.16207 0.16784 Alpha virt. eigenvalues -- 0.17581 0.18190 0.18496 0.19168 0.20324 Alpha virt. eigenvalues -- 0.20640 0.21944 0.23051 0.23902 0.24714 Alpha virt. eigenvalues -- 0.25708 0.27168 0.28169 0.30133 0.33332 Alpha virt. eigenvalues -- 0.35863 0.49577 0.50511 0.52357 0.53594 Alpha virt. eigenvalues -- 0.55239 0.57241 0.58356 0.59879 0.60606 Alpha virt. eigenvalues -- 0.62536 0.63473 0.64161 0.66165 0.67604 Alpha virt. eigenvalues -- 0.69294 0.70604 0.72795 0.75500 0.77562 Alpha virt. eigenvalues -- 0.78751 0.79533 0.83031 0.84054 0.84611 Alpha virt. eigenvalues -- 0.85078 0.86453 0.87729 0.88986 0.89546 Alpha virt. eigenvalues -- 0.90651 0.90985 0.92291 0.92844 0.93930 Alpha virt. eigenvalues -- 0.95165 0.95920 0.97793 0.99060 1.01168 Alpha virt. eigenvalues -- 1.02024 1.02448 1.08734 1.10881 1.15751 Alpha virt. eigenvalues -- 1.24195 1.28293 1.32123 1.33530 1.38599 Alpha virt. eigenvalues -- 1.44985 1.45973 1.52042 1.55117 1.59881 Alpha virt. eigenvalues -- 1.62626 1.64549 1.68198 1.71580 1.74234 Alpha virt. eigenvalues -- 1.76702 1.77951 1.80309 1.83433 1.84288 Alpha virt. eigenvalues -- 1.85871 1.89290 1.90236 1.94033 1.95757 Alpha virt. eigenvalues -- 1.96854 1.98616 2.00268 2.06305 2.07651 Alpha virt. eigenvalues -- 2.09422 2.10231 2.11616 2.12359 2.15269 Alpha virt. eigenvalues -- 2.18749 2.22770 2.24244 2.27138 2.27814 Alpha virt. eigenvalues -- 2.30795 2.32345 2.33445 2.39474 2.44536 Alpha virt. eigenvalues -- 2.46788 2.48688 2.52687 2.55506 2.60571 Alpha virt. eigenvalues -- 2.63581 2.66247 2.68460 2.70110 2.76226 Alpha virt. eigenvalues -- 2.78766 2.82272 2.85324 3.03969 3.05206 Alpha virt. eigenvalues -- 4.17117 4.20022 4.26272 4.30411 4.34278 Alpha virt. eigenvalues -- 4.46771 4.50904 4.66185 4.71985 4.88527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081153 0.348456 -0.062625 -0.017661 -0.026358 0.381109 2 C 0.348456 5.100833 0.364341 -0.028751 -0.006582 -0.065413 3 C -0.062625 0.364341 5.180262 0.358792 -0.168939 -0.009161 4 C -0.017661 -0.028751 0.358792 4.593244 0.296617 -0.056455 5 C -0.026358 -0.006582 -0.168939 0.296617 5.123580 0.343611 6 C 0.381109 -0.065413 -0.009161 -0.056455 0.343611 5.057874 7 H -0.037891 0.006796 0.003722 0.004995 -0.034187 0.363159 8 C -0.072997 -0.074211 0.329650 -0.058058 -0.036606 0.330623 9 H 0.005580 0.005931 -0.032479 -0.003074 -0.002434 -0.032760 10 H -0.002808 -0.006323 -0.028785 0.004403 0.003458 -0.030363 11 C -0.007685 -0.001865 0.005876 -0.036684 0.364252 -0.047596 12 H 0.000173 -0.000067 0.000430 -0.005611 -0.030088 0.005217 13 H 0.000775 0.000423 0.000089 -0.003331 -0.029241 -0.005748 14 H -0.000268 0.000053 -0.000233 0.004529 -0.030490 -0.003385 15 C 0.004234 0.000438 0.002966 -0.034127 0.366260 -0.051460 16 H 0.000048 0.000003 -0.000206 0.004348 -0.031307 -0.003978 17 H 0.000050 -0.000008 0.000652 -0.003270 -0.032114 -0.005152 18 H -0.000153 -0.000001 0.000612 -0.005218 -0.031683 0.005376 19 O -0.000124 -0.001624 -0.063196 0.562548 -0.082228 0.004359 20 H 0.005758 -0.030244 0.352405 -0.029824 0.008743 0.003798 21 H -0.027272 0.368006 -0.029558 0.003577 -0.000356 0.002027 22 H -0.030387 0.371047 -0.038368 -0.004404 0.002236 0.000705 23 H 0.370807 -0.032261 0.002917 0.000486 -0.009524 -0.031017 24 H 0.366824 -0.029819 0.000446 0.000329 0.004036 -0.031566 7 8 9 10 11 12 1 C -0.037891 -0.072997 0.005580 -0.002808 -0.007685 0.000173 2 C 0.006796 -0.074211 0.005931 -0.006323 -0.001865 -0.000067 3 C 0.003722 0.329650 -0.032479 -0.028785 0.005876 0.000430 4 C 0.004995 -0.058058 -0.003074 0.004403 -0.036684 -0.005611 5 C -0.034187 -0.036606 -0.002434 0.003458 0.364252 -0.030088 6 C 0.363159 0.330623 -0.032760 -0.030363 -0.047596 0.005217 7 H 0.611978 -0.033174 -0.000655 -0.001902 -0.000633 -0.000136 8 C -0.033174 5.193033 0.368209 0.365499 0.005247 -0.000217 9 H -0.000655 0.368209 0.572202 -0.033406 0.000027 -0.000006 10 H -0.001902 0.365499 -0.033406 0.585024 -0.000148 0.000004 11 C -0.000633 0.005247 0.000027 -0.000148 5.128254 0.366333 12 H -0.000136 -0.000217 -0.000006 0.000004 0.366333 0.550689 13 H -0.000140 0.000180 -0.000004 0.000001 0.369263 -0.027978 14 H 0.001782 -0.000019 -0.000002 -0.000001 0.367581 -0.030261 15 C -0.004727 -0.004679 0.000933 0.000329 -0.051495 -0.004559 16 H 0.003209 -0.000198 0.000128 -0.000019 -0.006173 -0.000531 17 H 0.000106 0.001781 0.005404 -0.000127 0.005441 -0.000002 18 H -0.000044 -0.000257 -0.000228 0.000008 -0.004096 0.004955 19 O -0.000062 0.002076 0.000138 -0.000059 -0.000525 0.006313 20 H -0.000141 -0.031678 -0.000728 -0.001028 -0.000136 -0.000006 21 H -0.000209 -0.001835 -0.000083 0.002814 0.000060 0.000002 22 H -0.000091 0.006440 -0.000167 -0.000008 0.000104 -0.000062 23 H 0.000708 0.006031 -0.000177 0.000039 0.003239 -0.000103 24 H -0.003300 -0.001531 -0.000076 0.002411 0.000247 -0.000002 13 14 15 16 17 18 1 C 0.000775 -0.000268 0.004234 0.000048 0.000050 -0.000153 2 C 0.000423 0.000053 0.000438 0.000003 -0.000008 -0.000001 3 C 0.000089 -0.000233 0.002966 -0.000206 0.000652 0.000612 4 C -0.003331 0.004529 -0.034127 0.004348 -0.003270 -0.005218 5 C -0.029241 -0.030490 0.366260 -0.031307 -0.032114 -0.031683 6 C -0.005748 -0.003385 -0.051460 -0.003978 -0.005152 0.005376 7 H -0.000140 0.001782 -0.004727 0.003209 0.000106 -0.000044 8 C 0.000180 -0.000019 -0.004679 -0.000198 0.001781 -0.000257 9 H -0.000004 -0.000002 0.000933 0.000128 0.005404 -0.000228 10 H 0.000001 -0.000001 0.000329 -0.000019 -0.000127 0.000008 11 C 0.369263 0.367581 -0.051495 -0.006173 0.005441 -0.004096 12 H -0.027978 -0.030261 -0.004559 -0.000531 -0.000002 0.004955 13 H 0.570814 -0.031498 0.005292 0.000012 -0.000182 -0.000060 14 H -0.031498 0.580923 -0.005739 0.004686 -0.000042 -0.000342 15 C 0.005292 -0.005739 5.137688 0.367924 0.368104 0.366169 16 H 0.000012 0.004686 0.367924 0.576424 -0.030275 -0.029467 17 H -0.000182 -0.000042 0.368104 -0.030275 0.570544 -0.027883 18 H -0.000060 -0.000342 0.366169 -0.029467 -0.027883 0.549288 19 O 0.000161 0.000044 -0.003597 0.000000 0.000017 0.006401 20 H -0.000013 0.000003 -0.000276 0.000007 -0.000034 -0.000010 21 H -0.000001 -0.000002 0.000001 -0.000000 0.000001 0.000000 22 H 0.000992 0.000008 -0.000018 0.000000 -0.000002 -0.000004 23 H 0.003117 0.000438 0.000101 -0.000007 0.000001 -0.000004 24 H -0.000035 -0.000046 -0.000140 -0.000001 -0.000003 0.000002 19 20 21 22 23 24 1 C -0.000124 0.005758 -0.027272 -0.030387 0.370807 0.366824 2 C -0.001624 -0.030244 0.368006 0.371047 -0.032261 -0.029819 3 C -0.063196 0.352405 -0.029558 -0.038368 0.002917 0.000446 4 C 0.562548 -0.029824 0.003577 -0.004404 0.000486 0.000329 5 C -0.082228 0.008743 -0.000356 0.002236 -0.009524 0.004036 6 C 0.004359 0.003798 0.002027 0.000705 -0.031017 -0.031566 7 H -0.000062 -0.000141 -0.000209 -0.000091 0.000708 -0.003300 8 C 0.002076 -0.031678 -0.001835 0.006440 0.006031 -0.001531 9 H 0.000138 -0.000728 -0.000083 -0.000167 -0.000177 -0.000076 10 H -0.000059 -0.001028 0.002814 -0.000008 0.000039 0.002411 11 C -0.000525 -0.000136 0.000060 0.000104 0.003239 0.000247 12 H 0.006313 -0.000006 0.000002 -0.000062 -0.000103 -0.000002 13 H 0.000161 -0.000013 -0.000001 0.000992 0.003117 -0.000035 14 H 0.000044 0.000003 -0.000002 0.000008 0.000438 -0.000046 15 C -0.003597 -0.000276 0.000001 -0.000018 0.000101 -0.000140 16 H 0.000000 0.000007 -0.000000 0.000000 -0.000007 -0.000001 17 H 0.000017 -0.000034 0.000001 -0.000002 0.000001 -0.000003 18 H 0.006401 -0.000010 0.000000 -0.000004 -0.000004 0.000002 19 O 8.037846 0.001797 -0.000043 0.001523 0.000001 0.000001 20 H 0.001797 0.586233 -0.004228 0.001175 -0.000093 -0.000175 21 H -0.000043 -0.004228 0.577498 -0.034648 0.003247 -0.009603 22 H 0.001523 0.001175 -0.034648 0.572364 -0.007008 0.003652 23 H 0.000001 -0.000093 0.003247 -0.007008 0.579966 -0.035962 24 H 0.000001 -0.000175 -0.009603 0.003652 -0.035962 0.594090 Mulliken charges: 1 1 C -0.278741 2 C -0.289157 3 C -0.169609 4 C 0.452598 5 C 0.039346 6 C -0.123804 7 H 0.120837 8 C -0.293309 9 H 0.147725 10 H 0.140987 11 C -0.458889 12 H 0.165513 13 H 0.147112 14 H 0.142279 15 C -0.459623 16 H 0.145375 17 H 0.146991 18 H 0.166637 19 O -0.471767 20 H 0.138695 21 H 0.150606 22 H 0.154921 23 H 0.145060 24 H 0.140216 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006535 2 C 0.016371 3 C -0.030913 4 C 0.452598 5 C 0.039346 6 C -0.002967 8 C -0.004597 11 C -0.003985 15 C -0.000620 19 O -0.471767 Electronic spatial extent (au): = 1253.3595 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4656 Y= -2.3655 Z= 0.7745 Tot= 2.8885 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.3505 YY= -66.9592 ZZ= -60.4045 XY= 3.6952 XZ= -0.7643 YZ= 1.8160 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2208 YY= -4.3878 ZZ= 2.1669 XY= 3.6952 XZ= -0.7643 YZ= 1.8160 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0920 YYY= -7.9540 ZZZ= -2.0893 XYY= 6.5113 XXY= -0.4253 XXZ= 0.8826 XZZ= -0.6503 YZZ= 2.9221 YYZ= 4.1721 XYZ= -2.1545 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -772.8630 YYYY= -500.2404 ZZZZ= -399.4930 XXXY= -6.5310 XXXZ= 6.8796 YYYX= 14.3251 YYYZ= 5.2090 ZZZX= -0.8135 ZZZY= -3.0412 XXYY= -213.7369 XXZZ= -202.0992 YYZZ= -147.8904 XXYZ= -0.7377 YYXZ= -2.6742 ZZXY= -2.6227 N-N= 5.759988207725D+02 E-N=-2.141705834122D+03 KE= 4.225496918206D+02 B after Tr= -0.000518 -0.018381 -0.005028 Rot= 0.999990 0.003867 -0.000697 -0.002333 Ang= 0.52 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,6,B7,1,A6,2,D5,0 H,8,B8,6,A7,1,D6,0 H,8,B9,6,A8,1,D7,0 C,5,B10,6,A9,1,D8,0 H,11,B11,5,A10,6,D9,0 H,11,B12,5,A11,6,D10,0 H,11,B13,5,A12,6,D11,0 C,5,B14,6,A13,1,D12,0 H,15,B15,5,A14,6,D13,0 H,15,B16,5,A15,6,D14,0 H,15,B17,5,A16,6,D15,0 O,4,B18,5,A17,6,D16,0 H,3,B19,4,A18,5,D17,0 H,2,B20,1,A19,6,D18,0 H,2,B21,1,A20,6,D19,0 H,1,B22,2,A21,3,D20,0 H,1,B23,2,A22,3,D21,0 Variables: B1=1.56297847 B2=1.5613192 B3=1.52617652 B4=1.55220305 B5=1.54820381 B6=1.09466158 B7=1.55106528 B8=1.09402939 B9=1.09581535 B10=1.5379792 B11=1.09469592 B12=1.09398294 B13=1.09685159 B14=1.5446558 B15=1.09671619 B16=1.09438794 B17=1.09485984 B18=1.21274846 B19=1.09138665 B20=1.09519362 B21=1.0948879 B22=1.09273125 B23=1.09557638 A1=103.37218863 A2=105.76918483 A3=106.85311972 A4=103.11316047 A5=113.77296344 A6=100.07692829 A7=114.48655697 A8=112.66901288 A9=116.42822662 A10=109.470457 A11=112.87372819 A12=110.75054538 A13=111.74066282 A14=110.03546079 A15=112.89694408 A16=109.88008122 A17=125.56538357 A18=113.49240539 A19=111.62154864 A20=113.0568438 A21=112.97255823 A22=110.76456698 D1=-72.84492155 D2=71.99248258 D3=4.42807585 D4=-163.12090307 D5=-39.02938314 D6=176.60275771 D7=-59.02533156 D8=49.53881949 D9=-177.38767865 D10=-58.05652857 D11=63.2934459 D12=174.42477592 D13=-72.72681706 D14=47.77718294 D15=168.0762695 D16=177.25527101 D17=-161.29410183 D18=122.14467395 D19=-116.90022581 D20=127.34688485 D21=-112.80004582 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C9H14O1\BESSELMAN\01-Jan-202 1\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H14O (1S,4S)-3,3- dimethylbicyclo[2.2.1]heptan-2-one\\0,1\C,-0.0146491949,0.0053286403,0 .0038759462\C,0.0110983528,0.0119847783,1.5666281502\C,1.5358029644,0. 0043865103,1.9026872857\C,2.0257272701,-1.4033848518,1.5750155767\C,2. 0388050177,-1.5265596473,0.0277627715\C,1.481973898,-0.1216220269,-0.3 715409809\H,1.7006374706,0.1461722487,-1.4101729811\C,2.1114683432,0.7 969757026,0.7081434373\H,3.2048253496,0.8319299681,0.6923648856\H,1.73 32643633,1.824386979,0.6612489328\C,1.2115125304,-2.7433023586,-0.4200 143298\H,1.6766631494,-3.6596308133,-0.0427395861\H,0.1850803456,-2.72 19650307,-0.0421514405\H,1.1704009166,-2.8038065484,-1.514423985\C,3.4 903900167,-1.7266995972,-0.460915573\H,3.5045570348,-1.8688060257,-1.5 482938216\H,4.1397443188,-0.8777790552,-0.2256330348\H,3.921799127,-2. 6168879323,0.0083061043\O,2.3341745797,-2.2793229229,2.354984539\H,1.7 826797865,0.3261089721,2.9159351879\H,-0.450356526,0.9178387912,1.9739 817567\H,-0.5106737022,-0.8435595926,2.0077372735\H,-0.6366556315,-0.7 925969554,-0.4090215155\H,-0.4123507003,0.9504051056,-0.382066512\\Ver sion=ES64L-G16RevC.01\State=1-A\HF=-426.6082696\RMSD=6.276e-09\RMSF=8. 551e-06\Dipole=-0.3328848,0.7789247,-0.7575584\Quadrupole=1.5585281,0. 0287174,-1.5872455,0.8687471,-1.6971885,3.4008026\PG=C01 [X(C9H14O1)]\ \@ The archive entry for this job was punched. IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 0 hours 39 minutes 20.4 seconds. Elapsed time: 0 days 0 hours 3 minutes 18.6 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 1 07:57:12 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556638/Gau-9726.chk" ----------------------------------------------------- C9H14O (1S,4S)-3,3-dimethylbicyclo[2.2.1]heptan-2-one ----------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0146491949,0.0053286403,0.0038759462 C,0,0.0110983528,0.0119847783,1.5666281502 C,0,1.5358029644,0.0043865103,1.9026872857 C,0,2.0257272701,-1.4033848518,1.5750155767 C,0,2.0388050177,-1.5265596473,0.0277627715 C,0,1.481973898,-0.1216220269,-0.3715409809 H,0,1.7006374706,0.1461722487,-1.4101729811 C,0,2.1114683432,0.7969757026,0.7081434373 H,0,3.2048253496,0.8319299681,0.6923648856 H,0,1.7332643633,1.824386979,0.6612489328 C,0,1.2115125304,-2.7433023586,-0.4200143298 H,0,1.6766631494,-3.6596308133,-0.0427395861 H,0,0.1850803456,-2.7219650307,-0.0421514405 H,0,1.1704009166,-2.8038065484,-1.514423985 C,0,3.4903900167,-1.7266995972,-0.460915573 H,0,3.5045570348,-1.8688060257,-1.5482938216 H,0,4.1397443188,-0.8777790552,-0.2256330348 H,0,3.921799127,-2.6168879323,0.0083061043 O,0,2.3341745797,-2.2793229229,2.354984539 H,0,1.7826797865,0.3261089721,2.9159351879 H,0,-0.450356526,0.9178387912,1.9739817567 H,0,-0.5106737022,-0.8435595926,2.0077372735 H,0,-0.6366556315,-0.7925969554,-0.4090215155 H,0,-0.4123507003,0.9504051056,-0.382066512 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.563 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5482 calculate D2E/DX2 analytically ! ! R3 R(1,23) 1.0927 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.0956 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5613 calculate D2E/DX2 analytically ! ! R6 R(2,21) 1.0952 calculate D2E/DX2 analytically ! ! R7 R(2,22) 1.0949 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5262 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.5448 calculate D2E/DX2 analytically ! ! R10 R(3,20) 1.0914 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5522 calculate D2E/DX2 analytically ! ! R12 R(4,19) 1.2127 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5631 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.538 calculate D2E/DX2 analytically ! ! R15 R(5,15) 1.5447 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0947 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.5511 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.094 calculate D2E/DX2 analytically ! ! R19 R(8,10) 1.0958 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.0947 calculate D2E/DX2 analytically ! ! R21 R(11,13) 1.094 calculate D2E/DX2 analytically ! ! R22 R(11,14) 1.0969 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.0967 calculate D2E/DX2 analytically ! ! R24 R(15,17) 1.0944 calculate D2E/DX2 analytically ! ! R25 R(15,18) 1.0949 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.1132 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 112.9726 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 110.7646 calculate D2E/DX2 analytically ! ! A4 A(6,1,23) 113.5004 calculate D2E/DX2 analytically ! ! A5 A(6,1,24) 109.6471 calculate D2E/DX2 analytically ! ! A6 A(23,1,24) 106.8676 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 103.3722 calculate D2E/DX2 analytically ! ! A8 A(1,2,21) 111.6215 calculate D2E/DX2 analytically ! ! A9 A(1,2,22) 113.0568 calculate D2E/DX2 analytically ! ! A10 A(3,2,21) 109.5988 calculate D2E/DX2 analytically ! ! A11 A(3,2,22) 112.0156 calculate D2E/DX2 analytically ! ! A12 A(21,2,22) 107.1974 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 105.7692 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 101.2429 calculate D2E/DX2 analytically ! ! A15 A(2,3,20) 114.7901 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 100.8135 calculate D2E/DX2 analytically ! ! A17 A(4,3,20) 113.4924 calculate D2E/DX2 analytically ! ! A18 A(8,3,20) 118.8393 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 106.8531 calculate D2E/DX2 analytically ! ! A20 A(3,4,19) 127.5752 calculate D2E/DX2 analytically ! ! A21 A(5,4,19) 125.5654 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 100.3879 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 110.3935 calculate D2E/DX2 analytically ! ! A24 A(4,5,15) 109.4849 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 116.4282 calculate D2E/DX2 analytically ! ! A26 A(6,5,15) 111.7407 calculate D2E/DX2 analytically ! ! A27 A(11,5,15) 108.1124 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 110.862 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 113.773 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 100.0769 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 113.0229 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 102.1171 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 115.7542 calculate D2E/DX2 analytically ! ! A34 A(3,8,6) 94.7707 calculate D2E/DX2 analytically ! ! A35 A(3,8,9) 113.5753 calculate D2E/DX2 analytically ! ! A36 A(3,8,10) 112.6754 calculate D2E/DX2 analytically ! ! A37 A(6,8,9) 114.4866 calculate D2E/DX2 analytically ! ! A38 A(6,8,10) 112.669 calculate D2E/DX2 analytically ! ! A39 A(9,8,10) 108.3216 calculate D2E/DX2 analytically ! ! A40 A(5,11,12) 109.4705 calculate D2E/DX2 analytically ! ! A41 A(5,11,13) 112.8737 calculate D2E/DX2 analytically ! ! A42 A(5,11,14) 110.7505 calculate D2E/DX2 analytically ! ! A43 A(12,11,13) 107.2153 calculate D2E/DX2 analytically ! ! A44 A(12,11,14) 108.2778 calculate D2E/DX2 analytically ! ! A45 A(13,11,14) 108.0918 calculate D2E/DX2 analytically ! ! A46 A(5,15,16) 110.0355 calculate D2E/DX2 analytically ! ! A47 A(5,15,17) 112.8969 calculate D2E/DX2 analytically ! ! A48 A(5,15,18) 109.8801 calculate D2E/DX2 analytically ! ! A49 A(16,15,17) 107.8187 calculate D2E/DX2 analytically ! ! A50 A(16,15,18) 108.3292 calculate D2E/DX2 analytically ! ! A51 A(17,15,18) 107.7436 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 4.4281 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,21) 122.1447 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,22) -116.9002 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,3) 127.3469 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,21) -114.9365 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,22) 6.0186 calculate D2E/DX2 analytically ! ! D7 D(24,1,2,3) -112.8 calculate D2E/DX2 analytically ! ! D8 D(24,1,2,21) 4.9166 calculate D2E/DX2 analytically ! ! D9 D(24,1,2,22) 125.8717 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 68.1811 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) -163.1209 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -39.0294 calculate D2E/DX2 analytically ! ! D13 D(23,1,6,5) -54.3852 calculate D2E/DX2 analytically ! ! D14 D(23,1,6,7) 74.3127 calculate D2E/DX2 analytically ! ! D15 D(23,1,6,8) -161.5957 calculate D2E/DX2 analytically ! ! D16 D(24,1,6,5) -173.8047 calculate D2E/DX2 analytically ! ! D17 D(24,1,6,7) -45.1068 calculate D2E/DX2 analytically ! ! D18 D(24,1,6,8) 78.9847 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -72.8449 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,8) 31.9227 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,20) 161.2329 calculate D2E/DX2 analytically ! ! D22 D(21,2,3,4) 168.0326 calculate D2E/DX2 analytically ! ! D23 D(21,2,3,8) -87.1998 calculate D2E/DX2 analytically ! ! D24 D(21,2,3,20) 42.1105 calculate D2E/DX2 analytically ! ! D25 D(22,2,3,4) 49.1836 calculate D2E/DX2 analytically ! ! D26 D(22,2,3,8) 153.9512 calculate D2E/DX2 analytically ! ! D27 D(22,2,3,20) -76.7385 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 71.9925 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,19) -107.1255 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,5) -33.089 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,19) 147.793 calculate D2E/DX2 analytically ! ! D32 D(20,3,4,5) -161.2941 calculate D2E/DX2 analytically ! ! D33 D(20,3,4,19) 19.5879 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,6) -55.0809 calculate D2E/DX2 analytically ! ! D35 D(2,3,8,9) -174.4356 calculate D2E/DX2 analytically ! ! D36 D(2,3,8,10) 61.9206 calculate D2E/DX2 analytically ! ! D37 D(4,3,8,6) 53.5855 calculate D2E/DX2 analytically ! ! D38 D(4,3,8,9) -65.7692 calculate D2E/DX2 analytically ! ! D39 D(4,3,8,10) 170.587 calculate D2E/DX2 analytically ! ! D40 D(20,3,8,6) 178.2291 calculate D2E/DX2 analytically ! ! D41 D(20,3,8,9) 58.8743 calculate D2E/DX2 analytically ! ! D42 D(20,3,8,10) -64.7694 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) -1.8854 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,11) -125.3143 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,15) 115.7806 calculate D2E/DX2 analytically ! ! D46 D(19,4,5,6) 177.2553 calculate D2E/DX2 analytically ! ! D47 D(19,4,5,11) 53.8263 calculate D2E/DX2 analytically ! ! D48 D(19,4,5,15) -65.0787 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,1) -69.587 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,7) 161.3128 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,8) 36.2757 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,1) 49.5388 calculate D2E/DX2 analytically ! ! D53 D(11,5,6,7) -79.5614 calculate D2E/DX2 analytically ! ! D54 D(11,5,6,8) 155.4015 calculate D2E/DX2 analytically ! ! D55 D(15,5,6,1) 174.4248 calculate D2E/DX2 analytically ! ! D56 D(15,5,6,7) 45.3246 calculate D2E/DX2 analytically ! ! D57 D(15,5,6,8) -79.7125 calculate D2E/DX2 analytically ! ! D58 D(4,5,11,12) -63.8348 calculate D2E/DX2 analytically ! ! D59 D(4,5,11,13) 55.4964 calculate D2E/DX2 analytically ! ! D60 D(4,5,11,14) 176.8463 calculate D2E/DX2 analytically ! ! D61 D(6,5,11,12) -177.3877 calculate D2E/DX2 analytically ! ! D62 D(6,5,11,13) -58.0565 calculate D2E/DX2 analytically ! ! D63 D(6,5,11,14) 63.2934 calculate D2E/DX2 analytically ! ! D64 D(15,5,11,12) 55.9021 calculate D2E/DX2 analytically ! ! D65 D(15,5,11,13) 175.2332 calculate D2E/DX2 analytically ! ! D66 D(15,5,11,14) -63.4168 calculate D2E/DX2 analytically ! ! D67 D(4,5,15,16) 176.9689 calculate D2E/DX2 analytically ! ! D68 D(4,5,15,17) -62.5271 calculate D2E/DX2 analytically ! ! D69 D(4,5,15,18) 57.772 calculate D2E/DX2 analytically ! ! D70 D(6,5,15,16) -72.7268 calculate D2E/DX2 analytically ! ! D71 D(6,5,15,17) 47.7772 calculate D2E/DX2 analytically ! ! D72 D(6,5,15,18) 168.0763 calculate D2E/DX2 analytically ! ! D73 D(11,5,15,16) 56.6616 calculate D2E/DX2 analytically ! ! D74 D(11,5,15,17) 177.1656 calculate D2E/DX2 analytically ! ! D75 D(11,5,15,18) -62.5353 calculate D2E/DX2 analytically ! ! D76 D(1,6,8,3) 57.9814 calculate D2E/DX2 analytically ! ! D77 D(1,6,8,9) 176.6028 calculate D2E/DX2 analytically ! ! D78 D(1,6,8,10) -59.0253 calculate D2E/DX2 analytically ! ! D79 D(5,6,8,3) -56.1037 calculate D2E/DX2 analytically ! ! D80 D(5,6,8,9) 62.5176 calculate D2E/DX2 analytically ! ! D81 D(5,6,8,10) -173.1105 calculate D2E/DX2 analytically ! ! D82 D(7,6,8,3) -179.3132 calculate D2E/DX2 analytically ! ! D83 D(7,6,8,9) -60.6919 calculate D2E/DX2 analytically ! ! D84 D(7,6,8,10) 63.68 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 -0.014649 0.005329 0.003876 2 6 0 0.011098 0.011985 1.566628 3 6 0 1.535803 0.004387 1.902687 4 6 0 2.025727 -1.403385 1.575016 5 6 0 2.038805 -1.526560 0.027763 6 6 0 1.481974 -0.121622 -0.371541 7 1 0 1.700637 0.146172 -1.410173 8 6 0 2.111468 0.796976 0.708143 9 1 0 3.204825 0.831930 0.692365 10 1 0 1.733264 1.824387 0.661249 11 6 0 1.211513 -2.743302 -0.420014 12 1 0 1.676663 -3.659631 -0.042740 13 1 0 0.185080 -2.721965 -0.042151 14 1 0 1.170401 -2.803807 -1.514424 15 6 0 3.490390 -1.726700 -0.460916 16 1 0 3.504557 -1.868806 -1.548294 17 1 0 4.139744 -0.877779 -0.225633 18 1 0 3.921799 -2.616888 0.008306 19 8 0 2.334175 -2.279323 2.354985 20 1 0 1.782680 0.326109 2.915935 21 1 0 -0.450357 0.917839 1.973982 22 1 0 -0.510674 -0.843560 2.007737 23 1 0 -0.636656 -0.792597 -0.409022 24 1 0 -0.412351 0.950405 -0.382067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562978 0.000000 3 C 2.451405 1.561319 0.000000 4 C 2.935318 2.462127 1.526177 0.000000 5 C 2.562016 2.974360 2.472276 1.552203 0.000000 6 C 1.548204 2.436765 2.278352 2.393254 1.563123 7 H 2.227460 3.425477 3.319987 3.379077 2.231602 8 C 2.375515 2.400992 1.544838 2.366518 2.422192 9 H 3.394452 3.411237 2.221563 2.676934 2.713627 10 H 2.606974 2.659017 2.211914 3.367345 3.423960 11 C 3.039429 3.602686 3.612465 2.537414 1.537979 12 H 4.036662 4.341075 4.150849 2.798146 2.164742 13 H 2.734985 3.176936 3.611072 2.782421 2.206848 14 H 3.405997 4.331922 4.438031 3.498200 2.182619 15 C 3.937163 4.386277 3.521887 2.528791 1.544656 16 H 4.278601 5.044241 4.392507 3.486921 2.179338 17 H 4.253415 4.587984 3.476848 2.826246 2.213385 18 H 4.729869 4.963156 4.019047 2.742673 2.175974 19 O 4.032904 3.356826 2.461158 1.212748 2.463708 20 H 3.437060 2.248956 1.091387 2.201882 3.440861 21 H 2.214460 1.095194 2.187306 3.417345 3.994844 22 H 2.232064 1.094888 2.217682 2.633246 3.299489 23 H 1.092731 2.229379 3.270895 3.376055 2.808482 24 H 1.095576 2.203940 3.148071 3.913403 3.508772 6 7 8 9 10 6 C 0.000000 7 H 1.094662 0.000000 8 C 1.551065 2.253795 0.000000 9 H 2.238163 2.674605 1.094029 0.000000 10 H 2.217375 2.666132 1.095815 1.775227 0.000000 11 C 2.636040 3.093335 3.823118 4.241812 4.722832 12 H 3.558584 4.044080 4.540289 4.801018 5.529309 13 H 2.924417 3.520598 4.081281 4.721074 4.853964 14 H 2.932128 2.999066 4.334864 4.714592 5.144953 15 C 2.572547 2.758977 3.104362 2.821026 4.117883 16 H 2.920315 2.708014 3.760133 3.521983 4.653948 17 H 2.767093 2.898423 2.791173 2.154042 3.725508 18 H 3.510468 3.818395 3.927026 3.588361 4.994091 19 O 3.579925 4.523362 3.496469 3.633488 4.479985 20 H 3.331424 4.330626 2.281263 2.687493 2.707561 21 H 3.211831 4.083473 2.860053 3.874310 2.704311 22 H 3.186346 4.189460 3.354986 4.282803 3.737142 23 H 2.222657 2.710448 3.365559 4.313828 3.689255 24 H 2.176653 2.483649 2.753500 3.775235 2.540869 11 12 13 14 15 11 C 0.000000 12 H 1.094696 0.000000 13 H 1.093983 1.761828 0.000000 14 H 1.096852 1.776117 1.773455 0.000000 15 C 2.495684 2.683412 3.477210 2.766295 0.000000 16 H 2.701076 2.968997 3.743697 2.514688 1.096716 17 H 3.477428 3.720070 4.367385 3.766638 1.094388 18 H 2.746833 2.475996 3.738536 3.150212 1.094860 19 O 3.029235 2.843704 3.249738 4.074528 3.093787 20 H 4.569035 4.964989 4.537990 5.458877 4.305046 21 H 4.679421 5.435495 4.209126 5.352240 5.334022 22 H 3.531137 4.113290 2.866099 4.367402 4.783586 23 H 2.687210 3.702093 2.128921 2.921016 4.231755 24 H 4.035077 5.072628 3.736144 4.228645 4.733338 16 17 18 19 20 16 H 0.000000 17 H 1.770601 0.000000 18 H 1.776716 1.768255 0.000000 19 O 4.095595 3.447317 2.853314 0.000000 20 H 5.264205 4.107864 4.657399 2.721596 0.000000 21 H 5.984409 5.397367 5.955999 4.256832 2.494769 22 H 5.460638 5.159021 5.175832 3.205489 2.729912 23 H 4.427845 4.780678 4.927647 4.321564 4.261458 24 H 4.964897 4.907983 5.626973 5.046384 4.010576 21 22 23 24 21 H 0.000000 22 H 1.762754 0.000000 23 H 2.939218 2.420577 0.000000 24 H 2.356580 2.989839 1.757582 0.000000 Stoichiometry C9H14O Framework group C1[X(C9H14O)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479993 -1.160764 -0.621323 2 6 0 1.905858 0.337867 -0.746399 3 6 0 1.101570 1.038195 0.393943 4 6 0 -0.348431 1.071069 -0.081066 5 6 0 -0.881413 -0.384543 -0.000704 6 6 0 0.402823 -1.128224 0.490244 7 1 0 0.189088 -2.109206 0.926450 8 6 0 1.035030 -0.086967 1.450402 9 1 0 0.417429 0.163434 2.318024 10 1 0 2.025568 -0.389403 1.808423 11 6 0 -1.448643 -0.823456 -1.361214 12 1 0 -2.313334 -0.201483 -1.613839 13 1 0 -0.726356 -0.720249 -2.176350 14 1 0 -1.775894 -1.869776 -1.326529 15 6 0 -2.019546 -0.459724 1.040912 16 1 0 -2.439318 -1.472606 1.066332 17 1 0 -1.687525 -0.209311 2.053206 18 1 0 -2.818942 0.237576 0.769885 19 8 0 -0.978352 2.032552 -0.467730 20 1 0 1.484672 2.016309 0.689999 21 1 0 2.979250 0.468244 -0.572381 22 1 0 1.682786 0.766476 -1.728903 23 1 0 1.121260 -1.582253 -1.563511 24 1 0 2.324685 -1.778883 -0.297732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8699096 1.3961286 1.2320694 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 575.9988207725 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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. One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 1.35D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/556638/Gau-9726.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. SCF Done: E(RB3LYP) = -426.608269587 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 178 NBasis= 178 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 178 NOA= 38 NOB= 38 NVA= 140 NVB= 140 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=138963486. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.09D-15 1.33D-09 XBig12= 6.27D+01 1.73D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.09D-15 1.33D-09 XBig12= 5.49D+00 4.20D-01. 72 vectors produced by pass 2 Test12= 7.09D-15 1.33D-09 XBig12= 3.89D-02 2.68D-02. 72 vectors produced by pass 3 Test12= 7.09D-15 1.33D-09 XBig12= 1.40D-04 1.86D-03. 72 vectors produced by pass 4 Test12= 7.09D-15 1.33D-09 XBig12= 1.80D-07 5.51D-05. 36 vectors produced by pass 5 Test12= 7.09D-15 1.33D-09 XBig12= 9.71D-11 1.04D-06. 3 vectors produced by pass 6 Test12= 7.09D-15 1.33D-09 XBig12= 5.61D-14 2.94D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 399 with 75 vectors. Isotropic polarizability for W= 0.000000 88.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.13346 -10.26180 -10.20007 -10.19428 -10.19362 Alpha occ. eigenvalues -- -10.19343 -10.18981 -10.18701 -10.18005 -10.17774 Alpha occ. eigenvalues -- -1.03181 -0.87775 -0.78644 -0.72521 -0.70858 Alpha occ. eigenvalues -- -0.68357 -0.64217 -0.57927 -0.56097 -0.50164 Alpha occ. eigenvalues -- -0.49589 -0.47552 -0.45109 -0.43911 -0.42384 Alpha occ. eigenvalues -- -0.40527 -0.39077 -0.38805 -0.37426 -0.37001 Alpha occ. eigenvalues -- -0.35684 -0.35360 -0.35066 -0.33782 -0.32974 Alpha occ. eigenvalues -- -0.31223 -0.30613 -0.22766 Alpha virt. eigenvalues -- -0.00916 0.07403 0.09966 0.11641 0.12654 Alpha virt. eigenvalues -- 0.13903 0.14194 0.15548 0.16207 0.16784 Alpha virt. eigenvalues -- 0.17581 0.18190 0.18496 0.19168 0.20324 Alpha virt. eigenvalues -- 0.20640 0.21944 0.23051 0.23902 0.24714 Alpha virt. eigenvalues -- 0.25708 0.27168 0.28169 0.30133 0.33332 Alpha virt. eigenvalues -- 0.35863 0.49577 0.50511 0.52357 0.53594 Alpha virt. eigenvalues -- 0.55239 0.57241 0.58356 0.59879 0.60606 Alpha virt. eigenvalues -- 0.62536 0.63473 0.64161 0.66165 0.67604 Alpha virt. eigenvalues -- 0.69294 0.70604 0.72795 0.75500 0.77562 Alpha virt. eigenvalues -- 0.78751 0.79533 0.83031 0.84054 0.84611 Alpha virt. eigenvalues -- 0.85078 0.86453 0.87729 0.88986 0.89546 Alpha virt. eigenvalues -- 0.90651 0.90985 0.92291 0.92844 0.93930 Alpha virt. eigenvalues -- 0.95165 0.95920 0.97793 0.99060 1.01168 Alpha virt. eigenvalues -- 1.02024 1.02448 1.08734 1.10881 1.15751 Alpha virt. eigenvalues -- 1.24195 1.28293 1.32123 1.33530 1.38599 Alpha virt. eigenvalues -- 1.44985 1.45973 1.52042 1.55117 1.59881 Alpha virt. eigenvalues -- 1.62626 1.64549 1.68198 1.71580 1.74234 Alpha virt. eigenvalues -- 1.76702 1.77951 1.80309 1.83433 1.84288 Alpha virt. eigenvalues -- 1.85871 1.89290 1.90236 1.94033 1.95757 Alpha virt. eigenvalues -- 1.96854 1.98616 2.00268 2.06305 2.07651 Alpha virt. eigenvalues -- 2.09422 2.10231 2.11616 2.12359 2.15269 Alpha virt. eigenvalues -- 2.18749 2.22770 2.24244 2.27138 2.27814 Alpha virt. eigenvalues -- 2.30795 2.32345 2.33445 2.39474 2.44536 Alpha virt. eigenvalues -- 2.46788 2.48688 2.52687 2.55506 2.60571 Alpha virt. eigenvalues -- 2.63581 2.66247 2.68460 2.70110 2.76226 Alpha virt. eigenvalues -- 2.78766 2.82272 2.85324 3.03969 3.05206 Alpha virt. eigenvalues -- 4.17117 4.20022 4.26272 4.30411 4.34278 Alpha virt. eigenvalues -- 4.46771 4.50904 4.66185 4.71985 4.88527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081154 0.348456 -0.062625 -0.017661 -0.026358 0.381109 2 C 0.348456 5.100833 0.364342 -0.028751 -0.006582 -0.065413 3 C -0.062625 0.364342 5.180261 0.358792 -0.168939 -0.009161 4 C -0.017661 -0.028751 0.358792 4.593244 0.296617 -0.056455 5 C -0.026358 -0.006582 -0.168939 0.296617 5.123580 0.343611 6 C 0.381109 -0.065413 -0.009161 -0.056455 0.343611 5.057874 7 H -0.037891 0.006796 0.003722 0.004995 -0.034187 0.363159 8 C -0.072997 -0.074211 0.329650 -0.058058 -0.036606 0.330623 9 H 0.005580 0.005931 -0.032479 -0.003074 -0.002434 -0.032760 10 H -0.002808 -0.006323 -0.028785 0.004403 0.003458 -0.030364 11 C -0.007685 -0.001865 0.005876 -0.036684 0.364252 -0.047596 12 H 0.000173 -0.000067 0.000430 -0.005611 -0.030088 0.005217 13 H 0.000775 0.000423 0.000089 -0.003331 -0.029241 -0.005748 14 H -0.000268 0.000053 -0.000233 0.004529 -0.030490 -0.003385 15 C 0.004234 0.000438 0.002966 -0.034127 0.366260 -0.051460 16 H 0.000048 0.000003 -0.000206 0.004348 -0.031307 -0.003978 17 H 0.000050 -0.000008 0.000652 -0.003270 -0.032114 -0.005152 18 H -0.000153 -0.000001 0.000612 -0.005218 -0.031683 0.005376 19 O -0.000124 -0.001624 -0.063196 0.562548 -0.082228 0.004359 20 H 0.005758 -0.030244 0.352405 -0.029824 0.008743 0.003798 21 H -0.027272 0.368006 -0.029558 0.003577 -0.000356 0.002027 22 H -0.030387 0.371047 -0.038368 -0.004404 0.002236 0.000705 23 H 0.370807 -0.032261 0.002917 0.000486 -0.009524 -0.031017 24 H 0.366824 -0.029819 0.000446 0.000329 0.004036 -0.031566 7 8 9 10 11 12 1 C -0.037891 -0.072997 0.005580 -0.002808 -0.007685 0.000173 2 C 0.006796 -0.074211 0.005931 -0.006323 -0.001865 -0.000067 3 C 0.003722 0.329650 -0.032479 -0.028785 0.005876 0.000430 4 C 0.004995 -0.058058 -0.003074 0.004403 -0.036684 -0.005611 5 C -0.034187 -0.036606 -0.002434 0.003458 0.364252 -0.030088 6 C 0.363159 0.330623 -0.032760 -0.030364 -0.047596 0.005217 7 H 0.611977 -0.033174 -0.000655 -0.001902 -0.000633 -0.000136 8 C -0.033174 5.193032 0.368209 0.365499 0.005247 -0.000217 9 H -0.000655 0.368209 0.572202 -0.033406 0.000027 -0.000006 10 H -0.001902 0.365499 -0.033406 0.585024 -0.000148 0.000004 11 C -0.000633 0.005247 0.000027 -0.000148 5.128255 0.366333 12 H -0.000136 -0.000217 -0.000006 0.000004 0.366333 0.550689 13 H -0.000140 0.000180 -0.000004 0.000001 0.369263 -0.027978 14 H 0.001782 -0.000019 -0.000002 -0.000001 0.367581 -0.030261 15 C -0.004727 -0.004679 0.000933 0.000329 -0.051495 -0.004559 16 H 0.003209 -0.000198 0.000128 -0.000019 -0.006173 -0.000531 17 H 0.000106 0.001781 0.005404 -0.000127 0.005441 -0.000002 18 H -0.000044 -0.000257 -0.000228 0.000008 -0.004096 0.004955 19 O -0.000062 0.002076 0.000138 -0.000059 -0.000525 0.006313 20 H -0.000141 -0.031678 -0.000728 -0.001028 -0.000136 -0.000006 21 H -0.000209 -0.001835 -0.000083 0.002814 0.000060 0.000002 22 H -0.000091 0.006440 -0.000167 -0.000008 0.000104 -0.000062 23 H 0.000708 0.006031 -0.000177 0.000039 0.003239 -0.000103 24 H -0.003300 -0.001531 -0.000076 0.002411 0.000247 -0.000002 13 14 15 16 17 18 1 C 0.000775 -0.000268 0.004234 0.000048 0.000050 -0.000153 2 C 0.000423 0.000053 0.000438 0.000003 -0.000008 -0.000001 3 C 0.000089 -0.000233 0.002966 -0.000206 0.000652 0.000612 4 C -0.003331 0.004529 -0.034127 0.004348 -0.003270 -0.005218 5 C -0.029241 -0.030490 0.366260 -0.031307 -0.032114 -0.031683 6 C -0.005748 -0.003385 -0.051460 -0.003978 -0.005152 0.005376 7 H -0.000140 0.001782 -0.004727 0.003209 0.000106 -0.000044 8 C 0.000180 -0.000019 -0.004679 -0.000198 0.001781 -0.000257 9 H -0.000004 -0.000002 0.000933 0.000128 0.005404 -0.000228 10 H 0.000001 -0.000001 0.000329 -0.000019 -0.000127 0.000008 11 C 0.369263 0.367581 -0.051495 -0.006173 0.005441 -0.004096 12 H -0.027978 -0.030261 -0.004559 -0.000531 -0.000002 0.004955 13 H 0.570813 -0.031498 0.005292 0.000012 -0.000182 -0.000060 14 H -0.031498 0.580923 -0.005739 0.004686 -0.000042 -0.000342 15 C 0.005292 -0.005739 5.137689 0.367924 0.368104 0.366169 16 H 0.000012 0.004686 0.367924 0.576424 -0.030275 -0.029467 17 H -0.000182 -0.000042 0.368104 -0.030275 0.570544 -0.027882 18 H -0.000060 -0.000342 0.366169 -0.029467 -0.027882 0.549288 19 O 0.000161 0.000044 -0.003597 0.000000 0.000017 0.006401 20 H -0.000013 0.000003 -0.000276 0.000007 -0.000034 -0.000010 21 H -0.000001 -0.000002 0.000001 -0.000000 0.000001 0.000000 22 H 0.000992 0.000008 -0.000018 0.000000 -0.000002 -0.000004 23 H 0.003117 0.000438 0.000101 -0.000007 0.000001 -0.000004 24 H -0.000035 -0.000046 -0.000140 -0.000001 -0.000003 0.000002 19 20 21 22 23 24 1 C -0.000124 0.005758 -0.027272 -0.030387 0.370807 0.366824 2 C -0.001624 -0.030244 0.368006 0.371047 -0.032261 -0.029819 3 C -0.063196 0.352405 -0.029558 -0.038368 0.002917 0.000446 4 C 0.562548 -0.029824 0.003577 -0.004404 0.000486 0.000329 5 C -0.082228 0.008743 -0.000356 0.002236 -0.009524 0.004036 6 C 0.004359 0.003798 0.002027 0.000705 -0.031017 -0.031566 7 H -0.000062 -0.000141 -0.000209 -0.000091 0.000708 -0.003300 8 C 0.002076 -0.031678 -0.001835 0.006440 0.006031 -0.001531 9 H 0.000138 -0.000728 -0.000083 -0.000167 -0.000177 -0.000076 10 H -0.000059 -0.001028 0.002814 -0.000008 0.000039 0.002411 11 C -0.000525 -0.000136 0.000060 0.000104 0.003239 0.000247 12 H 0.006313 -0.000006 0.000002 -0.000062 -0.000103 -0.000002 13 H 0.000161 -0.000013 -0.000001 0.000992 0.003117 -0.000035 14 H 0.000044 0.000003 -0.000002 0.000008 0.000438 -0.000046 15 C -0.003597 -0.000276 0.000001 -0.000018 0.000101 -0.000140 16 H 0.000000 0.000007 -0.000000 0.000000 -0.000007 -0.000001 17 H 0.000017 -0.000034 0.000001 -0.000002 0.000001 -0.000003 18 H 0.006401 -0.000010 0.000000 -0.000004 -0.000004 0.000002 19 O 8.037846 0.001797 -0.000043 0.001523 0.000001 0.000001 20 H 0.001797 0.586233 -0.004228 0.001175 -0.000093 -0.000175 21 H -0.000043 -0.004228 0.577498 -0.034648 0.003247 -0.009603 22 H 0.001523 0.001175 -0.034648 0.572364 -0.007008 0.003652 23 H 0.000001 -0.000093 0.003247 -0.007008 0.579966 -0.035962 24 H 0.000001 -0.000175 -0.009603 0.003652 -0.035962 0.594090 Mulliken charges: 1 1 C -0.278741 2 C -0.289157 3 C -0.169608 4 C 0.452598 5 C 0.039345 6 C -0.123805 7 H 0.120837 8 C -0.293309 9 H 0.147725 10 H 0.140987 11 C -0.458889 12 H 0.165513 13 H 0.147113 14 H 0.142279 15 C -0.459624 16 H 0.145376 17 H 0.146991 18 H 0.166637 19 O -0.471767 20 H 0.138695 21 H 0.150606 22 H 0.154921 23 H 0.145060 24 H 0.140216 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006535 2 C 0.016371 3 C -0.030913 4 C 0.452598 5 C 0.039345 6 C -0.002968 8 C -0.004597 11 C -0.003985 15 C -0.000620 19 O -0.471767 APT charges: 1 1 C 0.070426 2 C 0.095601 3 C -0.065009 4 C 0.710103 5 C -0.059865 6 C 0.084525 7 H -0.051149 8 C 0.053843 9 H -0.022914 10 H -0.034853 11 C 0.058693 12 H -0.002073 13 H -0.017721 14 H -0.024482 15 C 0.072047 16 H -0.025286 17 H -0.013895 18 H -0.006715 19 O -0.648060 20 H -0.032244 21 H -0.038728 22 H -0.025233 23 H -0.027359 24 H -0.049651 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006583 2 C 0.031640 3 C -0.097252 4 C 0.710103 5 C -0.059865 6 C 0.033376 8 C -0.003924 11 C 0.014416 15 C 0.026151 19 O -0.648060 Electronic spatial extent (au): = 1253.3595 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4656 Y= -2.3655 Z= 0.7745 Tot= 2.8885 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.3505 YY= -66.9592 ZZ= -60.4045 XY= 3.6952 XZ= -0.7643 YZ= 1.8160 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2208 YY= -4.3878 ZZ= 2.1669 XY= 3.6952 XZ= -0.7643 YZ= 1.8160 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0919 YYY= -7.9540 ZZZ= -2.0893 XYY= 6.5113 XXY= -0.4253 XXZ= 0.8826 XZZ= -0.6503 YZZ= 2.9221 YYZ= 4.1721 XYZ= -2.1545 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -772.8629 YYYY= -500.2404 ZZZZ= -399.4930 XXXY= -6.5310 XXXZ= 6.8796 YYYX= 14.3251 YYYZ= 5.2090 ZZZX= -0.8135 ZZZY= -3.0412 XXYY= -213.7369 XXZZ= -202.0992 YYZZ= -147.8904 XXYZ= -0.7377 YYXZ= -2.6742 ZZXY= -2.6227 N-N= 5.759988207725D+02 E-N=-2.141705838916D+03 KE= 4.225496927890D+02 Exact polarizability: 96.359 -0.153 86.623 0.962 -0.809 82.151 Approx polarizability: 131.469 -6.215 132.339 3.564 -4.712 120.345 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 --- -7.6085 -0.0010 -0.0007 0.0007 8.7849 9.7134 Low frequencies --- 95.3983 184.8520 196.0752 Diagonal vibrational polarizability: 5.6642526 3.7135540 8.7654820 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 -- 95.3949 184.8519 196.0747 Red. masses -- 3.7812 1.5014 1.6840 Frc consts -- 0.0203 0.0302 0.0381 IR Inten -- 2.6910 0.8574 1.0501 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.12 0.10 -0.05 -0.00 -0.00 0.02 -0.03 0.05 2 6 -0.05 -0.13 -0.12 -0.04 -0.01 -0.02 -0.07 -0.01 -0.04 3 6 0.04 0.01 -0.14 0.00 0.00 0.01 -0.00 0.00 0.00 4 6 -0.01 0.03 0.03 -0.00 0.01 0.02 -0.00 0.00 0.02 5 6 0.02 0.01 -0.01 -0.01 0.01 0.05 0.00 -0.00 0.02 6 6 -0.00 0.03 0.08 -0.01 0.01 0.03 0.01 -0.00 0.03 7 1 -0.04 0.08 0.18 -0.01 0.02 0.04 0.01 0.01 0.05 8 6 0.02 0.11 -0.03 0.02 0.01 0.02 0.01 0.02 0.01 9 1 0.02 0.21 -0.06 0.03 0.02 0.02 0.01 0.03 0.01 10 1 0.02 0.12 0.01 0.02 0.01 0.01 0.01 0.02 0.01 11 6 0.15 0.02 -0.07 0.04 0.07 0.01 -0.00 0.15 -0.02 12 1 0.11 -0.05 -0.10 -0.18 -0.18 0.17 0.28 0.51 -0.13 13 1 0.20 0.13 -0.02 -0.04 0.48 -0.02 0.14 -0.15 0.06 14 1 0.26 -0.01 -0.15 0.41 -0.05 -0.17 -0.43 0.29 -0.04 15 6 -0.06 -0.03 -0.11 -0.02 -0.09 0.03 0.01 -0.12 0.02 16 1 -0.11 -0.01 -0.22 -0.19 -0.03 -0.28 0.18 -0.18 0.07 17 1 -0.11 -0.13 -0.06 0.03 -0.46 0.10 -0.02 -0.02 0.01 18 1 -0.00 0.04 -0.10 0.09 0.11 0.24 -0.10 -0.26 0.00 19 8 -0.10 0.06 0.25 0.05 -0.01 -0.11 0.02 -0.02 -0.08 20 1 0.10 0.02 -0.24 0.02 0.00 -0.01 0.02 0.00 -0.02 21 1 -0.04 -0.08 -0.25 -0.03 -0.01 -0.06 -0.06 0.06 -0.16 22 1 -0.15 -0.26 -0.16 -0.07 -0.00 -0.01 -0.19 -0.06 -0.04 23 1 0.02 -0.28 0.16 -0.09 0.00 0.01 0.07 -0.12 0.08 24 1 0.02 -0.04 0.20 -0.04 -0.01 -0.04 0.05 0.05 0.12 4 5 6 A A A Frequencies -- 221.1607 231.8328 285.1772 Red. masses -- 1.6403 1.4750 2.9347 Frc consts -- 0.0473 0.0467 0.1406 IR Inten -- 0.7789 0.5798 3.1797 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 0.03 0.02 0.01 0.02 0.02 0.03 2 6 0.13 -0.03 0.06 -0.09 0.05 -0.05 -0.03 0.02 -0.03 3 6 0.01 0.02 -0.07 -0.01 -0.01 0.05 0.01 0.00 -0.00 4 6 -0.01 -0.02 -0.04 0.01 -0.02 0.02 0.02 0.07 -0.02 5 6 -0.00 -0.02 -0.01 0.02 -0.02 0.00 -0.03 0.03 -0.04 6 6 0.01 0.01 -0.01 0.02 -0.03 0.00 -0.03 0.04 -0.03 7 1 0.03 0.02 0.02 0.04 -0.04 -0.02 -0.06 0.04 -0.04 8 6 -0.03 0.06 -0.02 0.02 -0.05 0.02 -0.06 0.02 -0.00 9 1 -0.07 0.09 -0.06 0.04 -0.07 0.04 -0.11 0.05 -0.04 10 1 -0.04 0.08 0.03 0.04 -0.04 -0.01 -0.09 -0.00 0.07 11 6 -0.09 0.05 0.00 0.03 -0.03 0.00 -0.08 -0.17 0.05 12 1 0.04 0.23 0.01 0.15 0.10 -0.10 -0.03 -0.15 -0.09 13 1 -0.07 -0.10 -0.01 0.09 -0.24 0.04 -0.08 -0.47 0.01 14 1 -0.30 0.12 0.02 -0.17 0.03 0.08 -0.20 -0.13 0.32 15 6 0.02 -0.03 0.02 -0.02 0.11 -0.03 -0.01 -0.16 -0.02 16 1 -0.24 0.07 -0.27 -0.38 0.26 -0.26 -0.00 -0.17 -0.27 17 1 0.14 -0.44 0.08 0.05 -0.23 0.03 0.02 -0.43 0.04 18 1 0.19 0.25 0.27 0.23 0.45 0.10 -0.03 -0.11 0.18 19 8 -0.07 -0.03 0.03 -0.00 -0.04 -0.01 0.17 0.19 0.03 20 1 -0.03 0.03 -0.08 -0.01 -0.01 0.07 0.02 -0.00 0.01 21 1 0.11 -0.10 0.26 -0.08 0.14 -0.21 -0.02 0.06 -0.13 22 1 0.34 -0.03 0.02 -0.27 0.03 -0.01 -0.13 -0.01 -0.02 23 1 0.01 0.05 -0.01 0.10 -0.06 0.02 0.10 -0.06 0.03 24 1 -0.01 -0.08 -0.01 0.09 0.12 0.06 0.02 0.07 0.12 7 8 9 A A A Frequencies -- 314.9037 369.5162 425.6310 Red. masses -- 2.2196 2.2091 2.8367 Frc consts -- 0.1297 0.1777 0.3028 IR Inten -- 0.3756 0.4870 0.4796 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.05 0.10 -0.13 -0.02 -0.05 -0.14 -0.01 -0.01 2 6 -0.05 -0.02 -0.00 -0.04 -0.04 0.04 -0.10 -0.02 0.02 3 6 -0.05 -0.02 0.01 -0.05 0.01 0.02 0.02 0.04 0.08 4 6 -0.02 0.02 -0.04 -0.03 0.05 -0.01 0.07 -0.02 -0.01 5 6 0.01 0.01 -0.09 0.01 0.03 -0.02 0.12 -0.03 -0.11 6 6 -0.02 -0.03 -0.06 -0.05 0.01 -0.01 0.05 0.01 0.10 7 1 -0.10 -0.02 -0.08 -0.11 0.02 -0.01 0.02 0.05 0.16 8 6 -0.10 -0.04 0.00 -0.02 -0.02 -0.00 -0.00 0.09 0.11 9 1 -0.14 -0.04 -0.03 0.02 -0.05 0.04 -0.04 0.11 0.07 10 1 -0.12 -0.03 0.05 -0.00 -0.02 -0.06 -0.01 0.11 0.16 11 6 -0.06 0.03 -0.06 0.18 -0.06 -0.05 -0.11 -0.01 -0.05 12 1 -0.21 -0.12 0.08 0.33 0.03 -0.33 -0.14 0.04 0.20 13 1 -0.14 0.27 -0.11 0.37 -0.28 0.09 -0.32 -0.02 -0.24 14 1 0.16 -0.04 -0.14 0.03 -0.01 0.02 -0.17 0.01 0.01 15 6 0.18 0.04 0.08 0.13 0.00 0.09 0.16 -0.01 -0.15 16 1 0.16 0.05 0.17 0.10 0.01 0.08 0.17 -0.01 -0.15 17 1 0.36 0.04 0.02 0.32 -0.12 0.06 0.16 -0.02 -0.14 18 1 0.14 0.06 0.23 0.10 0.06 0.31 0.15 -0.02 -0.13 19 8 -0.03 0.03 0.01 -0.04 0.05 -0.02 0.00 -0.05 0.03 20 1 -0.02 -0.04 0.04 0.01 -0.01 0.03 0.04 0.05 0.01 21 1 -0.04 0.12 -0.12 -0.05 -0.13 0.16 -0.08 -0.08 -0.07 22 1 -0.19 -0.11 -0.01 0.10 0.02 0.04 -0.16 0.02 0.05 23 1 0.30 -0.20 0.09 -0.23 0.08 -0.06 -0.42 0.13 0.04 24 1 0.14 0.09 0.32 -0.16 -0.11 -0.17 -0.09 -0.10 -0.31 10 11 12 A A A Frequencies -- 448.0466 481.7947 538.2865 Red. masses -- 2.2827 3.0028 3.6601 Frc consts -- 0.2700 0.4107 0.6248 IR Inten -- 0.7717 3.7407 1.3173 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.07 -0.02 0.04 0.06 -0.10 0.12 0.09 2 6 -0.01 -0.04 0.07 -0.02 0.05 0.04 0.09 0.06 -0.05 3 6 -0.03 0.03 0.05 -0.10 0.00 -0.04 0.22 0.01 0.04 4 6 -0.06 0.09 0.01 -0.04 -0.13 -0.03 0.10 -0.05 0.01 5 6 0.01 0.07 -0.04 -0.10 -0.13 -0.05 -0.08 0.07 -0.05 6 6 -0.01 0.02 0.00 -0.01 0.00 0.07 -0.20 0.13 -0.02 7 1 -0.11 0.05 0.02 0.10 0.01 0.15 -0.19 0.10 -0.08 8 6 0.20 -0.07 -0.04 0.12 0.07 -0.02 0.04 -0.01 0.01 9 1 0.51 -0.21 0.23 0.35 0.07 0.14 0.17 0.15 0.06 10 1 0.33 -0.12 -0.45 0.22 0.07 -0.28 -0.04 -0.34 -0.06 11 6 -0.06 -0.01 0.00 -0.05 -0.03 -0.18 -0.03 -0.04 -0.10 12 1 -0.10 -0.06 0.04 -0.01 0.05 -0.16 -0.05 -0.12 -0.21 13 1 -0.13 -0.07 -0.07 0.02 0.10 -0.10 0.02 -0.11 -0.06 14 1 -0.03 -0.02 0.13 -0.08 -0.02 -0.40 0.03 -0.06 0.01 15 6 0.01 -0.02 -0.08 -0.03 0.01 0.07 -0.00 -0.02 0.03 16 1 0.05 -0.04 -0.16 -0.13 0.06 0.25 0.12 -0.07 0.01 17 1 -0.01 -0.08 -0.06 0.19 0.08 -0.01 0.14 -0.10 0.00 18 1 -0.02 -0.04 -0.05 -0.00 0.08 0.16 -0.12 -0.08 0.22 19 8 -0.09 0.05 -0.05 0.16 0.03 0.06 -0.05 -0.17 0.02 20 1 0.05 -0.00 0.06 -0.28 0.10 -0.13 0.17 0.00 0.10 21 1 -0.03 -0.02 0.16 -0.04 0.06 0.15 0.15 -0.04 -0.31 22 1 0.06 -0.08 0.04 0.07 0.03 0.01 -0.11 0.06 -0.01 23 1 0.09 -0.08 0.05 -0.04 0.04 0.06 0.07 0.00 0.08 24 1 -0.00 -0.05 0.16 -0.01 0.05 0.03 -0.18 0.14 0.32 13 14 15 A A A Frequencies -- 643.8741 712.6081 754.4342 Red. masses -- 3.4093 5.0365 3.4222 Frc consts -- 0.8328 1.5069 1.1476 IR Inten -- 0.2987 0.2103 11.0683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.05 0.07 0.07 -0.15 -0.12 0.09 0.02 -0.06 2 6 -0.06 0.07 0.03 -0.10 -0.10 0.08 0.04 -0.04 -0.05 3 6 -0.13 0.01 -0.10 -0.05 0.12 0.09 -0.12 -0.17 -0.04 4 6 0.06 -0.13 -0.05 0.00 -0.05 0.32 -0.08 -0.14 -0.07 5 6 0.07 0.03 0.03 -0.04 0.11 -0.04 -0.05 0.21 -0.04 6 6 -0.14 -0.00 -0.04 0.01 0.10 -0.20 0.04 0.11 0.03 7 1 -0.18 0.00 -0.06 -0.06 0.19 -0.03 -0.16 0.05 -0.20 8 6 -0.05 -0.02 -0.13 0.02 0.20 -0.08 0.06 -0.02 0.22 9 1 0.11 -0.03 -0.02 -0.12 0.06 -0.14 0.07 0.01 0.22 10 1 0.01 -0.03 -0.33 -0.01 0.24 0.03 0.09 0.04 0.17 11 6 0.08 0.07 0.19 -0.04 -0.01 -0.06 0.01 0.05 0.02 12 1 0.06 0.06 0.24 -0.11 -0.19 -0.26 -0.05 -0.10 -0.16 13 1 0.03 0.05 0.15 0.01 -0.18 -0.04 0.04 -0.10 0.04 14 1 0.08 0.07 0.24 0.11 -0.04 0.23 0.12 0.03 0.28 15 6 0.11 0.00 -0.11 -0.01 0.02 0.01 0.00 0.04 -0.02 16 1 0.18 -0.03 -0.22 0.02 0.01 0.01 0.25 -0.06 -0.19 17 1 -0.00 -0.04 -0.06 0.01 0.02 0.00 0.06 -0.12 -0.01 18 1 0.10 -0.04 -0.16 -0.04 0.01 0.05 -0.17 -0.08 0.18 19 8 0.10 -0.08 0.07 0.10 -0.17 0.00 0.02 -0.03 0.03 20 1 -0.29 0.07 -0.10 0.01 0.15 -0.13 -0.32 -0.03 -0.26 21 1 -0.09 0.01 0.26 -0.13 -0.07 0.25 0.03 0.15 -0.08 22 1 0.15 0.05 -0.02 0.05 -0.05 0.07 -0.08 -0.04 -0.02 23 1 0.13 -0.07 0.04 0.25 -0.19 -0.18 -0.09 0.11 -0.03 24 1 -0.09 0.16 0.29 0.03 -0.10 0.09 0.05 -0.11 -0.20 16 17 18 A A A Frequencies -- 785.6494 833.7236 842.0193 Red. masses -- 3.3087 1.5641 2.4839 Frc consts -- 1.2033 0.6406 1.0376 IR Inten -- 0.3572 3.0294 0.4550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.10 0.03 -0.04 0.02 -0.03 0.05 -0.02 0.08 2 6 0.08 0.00 -0.16 -0.11 0.03 -0.01 0.02 0.10 -0.01 3 6 -0.02 -0.09 -0.07 0.01 -0.01 -0.03 -0.02 -0.01 -0.08 4 6 -0.18 0.03 0.27 0.08 0.02 -0.05 0.03 0.03 0.11 5 6 -0.01 -0.06 0.02 0.02 0.06 -0.01 -0.01 0.12 -0.01 6 6 -0.02 0.04 0.05 0.05 -0.06 0.03 0.02 -0.13 0.15 7 1 0.04 -0.03 -0.08 0.05 -0.09 -0.02 -0.03 -0.06 0.29 8 6 0.01 -0.05 0.05 0.04 -0.03 0.04 -0.05 -0.06 -0.15 9 1 -0.05 0.14 -0.04 -0.08 0.01 -0.06 -0.04 0.08 -0.18 10 1 -0.08 -0.14 0.19 0.02 0.09 0.19 -0.05 0.03 -0.09 11 6 -0.02 -0.02 -0.02 -0.02 0.00 -0.05 -0.02 0.02 -0.07 12 1 -0.02 0.00 0.04 -0.05 -0.06 -0.08 -0.11 -0.15 -0.22 13 1 -0.04 -0.03 -0.04 -0.03 -0.05 -0.07 -0.04 -0.16 -0.10 14 1 -0.05 -0.01 -0.00 0.02 -0.01 0.04 0.09 -0.01 0.23 15 6 0.12 -0.00 -0.10 -0.04 0.02 0.04 -0.01 0.03 -0.00 16 1 -0.05 0.07 0.07 0.09 -0.04 -0.07 0.17 -0.04 -0.09 17 1 0.19 0.11 -0.16 -0.08 -0.07 0.08 0.04 -0.07 0.01 18 1 0.23 0.11 -0.16 -0.13 -0.06 0.11 -0.15 -0.07 0.15 19 8 0.02 0.03 -0.06 -0.02 -0.01 0.01 0.01 -0.04 -0.01 20 1 0.03 -0.11 -0.06 0.12 -0.04 -0.09 0.01 -0.09 0.14 21 1 0.03 -0.17 0.25 -0.14 -0.25 0.41 -0.01 0.27 0.04 22 1 0.46 0.09 -0.21 0.35 0.27 -0.01 -0.00 -0.07 -0.08 23 1 0.01 -0.19 0.14 0.15 -0.33 0.06 -0.27 0.28 0.07 24 1 -0.02 0.22 0.20 0.15 0.38 0.16 0.11 -0.17 -0.37 19 20 21 A A A Frequencies -- 886.8285 892.7983 922.9052 Red. masses -- 2.5201 2.4645 2.8533 Frc consts -- 1.1677 1.1574 1.4319 IR Inten -- 1.4774 1.3987 6.8299 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.14 0.02 -0.04 0.14 0.14 0.05 -0.02 -0.04 2 6 -0.13 -0.07 0.18 -0.03 -0.12 0.00 0.03 0.02 -0.06 3 6 0.09 -0.13 -0.12 -0.05 0.09 -0.07 -0.02 0.19 -0.08 4 6 -0.02 0.03 0.03 0.03 0.01 0.03 0.08 0.06 0.05 5 6 -0.03 -0.02 0.01 0.07 0.03 0.01 0.02 -0.02 0.01 6 6 -0.04 -0.06 -0.04 0.12 0.08 -0.07 -0.15 -0.20 -0.01 7 1 -0.01 -0.13 -0.18 0.20 -0.03 -0.30 -0.29 -0.30 -0.29 8 6 0.05 0.05 -0.01 -0.03 -0.11 0.00 -0.02 0.01 0.20 9 1 0.07 0.37 -0.08 -0.14 -0.41 0.00 0.22 0.03 0.37 10 1 0.02 0.03 0.07 -0.01 -0.07 -0.01 0.08 0.03 -0.05 11 6 -0.00 0.01 0.02 0.00 -0.01 -0.07 -0.00 -0.00 -0.01 12 1 -0.00 -0.02 -0.04 -0.02 -0.02 0.00 -0.02 -0.03 -0.03 13 1 0.04 0.00 0.06 -0.10 -0.08 -0.17 -0.00 -0.03 -0.02 14 1 0.03 -0.00 0.02 -0.03 -0.00 0.03 0.01 -0.01 0.02 15 6 0.03 -0.01 -0.04 -0.04 -0.00 0.07 -0.00 -0.01 0.00 16 1 -0.03 0.02 0.04 -0.07 0.01 0.00 -0.04 0.00 0.04 17 1 0.08 0.04 -0.06 -0.20 0.01 0.13 0.00 0.01 -0.00 18 1 0.06 0.03 -0.04 0.01 0.01 -0.06 0.03 0.00 -0.03 19 8 -0.02 0.01 -0.02 0.02 -0.02 0.01 0.00 -0.01 -0.01 20 1 0.36 -0.19 -0.31 -0.03 0.13 -0.24 -0.07 0.31 -0.37 21 1 -0.13 0.09 0.07 -0.04 -0.07 -0.00 0.02 0.10 -0.01 22 1 -0.25 -0.13 0.19 -0.01 -0.41 -0.12 0.08 -0.14 -0.14 23 1 0.14 0.41 -0.14 -0.23 0.25 0.17 0.11 0.14 -0.14 24 1 0.03 0.07 -0.10 -0.13 -0.05 0.01 0.05 -0.07 -0.13 22 23 24 A A A Frequencies -- 950.7850 967.5091 970.4440 Red. masses -- 1.9921 1.8635 1.7302 Frc consts -- 1.0610 1.0278 0.9600 IR Inten -- 3.3751 9.5344 2.4106 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 -0.07 -0.05 -0.09 0.05 -0.03 0.09 0.02 2 6 -0.05 -0.04 -0.04 0.01 0.11 0.04 0.04 -0.09 -0.06 3 6 -0.03 -0.06 -0.01 0.02 -0.02 -0.05 -0.05 -0.03 0.08 4 6 0.05 0.03 0.02 -0.06 -0.02 0.01 0.02 0.01 0.00 5 6 0.09 -0.02 -0.04 0.09 -0.00 -0.06 -0.00 -0.00 -0.07 6 6 -0.07 0.12 0.06 -0.01 -0.01 -0.06 0.02 -0.09 -0.01 7 1 -0.15 0.19 0.16 -0.25 -0.01 -0.18 0.15 -0.20 -0.19 8 6 -0.11 0.00 0.00 0.09 -0.01 0.01 -0.02 0.08 -0.02 9 1 0.23 0.08 0.22 -0.14 0.15 -0.20 0.12 0.11 0.07 10 1 -0.05 -0.24 -0.36 -0.02 -0.00 0.33 0.13 0.39 -0.17 11 6 0.06 -0.03 -0.02 0.09 0.01 -0.02 0.06 0.04 0.03 12 1 0.05 0.11 0.34 0.01 0.06 0.37 -0.03 -0.02 0.16 13 1 -0.22 -0.02 -0.27 -0.28 -0.11 -0.36 -0.12 -0.09 -0.15 14 1 -0.13 0.03 0.00 -0.08 0.07 0.24 0.04 0.05 0.27 15 6 -0.06 -0.02 0.06 -0.08 -0.02 0.05 -0.07 -0.00 -0.02 16 1 -0.12 0.01 0.12 -0.16 0.01 0.21 -0.02 -0.02 0.18 17 1 -0.04 0.03 0.04 0.07 0.06 -0.02 0.28 0.00 -0.14 18 1 -0.01 0.02 0.03 -0.03 0.05 0.10 -0.16 0.01 0.26 19 8 0.00 -0.02 0.00 -0.00 0.02 -0.01 -0.00 -0.00 0.00 20 1 0.21 -0.15 -0.03 -0.11 0.04 -0.07 -0.01 -0.13 0.35 21 1 -0.11 0.08 0.24 0.01 0.19 -0.01 0.07 -0.21 -0.11 22 1 0.14 0.07 -0.03 -0.07 0.08 0.04 0.03 -0.10 -0.06 23 1 -0.02 0.04 -0.02 -0.07 -0.03 0.02 0.03 0.02 0.03 24 1 0.16 0.03 -0.17 -0.12 -0.16 0.08 -0.02 0.12 0.07 25 26 27 A A A Frequencies -- 977.7997 1024.4807 1034.0480 Red. masses -- 1.6621 1.4054 1.5007 Frc consts -- 0.9363 0.8691 0.9454 IR Inten -- 0.2648 1.9544 5.1272 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 0.01 0.04 -0.04 -0.04 0.03 -0.09 2 6 -0.05 -0.01 0.02 0.01 -0.05 0.01 0.06 -0.03 0.07 3 6 0.06 0.10 -0.02 -0.01 0.04 0.01 0.01 0.00 -0.04 4 6 -0.01 -0.01 -0.01 -0.04 -0.01 0.03 -0.05 -0.02 0.01 5 6 -0.10 -0.03 -0.07 0.02 0.00 0.01 0.04 0.01 0.05 6 6 0.04 0.03 0.03 -0.04 -0.02 0.04 -0.00 -0.03 0.07 7 1 0.16 0.08 0.22 -0.05 0.02 0.12 0.11 0.05 0.31 8 6 -0.01 -0.07 0.01 0.05 -0.02 -0.03 -0.04 -0.00 -0.01 9 1 -0.08 -0.21 -0.00 -0.13 -0.02 -0.15 -0.01 -0.25 0.09 10 1 -0.11 -0.32 0.08 -0.03 -0.02 0.19 -0.01 -0.04 -0.12 11 6 0.03 0.04 0.08 0.03 -0.08 -0.00 0.02 0.05 -0.07 12 1 0.00 -0.01 0.07 0.13 0.19 0.32 -0.11 -0.11 -0.01 13 1 0.03 0.01 0.08 -0.09 0.14 -0.08 -0.14 -0.19 -0.24 14 1 0.05 0.03 0.15 -0.21 -0.02 -0.31 0.07 0.04 0.31 15 6 -0.05 -0.02 -0.09 -0.01 0.09 -0.02 0.02 -0.01 0.01 16 1 -0.05 -0.01 0.28 0.36 -0.07 -0.24 -0.05 0.01 0.01 17 1 0.49 0.05 -0.28 0.03 -0.19 0.04 -0.06 0.03 0.03 18 1 -0.12 0.05 0.31 -0.29 -0.13 0.24 0.08 0.02 -0.07 19 8 0.01 -0.01 0.00 0.01 0.01 -0.00 0.00 0.02 -0.01 20 1 0.04 0.18 -0.25 -0.08 0.08 -0.01 -0.11 0.10 -0.21 21 1 -0.04 -0.08 0.06 0.02 -0.02 -0.06 0.13 -0.13 -0.29 22 1 0.05 -0.01 -0.00 -0.03 -0.17 -0.03 -0.24 0.11 0.20 23 1 -0.02 -0.01 0.01 0.22 0.12 -0.16 0.29 -0.10 -0.16 24 1 0.10 0.04 -0.10 -0.02 0.05 0.06 -0.00 0.22 0.17 28 29 30 A A A Frequencies -- 1058.3591 1082.1974 1135.5344 Red. masses -- 1.5965 1.7052 1.1760 Frc consts -- 1.0536 1.1767 0.8934 IR Inten -- 9.1031 21.4347 6.6087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 -0.00 -0.01 0.02 -0.04 -0.02 -0.01 -0.02 2 6 0.04 0.06 0.04 0.01 -0.02 -0.02 -0.01 0.01 -0.02 3 6 -0.01 -0.06 -0.08 -0.09 -0.03 -0.00 -0.03 -0.02 0.03 4 6 0.06 0.06 0.06 0.13 0.07 -0.02 0.03 0.02 -0.02 5 6 -0.03 0.00 0.02 -0.03 0.03 0.05 0.01 -0.06 0.02 6 6 0.06 0.02 -0.03 -0.05 0.05 0.05 -0.01 -0.00 -0.02 7 1 0.24 -0.06 -0.13 -0.13 0.13 0.19 0.52 -0.06 0.11 8 6 -0.08 0.00 0.04 0.07 -0.05 -0.00 0.01 0.02 0.03 9 1 0.05 -0.26 0.20 -0.23 -0.20 -0.17 0.06 0.22 0.01 10 1 0.11 0.29 -0.24 0.11 0.38 0.25 -0.11 -0.35 0.05 11 6 0.00 -0.05 0.01 -0.02 -0.01 -0.02 0.01 0.05 -0.02 12 1 0.07 0.08 0.11 -0.02 -0.01 -0.03 -0.08 -0.09 -0.07 13 1 -0.01 0.10 0.01 -0.01 -0.01 -0.01 -0.02 -0.11 -0.07 14 1 -0.11 -0.02 -0.20 -0.02 -0.01 -0.04 0.09 0.02 0.19 15 6 -0.02 0.04 -0.04 0.01 -0.08 -0.04 0.00 0.03 0.00 16 1 0.14 -0.03 -0.02 -0.24 0.04 0.26 0.12 -0.02 -0.09 17 1 0.16 -0.07 -0.07 0.16 0.14 -0.14 -0.02 -0.07 0.03 18 1 -0.16 -0.04 0.20 0.17 0.11 -0.04 -0.08 -0.05 0.03 19 8 -0.00 -0.02 -0.01 -0.01 -0.02 0.01 -0.01 0.01 -0.00 20 1 0.21 -0.11 -0.22 -0.04 -0.08 0.08 0.03 -0.03 0.00 21 1 0.03 0.26 -0.04 -0.04 0.28 0.09 -0.08 0.34 0.18 22 1 -0.16 0.22 0.15 0.00 -0.18 -0.09 0.06 -0.20 -0.13 23 1 -0.07 -0.19 0.06 0.24 0.14 -0.19 0.11 0.03 -0.09 24 1 -0.16 -0.10 0.19 -0.13 -0.05 0.14 -0.25 -0.21 0.21 31 32 33 A A A Frequencies -- 1161.9919 1180.9364 1197.2449 Red. masses -- 1.6338 1.7340 2.1395 Frc consts -- 1.2998 1.4248 1.8069 IR Inten -- 0.9874 11.7494 0.4365 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.06 0.03 -0.02 0.00 0.07 0.00 0.08 2 6 -0.02 -0.02 0.07 -0.05 0.03 -0.02 -0.02 -0.02 -0.06 3 6 0.00 0.05 -0.05 0.06 0.08 -0.00 0.01 -0.06 0.10 4 6 0.03 0.01 -0.01 -0.10 -0.09 -0.07 0.05 0.03 -0.03 5 6 -0.03 0.05 0.14 -0.06 -0.03 0.12 -0.11 0.04 0.15 6 6 0.04 0.05 0.04 -0.01 0.03 0.01 -0.06 -0.04 -0.08 7 1 0.09 -0.17 -0.44 -0.15 -0.02 -0.16 0.20 -0.04 0.06 8 6 -0.03 -0.06 -0.01 -0.02 -0.00 0.02 0.03 0.05 -0.04 9 1 0.17 0.48 -0.03 -0.05 -0.28 0.08 -0.08 -0.14 -0.06 10 1 -0.05 -0.15 -0.02 0.09 0.28 -0.03 -0.03 -0.05 0.02 11 6 0.00 -0.03 -0.05 0.03 0.02 -0.05 0.06 -0.02 -0.06 12 1 -0.00 0.01 0.05 -0.06 -0.05 0.08 -0.00 0.01 0.21 13 1 -0.09 -0.01 -0.13 -0.11 -0.11 -0.19 -0.20 -0.05 -0.29 14 1 -0.09 0.00 -0.06 -0.01 0.04 0.18 -0.14 0.04 0.06 15 6 0.01 -0.02 -0.05 0.03 0.02 -0.03 0.05 0.00 -0.03 16 1 -0.02 0.00 0.09 0.10 -0.01 -0.08 0.04 0.00 -0.05 17 1 0.17 0.04 -0.12 0.04 -0.03 -0.02 0.04 0.02 -0.04 18 1 0.04 0.05 0.03 -0.00 -0.01 -0.01 0.06 0.01 -0.05 19 8 0.00 -0.01 0.00 0.03 0.00 0.02 -0.02 0.01 -0.00 20 1 -0.32 0.06 0.34 0.61 -0.21 0.25 -0.25 0.20 -0.42 21 1 0.01 -0.07 -0.07 -0.06 0.03 0.10 -0.02 -0.18 0.05 22 1 -0.07 -0.13 0.04 0.14 -0.09 -0.12 0.04 0.39 0.10 23 1 -0.09 -0.24 0.07 0.05 0.11 -0.06 -0.21 0.11 0.15 24 1 0.05 0.05 0.02 -0.08 -0.16 0.03 0.07 -0.13 -0.16 34 35 36 A A A Frequencies -- 1222.3924 1244.6692 1259.5039 Red. masses -- 1.5008 2.1233 2.3029 Frc consts -- 1.3213 1.9381 2.1524 IR Inten -- 0.2533 3.7534 4.1211 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.05 0.03 0.01 0.03 -0.08 0.01 0.01 2 6 0.06 -0.07 0.00 -0.02 0.00 -0.03 0.03 0.02 -0.03 3 6 -0.06 0.05 0.08 -0.02 -0.03 0.01 0.01 -0.01 0.08 4 6 -0.01 -0.02 -0.02 -0.00 0.00 -0.01 -0.06 -0.07 -0.04 5 6 0.01 -0.03 -0.01 0.21 -0.07 0.15 0.05 0.21 0.06 6 6 -0.04 0.00 0.08 -0.00 0.02 -0.02 0.09 -0.11 -0.01 7 1 -0.12 -0.16 -0.31 -0.34 0.06 -0.09 -0.09 -0.03 0.07 8 6 0.04 -0.01 -0.07 0.00 0.04 -0.02 -0.04 0.09 -0.02 9 1 -0.08 0.06 -0.17 -0.05 -0.10 -0.02 0.07 -0.03 0.09 10 1 -0.04 -0.04 0.10 -0.05 -0.14 -0.03 -0.15 -0.40 -0.11 11 6 -0.01 0.02 0.00 -0.09 0.03 -0.03 -0.02 -0.08 -0.01 12 1 -0.03 -0.03 -0.06 -0.08 -0.10 -0.33 0.11 0.12 0.03 13 1 0.03 -0.03 0.03 0.13 -0.10 0.14 -0.02 0.16 0.01 14 1 0.04 0.00 0.05 0.17 -0.06 -0.07 -0.12 -0.04 -0.26 15 6 -0.00 0.00 0.00 -0.08 0.03 -0.07 -0.02 -0.07 -0.02 16 1 0.01 -0.00 -0.00 0.14 -0.06 0.20 -0.18 0.01 0.19 17 1 -0.01 -0.02 0.01 0.31 -0.10 -0.16 0.13 0.16 -0.13 18 1 -0.01 -0.01 -0.00 -0.20 0.03 0.32 0.13 0.13 0.03 19 8 0.00 0.00 0.01 -0.01 0.02 -0.01 0.01 -0.00 0.01 20 1 0.36 0.02 -0.36 -0.10 0.01 -0.05 0.26 -0.02 -0.21 21 1 0.00 0.39 0.05 0.00 -0.21 -0.02 -0.03 0.30 0.12 22 1 -0.13 0.18 0.16 0.00 0.24 0.07 0.06 -0.27 -0.16 23 1 -0.28 -0.35 0.24 0.03 0.17 -0.04 0.15 0.02 -0.09 24 1 0.00 0.06 0.02 -0.11 -0.17 0.06 -0.03 0.10 0.06 37 38 39 A A A Frequencies -- 1272.1989 1301.0890 1317.2276 Red. masses -- 1.3638 1.3554 1.6378 Frc consts -- 1.3005 1.3518 1.6742 IR Inten -- 0.8515 0.0457 1.0035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.00 0.02 0.03 -0.02 0.02 0.02 -0.06 2 6 0.04 0.01 0.04 0.01 0.06 0.02 -0.05 0.03 0.01 3 6 -0.01 -0.03 -0.02 -0.04 0.01 0.06 0.16 -0.07 0.08 4 6 0.03 0.02 -0.00 -0.01 -0.01 -0.01 -0.02 -0.00 0.01 5 6 -0.02 -0.07 0.07 0.02 0.01 0.03 0.01 -0.03 -0.02 6 6 -0.00 -0.01 -0.10 0.01 -0.01 -0.07 -0.00 0.01 0.06 7 1 -0.24 0.18 0.20 -0.04 0.20 0.38 -0.13 -0.06 -0.16 8 6 0.02 0.04 0.03 -0.03 -0.11 0.01 -0.05 0.00 -0.04 9 1 -0.04 -0.14 0.03 0.16 0.50 -0.03 -0.02 -0.18 0.02 10 1 -0.01 -0.09 0.02 0.10 0.32 -0.00 0.09 0.31 -0.15 11 6 0.01 0.02 -0.02 -0.01 -0.00 -0.01 -0.00 0.01 0.00 12 1 -0.04 -0.06 -0.02 0.00 0.00 -0.02 -0.02 -0.02 -0.03 13 1 -0.03 -0.07 -0.06 -0.00 -0.00 -0.00 0.02 -0.02 0.02 14 1 0.01 0.01 0.06 0.00 -0.01 -0.01 0.03 0.00 0.02 15 6 -0.00 0.03 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.00 16 1 0.10 -0.02 -0.03 0.02 -0.01 0.01 0.00 0.01 -0.00 17 1 0.05 -0.07 -0.01 0.05 -0.00 -0.02 -0.03 -0.02 0.02 18 1 -0.08 -0.03 0.05 -0.00 0.01 0.00 -0.02 -0.02 0.02 19 8 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 20 1 -0.01 -0.07 0.11 0.23 0.03 -0.35 -0.45 0.27 -0.25 21 1 0.02 0.22 0.01 0.07 -0.26 -0.15 -0.09 0.19 0.18 22 1 -0.02 -0.40 -0.12 0.04 -0.19 -0.10 0.14 -0.40 -0.22 23 1 -0.21 -0.25 0.18 -0.13 -0.10 0.10 -0.10 -0.16 0.07 24 1 0.36 0.43 -0.26 -0.11 -0.09 0.10 -0.13 -0.08 0.13 40 41 42 A A A Frequencies -- 1337.3391 1350.6370 1361.3811 Red. masses -- 1.7080 1.5841 1.5379 Frc consts -- 1.7998 1.7026 1.6794 IR Inten -- 3.9602 1.9385 3.1623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.07 0.06 -0.02 0.02 0.03 -0.03 -0.08 0.04 2 6 0.03 -0.02 -0.04 0.00 -0.13 -0.05 0.01 0.03 0.01 3 6 -0.01 -0.01 0.07 0.09 0.05 -0.02 0.01 -0.01 0.03 4 6 0.03 0.02 -0.00 -0.05 -0.04 -0.01 -0.04 -0.03 -0.01 5 6 -0.07 -0.07 0.01 0.04 0.02 0.02 0.09 0.03 0.01 6 6 0.12 0.05 0.03 -0.01 -0.02 -0.08 -0.13 0.07 0.01 7 1 -0.34 0.04 -0.24 0.07 0.14 0.32 0.61 -0.16 -0.16 8 6 -0.04 -0.05 -0.03 -0.03 -0.07 0.03 0.00 -0.03 -0.01 9 1 0.11 0.32 -0.03 0.11 0.18 0.06 -0.05 -0.01 -0.06 10 1 0.01 0.04 -0.10 0.09 0.29 0.01 0.08 0.25 0.01 11 6 0.02 0.03 -0.00 -0.01 -0.01 -0.00 -0.03 -0.01 -0.01 12 1 -0.06 -0.06 0.02 0.02 0.03 -0.03 0.03 0.07 -0.02 13 1 -0.02 -0.07 -0.04 0.01 0.02 0.01 0.07 0.02 0.08 14 1 -0.00 0.03 0.07 0.02 -0.02 -0.02 0.08 -0.04 -0.00 15 6 0.02 0.03 -0.00 -0.02 -0.00 0.00 -0.03 -0.01 0.00 16 1 0.04 0.01 -0.05 0.04 -0.02 0.00 0.05 -0.04 0.05 17 1 -0.03 -0.07 0.03 0.07 0.01 -0.03 0.07 0.02 -0.04 18 1 -0.06 -0.06 -0.01 0.02 0.04 -0.01 0.05 0.08 0.01 19 8 -0.01 0.00 -0.00 0.00 0.02 -0.00 0.00 0.01 -0.00 20 1 -0.01 0.11 -0.30 -0.21 0.10 0.23 0.09 0.02 -0.16 21 1 -0.00 0.13 0.06 -0.13 0.53 0.27 0.04 -0.02 -0.06 22 1 -0.01 0.09 0.01 -0.07 0.37 0.19 0.06 -0.14 -0.08 23 1 0.40 0.33 -0.30 -0.05 0.03 0.04 0.10 0.10 -0.10 24 1 0.19 0.23 -0.13 0.03 0.08 -0.02 0.36 0.27 -0.32 43 44 45 A A A Frequencies -- 1421.9680 1445.0395 1510.8609 Red. masses -- 1.2112 1.2118 1.0528 Frc consts -- 1.4429 1.4909 1.4159 IR Inten -- 3.1337 7.5462 1.0264 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 2 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 3 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.01 6 6 0.00 0.00 0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 7 1 -0.00 -0.01 -0.02 -0.09 0.01 -0.01 0.00 -0.00 -0.01 8 6 -0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.01 0.00 -0.02 9 1 0.02 -0.04 0.02 0.02 -0.02 0.02 0.13 -0.04 0.10 10 1 -0.02 0.01 0.04 -0.03 -0.03 0.03 -0.06 0.03 0.16 11 6 0.04 0.03 0.08 -0.04 -0.03 -0.08 -0.03 0.01 0.02 12 1 -0.06 -0.25 -0.31 0.07 0.28 0.34 0.16 0.27 0.03 13 1 -0.25 -0.12 -0.21 0.26 0.12 0.22 -0.12 -0.31 -0.12 14 1 -0.16 0.06 -0.35 0.18 -0.07 0.39 0.44 -0.14 -0.18 15 6 -0.07 -0.01 0.06 -0.07 -0.00 0.05 0.02 -0.01 0.03 16 1 0.30 -0.15 -0.26 0.29 -0.15 -0.23 -0.29 0.12 -0.36 17 1 0.37 0.05 -0.11 0.33 0.05 -0.10 0.17 0.27 -0.10 18 1 0.23 0.17 -0.34 0.21 0.16 -0.30 -0.20 -0.25 0.03 19 8 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 20 1 -0.00 0.00 -0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.01 21 1 0.00 -0.02 0.00 -0.00 -0.01 0.01 -0.00 -0.05 0.08 22 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.10 -0.03 0.01 23 1 -0.01 0.03 -0.01 0.03 -0.03 0.01 -0.04 0.03 -0.00 24 1 0.00 0.02 0.04 -0.04 -0.05 -0.01 0.02 0.04 0.04 46 47 48 A A A Frequencies -- 1516.1385 1525.5991 1529.8507 Red. masses -- 1.0601 1.0717 1.0639 Frc consts -- 1.4357 1.4697 1.4671 IR Inten -- 1.6005 2.6213 1.7721 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 0.00 -0.01 -0.01 0.00 0.01 -0.00 2 6 -0.02 -0.01 0.01 -0.04 -0.03 0.03 0.01 0.01 -0.01 3 6 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 -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 -0.01 -0.01 -0.00 -0.03 0.00 -0.01 6 6 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 7 1 -0.01 -0.01 -0.01 -0.03 0.00 0.01 -0.01 -0.00 0.00 8 6 -0.00 0.00 -0.01 0.01 0.00 0.03 0.01 -0.00 0.03 9 1 0.07 -0.03 0.05 -0.18 0.06 -0.13 -0.18 0.05 -0.13 10 1 -0.04 0.00 0.09 0.07 -0.05 -0.22 0.08 -0.04 -0.21 11 6 -0.01 -0.03 0.01 -0.01 0.01 0.00 -0.02 -0.00 0.03 12 1 0.22 0.16 -0.30 0.01 0.06 0.09 0.24 0.31 -0.08 13 1 -0.19 0.35 -0.11 0.01 -0.19 -0.01 -0.22 -0.17 -0.19 14 1 0.03 -0.02 0.25 0.14 -0.04 -0.10 0.42 -0.14 -0.10 15 6 0.00 0.03 0.01 -0.00 -0.03 -0.01 -0.01 0.01 -0.03 16 1 -0.10 0.06 0.12 0.12 -0.07 -0.14 0.24 -0.08 0.34 17 1 0.14 -0.26 0.03 -0.14 0.28 -0.03 -0.15 -0.28 0.11 18 1 -0.08 -0.17 -0.24 0.09 0.19 0.24 0.17 0.18 -0.07 19 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 1 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.01 21 1 0.02 0.09 -0.21 0.03 0.22 -0.44 -0.01 -0.07 0.15 22 1 0.23 0.05 -0.02 0.49 0.12 -0.04 -0.17 -0.03 0.02 23 1 -0.25 0.26 -0.03 -0.13 0.12 -0.01 0.03 -0.04 0.01 24 1 0.05 0.21 0.30 0.02 0.09 0.14 -0.01 -0.03 -0.02 49 50 51 A A A Frequencies -- 1536.7071 1543.0872 1558.8983 Red. masses -- 1.0739 1.0663 1.0849 Frc consts -- 1.4941 1.4959 1.5534 IR Inten -- 8.0589 7.5226 5.4969 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 -0.00 0.00 0.00 0.02 -0.04 -0.03 2 6 0.02 0.01 -0.02 0.01 0.01 -0.01 0.02 0.01 -0.02 3 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 5 6 -0.01 -0.02 -0.01 0.01 -0.02 0.01 0.00 0.02 -0.00 6 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 7 1 -0.01 -0.00 -0.02 -0.01 0.00 -0.00 0.02 -0.02 0.01 8 6 -0.01 0.00 -0.03 0.01 -0.01 0.05 0.01 -0.00 0.04 9 1 0.24 -0.05 0.17 -0.31 0.09 -0.23 -0.25 0.06 -0.18 10 1 -0.10 0.04 0.27 0.13 -0.05 -0.36 0.11 -0.05 -0.29 11 6 0.00 -0.00 0.00 0.00 -0.03 0.01 0.00 0.02 -0.02 12 1 0.03 0.01 -0.05 0.14 0.05 -0.30 -0.17 -0.12 0.25 13 1 -0.02 0.09 -0.01 -0.15 0.38 -0.09 0.20 -0.20 0.14 14 1 -0.01 0.01 0.08 -0.09 0.02 0.26 -0.07 0.03 -0.12 15 6 -0.01 -0.03 -0.02 0.00 -0.02 0.01 0.00 0.01 0.01 16 1 0.23 -0.11 -0.03 -0.07 0.01 -0.31 -0.09 0.04 0.01 17 1 -0.30 0.24 0.02 0.03 0.33 -0.09 0.13 -0.10 -0.01 18 1 0.16 0.30 0.33 -0.05 -0.01 0.17 -0.05 -0.12 -0.15 19 8 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 20 1 0.01 -0.00 -0.01 0.00 0.01 0.01 0.02 0.00 0.01 21 1 -0.01 -0.11 0.21 -0.01 -0.08 0.17 -0.01 -0.09 0.20 22 1 -0.24 -0.06 0.02 -0.19 -0.04 0.02 -0.22 -0.05 0.02 23 1 -0.25 0.24 -0.03 0.05 -0.04 0.00 -0.33 0.31 -0.03 24 1 0.05 0.20 0.28 -0.00 -0.03 -0.04 0.06 0.24 0.36 52 53 54 A A A Frequencies -- 1839.5110 3048.7863 3053.0759 Red. masses -- 12.0754 1.0368 1.0377 Frc consts -- 24.0745 5.6782 5.6988 IR Inten -- 192.0061 17.4505 26.7708 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 0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.03 -0.03 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 4 6 -0.42 0.63 -0.26 0.00 0.00 0.00 0.00 0.00 -0.00 5 6 0.03 -0.03 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 6 0.00 -0.02 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 7 1 0.01 -0.04 0.02 -0.00 -0.01 0.01 -0.01 -0.03 0.01 8 6 0.01 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 9 1 -0.02 0.03 -0.02 -0.03 0.01 0.04 -0.03 0.01 0.04 10 1 0.03 0.00 -0.00 0.03 -0.01 0.01 0.05 -0.01 0.01 11 6 -0.01 0.00 -0.01 0.02 0.02 0.02 -0.02 -0.02 -0.03 12 1 0.01 0.06 -0.00 -0.24 0.18 -0.06 0.29 -0.22 0.08 13 1 0.02 0.04 0.00 0.19 0.03 -0.20 -0.25 -0.04 0.27 14 1 0.05 -0.02 0.09 -0.13 -0.44 0.02 0.17 0.55 -0.03 15 6 -0.01 0.00 0.01 -0.03 -0.01 0.02 -0.02 -0.01 0.02 16 1 0.08 -0.04 -0.05 0.21 0.52 -0.00 0.16 0.40 -0.00 17 1 0.02 0.02 -0.00 -0.13 -0.09 -0.34 -0.10 -0.07 -0.28 18 1 0.03 0.06 -0.02 0.28 -0.26 0.10 0.22 -0.20 0.08 19 8 0.27 -0.41 0.16 0.00 -0.00 -0.00 0.00 -0.00 0.00 20 1 -0.17 0.10 -0.06 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 -0.01 0.02 0.07 0.01 0.00 0.00 -0.01 -0.00 -0.00 22 1 -0.05 0.03 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 23 1 -0.01 0.01 -0.00 0.01 0.01 0.03 -0.02 -0.02 -0.04 24 1 -0.00 0.01 0.02 -0.02 0.01 -0.01 0.03 -0.02 0.01 55 56 57 A A A Frequencies -- 3065.2827 3071.5236 3074.5229 Red. masses -- 1.0636 1.0625 1.0662 Frc consts -- 5.8882 5.9057 5.9381 IR Inten -- 19.5072 30.0875 34.3302 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.00 0.02 -0.02 0.00 -0.03 0.03 0.00 2 6 -0.04 -0.02 0.02 0.02 0.01 -0.02 -0.02 -0.02 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.01 7 1 -0.02 -0.08 0.03 0.02 0.07 -0.03 0.06 0.29 -0.13 8 6 -0.00 0.00 -0.00 -0.03 0.01 -0.05 -0.02 0.00 -0.03 9 1 -0.02 0.01 0.02 -0.26 0.10 0.33 -0.15 0.06 0.19 10 1 0.06 -0.02 0.02 0.66 -0.20 0.22 0.35 -0.11 0.12 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 0.02 -0.02 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 13 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 14 1 0.01 0.04 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 1 -0.00 -0.00 0.00 -0.03 -0.07 0.00 -0.02 -0.04 0.00 17 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 18 1 -0.00 0.00 -0.00 -0.03 0.03 -0.01 -0.01 0.01 -0.00 19 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 -0.02 -0.04 -0.01 -0.01 -0.02 -0.01 -0.03 -0.07 -0.02 21 1 0.61 0.06 0.11 -0.26 -0.03 -0.05 0.33 0.04 0.07 22 1 -0.10 0.16 -0.39 0.06 -0.10 0.23 -0.09 0.16 -0.37 23 1 0.09 0.08 0.20 0.04 0.03 0.09 -0.08 -0.07 -0.19 24 1 -0.45 0.32 -0.18 -0.26 0.18 -0.10 0.45 -0.32 0.18 58 59 60 A A A Frequencies -- 3096.8918 3105.9330 3114.5590 Red. masses -- 1.0871 1.1027 1.1026 Frc consts -- 6.1429 6.2676 6.3018 IR Inten -- 44.1051 13.4665 8.2821 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.01 0.01 0.03 0.01 0.00 0.01 2 6 -0.00 0.00 -0.01 -0.06 0.02 -0.06 0.01 -0.00 0.01 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 -0.02 -0.07 0.03 0.00 0.01 -0.00 -0.00 -0.00 0.00 7 1 0.18 0.83 -0.37 -0.02 -0.09 0.04 0.01 0.04 -0.02 8 6 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.04 0.02 0.02 9 1 0.04 -0.02 -0.05 -0.00 0.00 0.01 0.24 -0.10 -0.34 10 1 -0.19 0.06 -0.07 0.03 -0.01 0.01 0.27 -0.08 0.10 11 6 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.03 -0.01 12 1 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.13 -0.08 0.03 13 1 -0.02 -0.00 0.02 -0.05 -0.01 0.06 -0.13 -0.01 0.13 14 1 0.01 0.02 0.00 -0.02 -0.07 0.00 -0.06 -0.20 0.01 15 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.06 -0.03 16 1 0.01 0.02 -0.00 0.00 0.00 0.00 0.20 0.49 -0.01 17 1 -0.01 -0.00 -0.02 0.00 0.00 0.01 0.16 0.10 0.44 18 1 0.04 -0.03 0.01 -0.01 0.01 -0.00 -0.21 0.17 -0.08 19 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.03 0.01 -0.02 -0.05 -0.02 0.01 0.02 0.01 21 1 0.02 0.00 0.00 0.56 0.07 0.09 -0.06 -0.01 -0.01 22 1 0.03 -0.05 0.13 0.13 -0.25 0.59 -0.01 0.03 -0.06 23 1 0.01 0.01 0.03 -0.15 -0.16 -0.39 -0.03 -0.04 -0.09 24 1 -0.19 0.13 -0.07 -0.01 0.01 0.00 -0.04 0.03 -0.01 61 62 63 A A A Frequencies -- 3118.8106 3121.8777 3126.5752 Red. masses -- 1.1013 1.1017 1.1015 Frc consts -- 6.3113 6.3262 6.3444 IR Inten -- 29.8457 20.2298 44.0214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.01 -0.02 -0.00 -0.03 -0.03 -0.01 -0.05 2 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.02 3 6 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 1 0.01 0.03 -0.01 -0.00 0.00 -0.00 0.01 0.02 -0.01 8 6 -0.03 0.01 0.01 0.04 -0.02 -0.03 -0.03 0.01 0.02 9 1 0.17 -0.07 -0.24 -0.29 0.11 0.40 0.18 -0.07 -0.24 10 1 0.18 -0.06 0.07 -0.24 0.08 -0.09 0.17 -0.05 0.06 11 6 -0.01 -0.07 0.04 -0.02 -0.00 0.01 -0.04 0.04 -0.00 12 1 -0.37 0.25 -0.09 0.10 -0.08 0.03 0.41 -0.29 0.12 13 1 0.31 0.03 -0.33 0.16 0.02 -0.18 0.10 0.02 -0.12 14 1 0.17 0.55 -0.02 0.02 0.08 0.00 -0.07 -0.19 0.01 15 6 -0.01 -0.01 -0.02 0.02 -0.06 0.00 -0.00 0.02 0.01 16 1 0.03 0.09 -0.01 0.15 0.36 -0.00 -0.06 -0.14 0.00 17 1 0.06 0.05 0.18 0.03 0.01 0.09 -0.04 -0.03 -0.11 18 1 0.06 -0.06 0.02 -0.38 0.32 -0.13 0.11 -0.09 0.04 19 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 20 1 0.00 0.00 0.00 -0.03 -0.06 -0.02 0.02 0.04 0.01 21 1 0.10 0.01 0.02 0.11 0.01 0.02 0.18 0.02 0.03 22 1 0.03 -0.05 0.11 0.03 -0.06 0.13 0.05 -0.09 0.21 23 1 0.05 0.06 0.14 0.11 0.12 0.27 0.19 0.21 0.49 24 1 0.08 -0.06 0.03 0.11 -0.08 0.04 0.19 -0.14 0.07 64 65 66 A A A Frequencies -- 3133.8870 3135.5199 3139.5166 Red. masses -- 1.1007 1.1003 1.0892 Frc consts -- 6.3690 6.3735 6.3252 IR Inten -- 42.4554 12.4301 26.7848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.02 -0.02 -0.01 -0.03 -0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 3 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.03 -0.08 -0.02 4 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 1 -0.00 -0.02 0.01 0.00 0.01 -0.00 -0.01 -0.02 0.01 8 6 0.02 -0.01 -0.02 -0.01 0.00 0.01 0.01 -0.00 -0.01 9 1 -0.17 0.07 0.23 0.07 -0.03 -0.10 -0.08 0.03 0.11 10 1 -0.11 0.03 -0.04 0.05 -0.02 0.02 0.01 -0.00 0.00 11 6 0.03 0.00 -0.02 0.06 -0.01 -0.03 0.00 -0.00 0.00 12 1 -0.10 0.08 -0.03 -0.38 0.28 -0.12 -0.01 0.01 -0.00 13 1 -0.21 -0.03 0.23 -0.40 -0.06 0.44 -0.00 -0.00 0.00 14 1 -0.02 -0.08 0.00 0.00 -0.04 -0.00 0.00 0.01 -0.00 15 6 -0.05 0.02 -0.06 0.02 -0.01 0.03 -0.00 -0.00 -0.01 16 1 -0.01 0.02 -0.01 0.01 0.00 0.01 0.01 0.02 -0.00 17 1 0.19 0.15 0.56 -0.09 -0.07 -0.27 0.03 0.02 0.08 18 1 0.39 -0.35 0.13 -0.21 0.19 -0.07 0.02 -0.02 0.01 19 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 -0.04 -0.10 -0.03 0.01 0.03 0.01 0.35 0.87 0.27 21 1 0.05 0.01 0.01 0.08 0.01 0.01 0.09 0.01 0.01 22 1 0.02 -0.03 0.07 0.02 -0.04 0.10 -0.00 0.00 -0.01 23 1 0.10 0.11 0.24 0.13 0.15 0.34 -0.01 -0.01 -0.01 24 1 0.08 -0.06 0.03 0.11 -0.08 0.04 0.02 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 138.10447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 965.148931 1292.675450 1464.804884 X 0.997613 0.068322 -0.010025 Y -0.067585 0.995834 0.061207 Z 0.014165 -0.060384 0.998075 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08974 0.06700 0.05913 Rotational constants (GHZ): 1.86991 1.39613 1.23207 Zero-point vibrational energy 564097.3 (Joules/Mol) 134.82249 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 137.25 265.96 282.11 318.20 333.56 (Kelvin) 410.31 453.08 531.65 612.39 644.64 693.20 774.47 926.39 1025.28 1085.46 1130.37 1199.54 1211.48 1275.95 1284.54 1327.85 1367.97 1392.03 1396.25 1406.84 1474.00 1487.76 1522.74 1557.04 1633.78 1671.85 1699.10 1722.57 1758.75 1790.80 1812.15 1830.41 1871.98 1895.20 1924.13 1943.27 1958.72 2045.89 2079.09 2173.79 2181.39 2195.00 2201.11 2210.98 2220.16 2242.91 2646.65 4386.52 4392.70 4410.26 4419.24 4423.55 4455.74 4468.74 4481.16 4487.27 4491.69 4498.44 4508.96 4511.31 4517.06 Zero-point correction= 0.214853 (Hartree/Particle) Thermal correction to Energy= 0.224022 Thermal correction to Enthalpy= 0.224966 Thermal correction to Gibbs Free Energy= 0.181467 Sum of electronic and zero-point Energies= -426.393416 Sum of electronic and thermal Energies= -426.384248 Sum of electronic and thermal Enthalpies= -426.383304 Sum of electronic and thermal Free Energies= -426.426802 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 140.576 37.085 91.551 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.680 Rotational 0.889 2.981 28.993 Vibrational 138.798 31.123 21.878 Vibration 1 0.603 1.952 3.546 Vibration 2 0.631 1.861 2.279 Vibration 3 0.636 1.845 2.170 Vibration 4 0.648 1.809 1.950 Vibration 5 0.653 1.792 1.865 Vibration 6 0.683 1.701 1.502 Vibration 7 0.702 1.645 1.336 Vibration 8 0.742 1.535 1.082 Vibration 9 0.787 1.414 0.873 Vibration 10 0.807 1.365 0.802 Vibration 11 0.838 1.290 0.705 Vibration 12 0.893 1.165 0.569 Q Log10(Q) Ln(Q) Total Bot 0.339619D-83 -83.469008 -192.194492 Total V=0 0.227284D+16 15.356569 35.359806 Vib (Bot) 0.110014D-96 -96.958550 -223.255313 Vib (Bot) 1 0.215322D+01 0.333088 0.766964 Vib (Bot) 2 0.108471D+01 0.035313 0.081310 Vib (Bot) 3 0.101845D+01 0.007938 0.018278 Vib (Bot) 4 0.893952D+00 -0.048686 -0.112103 Vib (Bot) 5 0.848886D+00 -0.071151 -0.163830 Vib (Bot) 6 0.672328D+00 -0.172419 -0.397009 Vib (Bot) 7 0.598759D+00 -0.222748 -0.512896 Vib (Bot) 8 0.492858D+00 -0.307278 -0.707535 Vib (Bot) 9 0.410757D+00 -0.386416 -0.889755 Vib (Bot) 10 0.383350D+00 -0.416405 -0.958807 Vib (Bot) 11 0.346597D+00 -0.460175 -1.059592 Vib (Bot) 12 0.294808D+00 -0.530460 -1.221430 Vib (V=0) 0.736251D+02 1.867026 4.298986 Vib (V=0) 1 0.271051D+01 0.433051 0.997137 Vib (V=0) 2 0.169440D+01 0.229016 0.527328 Vib (V=0) 3 0.163456D+01 0.213402 0.491375 Vib (V=0) 4 0.152428D+01 0.183065 0.421522 Vib (V=0) 5 0.148519D+01 0.171783 0.395546 Vib (V=0) 6 0.133787D+01 0.126414 0.291078 Vib (V=0) 7 0.128007D+01 0.107234 0.246916 Vib (V=0) 8 0.120207D+01 0.079931 0.184049 Vib (V=0) 9 0.114709D+01 0.059596 0.137225 Vib (V=0) 10 0.113005D+01 0.053096 0.122258 Vib (V=0) 11 0.110838D+01 0.044690 0.102902 Vib (V=0) 12 0.108044D+01 0.033601 0.077369 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.637919D+08 7.804765 17.971137 Rotational 0.483924D+06 5.684777 13.089684 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024634 -0.000016545 0.000004771 2 6 -0.000011184 -0.000000818 -0.000018425 3 6 0.000016643 0.000031725 0.000003142 4 6 0.000013396 0.000002547 -0.000009053 5 6 -0.000008483 -0.000013855 -0.000005625 6 6 -0.000006392 0.000002202 -0.000001018 7 1 -0.000002352 -0.000002024 -0.000002630 8 6 0.000027143 -0.000002179 0.000011781 9 1 0.000007927 0.000001124 0.000002883 10 1 -0.000005570 -0.000005246 -0.000000359 11 6 -0.000009461 -0.000000961 0.000004046 12 1 0.000004402 -0.000001285 0.000000094 13 1 -0.000004328 0.000000507 -0.000003027 14 1 0.000003004 -0.000000472 0.000000962 15 6 0.000003716 0.000011308 -0.000005102 16 1 -0.000000527 0.000000777 0.000006846 17 1 0.000008854 0.000004001 0.000003092 18 1 0.000008523 -0.000001368 0.000004020 19 8 -0.000007512 0.000002650 -0.000003345 20 1 -0.000001228 -0.000000113 0.000002024 21 1 -0.000007574 -0.000000082 0.000001232 22 1 -0.000004445 -0.000004171 -0.000000439 23 1 -0.000008751 -0.000006352 0.000004084 24 1 0.000008832 -0.000001372 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031725 RMS 0.000008552 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025467 RMS 0.000004983 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 --- 0.00167 0.00258 0.00320 0.00580 0.01434 Eigenvalues --- 0.01700 0.01966 0.02040 0.02967 0.03467 Eigenvalues --- 0.03577 0.03982 0.04120 0.04363 0.04476 Eigenvalues --- 0.04491 0.04659 0.04687 0.04822 0.04921 Eigenvalues --- 0.04988 0.05287 0.06005 0.06055 0.06146 Eigenvalues --- 0.06510 0.07480 0.08091 0.08359 0.08839 Eigenvalues --- 0.10148 0.10488 0.11887 0.12231 0.12756 Eigenvalues --- 0.14874 0.15341 0.15599 0.16016 0.18264 Eigenvalues --- 0.18366 0.19223 0.20633 0.21329 0.21794 Eigenvalues --- 0.23803 0.24785 0.25275 0.27141 0.27918 Eigenvalues --- 0.30277 0.33296 0.33484 0.33576 0.33661 Eigenvalues --- 0.33710 0.33953 0.34013 0.34185 0.34262 Eigenvalues --- 0.34521 0.34701 0.34860 0.34892 0.35028 Eigenvalues --- 0.86659 Angle between quadratic step and forces= 72.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026302 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95360 -0.00001 0.00000 -0.00006 -0.00006 2.95354 R2 2.92568 0.00002 0.00000 0.00008 0.00008 2.92576 R3 2.06496 0.00001 0.00000 0.00001 0.00001 2.06497 R4 2.07034 -0.00000 0.00000 -0.00001 -0.00001 2.07033 R5 2.95047 0.00003 0.00000 0.00010 0.00010 2.95056 R6 2.06962 0.00000 0.00000 0.00001 0.00001 2.06963 R7 2.06904 0.00000 0.00000 0.00001 0.00001 2.06905 R8 2.88406 0.00001 0.00000 0.00007 0.00007 2.88412 R9 2.91932 -0.00001 0.00000 -0.00006 -0.00006 2.91926 R10 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R11 2.93324 -0.00001 0.00000 -0.00001 -0.00001 2.93323 R12 2.29176 -0.00001 0.00000 -0.00000 -0.00000 2.29176 R13 2.95387 -0.00001 0.00000 -0.00002 -0.00002 2.95386 R14 2.90636 0.00001 0.00000 -0.00001 -0.00001 2.90635 R15 2.91898 0.00001 0.00000 0.00007 0.00007 2.91904 R16 2.06861 0.00000 0.00000 0.00000 0.00000 2.06862 R17 2.93109 0.00002 0.00000 0.00008 0.00008 2.93117 R18 2.06742 0.00001 0.00000 0.00001 0.00001 2.06743 R19 2.07079 -0.00000 0.00000 -0.00001 -0.00001 2.07078 R20 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 R21 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 R22 2.07275 -0.00000 0.00000 0.00000 0.00000 2.07275 R23 2.07249 -0.00001 0.00000 -0.00002 -0.00002 2.07248 R24 2.06809 0.00001 0.00000 0.00001 0.00001 2.06811 R25 2.06899 0.00001 0.00000 0.00002 0.00002 2.06901 A1 1.79966 -0.00000 0.00000 0.00001 0.00001 1.79967 A2 1.97174 -0.00000 0.00000 -0.00002 -0.00002 1.97172 A3 1.93321 -0.00000 0.00000 -0.00001 -0.00001 1.93320 A4 1.98096 0.00001 0.00000 0.00009 0.00009 1.98105 A5 1.91370 -0.00000 0.00000 -0.00012 -0.00012 1.91358 A6 1.86519 0.00000 0.00000 0.00004 0.00004 1.86524 A7 1.80419 0.00000 0.00000 -0.00000 -0.00000 1.80418 A8 1.94816 0.00000 0.00000 0.00004 0.00004 1.94820 A9 1.97321 -0.00000 0.00000 -0.00003 -0.00003 1.97318 A10 1.91286 -0.00000 0.00000 0.00006 0.00006 1.91292 A11 1.95504 0.00000 0.00000 -0.00004 -0.00004 1.95500 A12 1.87095 -0.00000 0.00000 -0.00003 -0.00003 1.87092 A13 1.84602 -0.00001 0.00000 -0.00021 -0.00021 1.84581 A14 1.76702 0.00001 0.00000 0.00006 0.00006 1.76708 A15 2.00347 0.00000 0.00000 0.00000 0.00000 2.00347 A16 1.75953 -0.00000 0.00000 0.00005 0.00005 1.75958 A17 1.98082 0.00000 0.00000 0.00001 0.00001 1.98083 A18 2.07414 -0.00000 0.00000 0.00007 0.00007 2.07421 A19 1.86494 0.00000 0.00000 0.00003 0.00003 1.86497 A20 2.22661 -0.00000 0.00000 -0.00003 -0.00003 2.22658 A21 2.19153 -0.00000 0.00000 -0.00001 -0.00001 2.19152 A22 1.75210 0.00000 0.00000 -0.00004 -0.00004 1.75206 A23 1.92673 0.00000 0.00000 0.00011 0.00011 1.92684 A24 1.91087 -0.00001 0.00000 -0.00010 -0.00010 1.91077 A25 2.03206 -0.00001 0.00000 -0.00002 -0.00002 2.03204 A26 1.95024 -0.00000 0.00000 -0.00002 -0.00002 1.95022 A27 1.88692 0.00001 0.00000 0.00006 0.00006 1.88698 A28 1.93491 -0.00000 0.00000 0.00000 0.00000 1.93491 A29 1.98571 -0.00000 0.00000 -0.00003 -0.00003 1.98568 A30 1.74667 0.00001 0.00000 0.00004 0.00004 1.74672 A31 1.97262 -0.00000 0.00000 0.00000 0.00000 1.97263 A32 1.78228 -0.00000 0.00000 -0.00002 -0.00002 1.78226 A33 2.02029 -0.00000 0.00000 0.00001 0.00001 2.02030 A34 1.65406 -0.00000 0.00000 -0.00001 -0.00001 1.65405 A35 1.98226 0.00000 0.00000 0.00002 0.00002 1.98228 A36 1.96656 -0.00000 0.00000 -0.00004 -0.00004 1.96652 A37 1.99817 0.00001 0.00000 0.00005 0.00005 1.99822 A38 1.96645 -0.00000 0.00000 -0.00006 -0.00006 1.96639 A39 1.89057 0.00000 0.00000 0.00003 0.00003 1.89060 A40 1.91062 -0.00000 0.00000 0.00001 0.00001 1.91063 A41 1.97002 0.00000 0.00000 0.00002 0.00002 1.97003 A42 1.93296 -0.00000 0.00000 -0.00004 -0.00004 1.93292 A43 1.87126 0.00000 0.00000 0.00005 0.00005 1.87131 A44 1.88980 0.00000 0.00000 -0.00001 -0.00001 1.88979 A45 1.88656 -0.00000 0.00000 -0.00002 -0.00002 1.88654 A46 1.92048 -0.00000 0.00000 -0.00002 -0.00002 1.92046 A47 1.97042 0.00001 0.00000 0.00006 0.00006 1.97048 A48 1.91777 0.00001 0.00000 0.00002 0.00002 1.91779 A49 1.88179 -0.00000 0.00000 0.00001 0.00001 1.88180 A50 1.89070 -0.00000 0.00000 -0.00001 -0.00001 1.89069 A51 1.88048 -0.00001 0.00000 -0.00006 -0.00006 1.88042 D1 0.07728 -0.00000 0.00000 -0.00003 -0.00003 0.07726 D2 2.13183 0.00000 0.00000 0.00006 0.00006 2.13189 D3 -2.04029 -0.00000 0.00000 0.00004 0.00004 -2.04026 D4 2.22262 0.00000 0.00000 0.00008 0.00008 2.22270 D5 -2.00602 0.00000 0.00000 0.00017 0.00017 -2.00585 D6 0.10504 0.00000 0.00000 0.00014 0.00014 0.10519 D7 -1.96873 0.00001 0.00000 0.00011 0.00011 -1.96862 D8 0.08581 0.00001 0.00000 0.00020 0.00020 0.08601 D9 2.19687 0.00000 0.00000 0.00018 0.00018 2.19705 D10 1.18999 0.00000 0.00000 0.00006 0.00006 1.19005 D11 -2.84700 0.00000 0.00000 0.00004 0.00004 -2.84695 D12 -0.68119 0.00001 0.00000 0.00007 0.00007 -0.68112 D13 -0.94920 0.00000 0.00000 0.00004 0.00004 -0.94917 D14 1.29700 0.00000 0.00000 0.00001 0.00001 1.29702 D15 -2.82038 0.00001 0.00000 0.00004 0.00004 -2.82034 D16 -3.03346 0.00000 0.00000 0.00001 0.00001 -3.03346 D17 -0.78726 -0.00000 0.00000 -0.00001 -0.00001 -0.78728 D18 1.37854 0.00000 0.00000 0.00001 0.00001 1.37855 D19 -1.27138 0.00000 0.00000 -0.00001 -0.00001 -1.27139 D20 0.55716 0.00000 0.00000 0.00001 0.00001 0.55716 D21 2.81405 0.00000 0.00000 0.00014 0.00014 2.81419 D22 2.93272 0.00000 0.00000 -0.00008 -0.00008 2.93264 D23 -1.52192 -0.00000 0.00000 -0.00006 -0.00006 -1.52199 D24 0.73497 0.00000 0.00000 0.00007 0.00007 0.73504 D25 0.85842 0.00000 0.00000 -0.00007 -0.00007 0.85835 D26 2.68695 -0.00000 0.00000 -0.00005 -0.00005 2.68691 D27 -1.33934 0.00000 0.00000 0.00008 0.00008 -1.33926 D28 1.25651 0.00000 0.00000 0.00028 0.00028 1.25679 D29 -1.86969 0.00000 0.00000 0.00051 0.00051 -1.86919 D30 -0.57751 -0.00000 0.00000 0.00026 0.00026 -0.57725 D31 2.57947 -0.00000 0.00000 0.00048 0.00048 2.57996 D32 -2.81511 -0.00000 0.00000 0.00013 0.00013 -2.81498 D33 0.34187 0.00000 0.00000 0.00036 0.00036 0.34223 D34 -0.96134 0.00001 0.00000 0.00006 0.00006 -0.96128 D35 -3.04448 0.00000 0.00000 0.00000 0.00000 -3.04448 D36 1.08072 0.00000 0.00000 -0.00002 -0.00002 1.08070 D37 0.93524 0.00000 0.00000 -0.00013 -0.00013 0.93511 D38 -1.14789 -0.00000 0.00000 -0.00019 -0.00019 -1.14808 D39 2.97730 -0.00000 0.00000 -0.00021 -0.00021 2.97709 D40 3.11068 0.00000 0.00000 -0.00004 -0.00004 3.11065 D41 1.02755 -0.00000 0.00000 -0.00010 -0.00010 1.02746 D42 -1.13044 -0.00000 0.00000 -0.00012 -0.00012 -1.13056 D43 -0.03291 -0.00000 0.00000 -0.00032 -0.00032 -0.03323 D44 -2.18715 0.00000 0.00000 -0.00033 -0.00033 -2.18747 D45 2.02075 -0.00001 0.00000 -0.00040 -0.00040 2.02035 D46 3.09369 -0.00001 0.00000 -0.00054 -0.00054 3.09315 D47 0.93945 0.00000 0.00000 -0.00054 -0.00054 0.93890 D48 -1.13584 -0.00001 0.00000 -0.00062 -0.00062 -1.13646 D49 -1.21452 -0.00000 0.00000 0.00019 0.00019 -1.21433 D50 2.81544 -0.00000 0.00000 0.00023 0.00023 2.81567 D51 0.63313 0.00000 0.00000 0.00023 0.00023 0.63336 D52 0.86462 -0.00000 0.00000 0.00028 0.00028 0.86490 D53 -1.38861 0.00000 0.00000 0.00033 0.00033 -1.38828 D54 2.71227 0.00000 0.00000 0.00032 0.00032 2.71259 D55 3.04429 0.00000 0.00000 0.00034 0.00034 3.04462 D56 0.79106 0.00001 0.00000 0.00038 0.00038 0.79144 D57 -1.39125 0.00001 0.00000 0.00038 0.00038 -1.39087 D58 -1.11413 -0.00000 0.00000 0.00041 0.00041 -1.11372 D59 0.96859 0.00000 0.00000 0.00049 0.00049 0.96908 D60 3.08655 0.00000 0.00000 0.00044 0.00044 3.08699 D61 -3.09600 -0.00000 0.00000 0.00040 0.00040 -3.09560 D62 -1.01328 0.00000 0.00000 0.00048 0.00048 -1.01280 D63 1.10468 0.00000 0.00000 0.00043 0.00043 1.10511 D64 0.97568 -0.00000 0.00000 0.00038 0.00038 0.97606 D65 3.05840 0.00000 0.00000 0.00047 0.00047 3.05886 D66 -1.10683 0.00000 0.00000 0.00042 0.00042 -1.10641 D67 3.08869 0.00000 0.00000 0.00030 0.00030 3.08899 D68 -1.09130 0.00000 0.00000 0.00033 0.00033 -1.09097 D69 1.00831 0.00000 0.00000 0.00030 0.00030 1.00861 D70 -1.26932 -0.00000 0.00000 0.00018 0.00018 -1.26914 D71 0.83387 0.00000 0.00000 0.00022 0.00022 0.83408 D72 2.93348 -0.00000 0.00000 0.00019 0.00019 2.93367 D73 0.98893 -0.00000 0.00000 0.00019 0.00019 0.98912 D74 3.09212 -0.00000 0.00000 0.00023 0.00023 3.09235 D75 -1.09145 -0.00000 0.00000 0.00020 0.00020 -1.09125 D76 1.01197 -0.00001 0.00000 -0.00008 -0.00008 1.01189 D77 3.08230 -0.00000 0.00000 -0.00005 -0.00005 3.08225 D78 -1.03019 -0.00000 0.00000 -0.00002 -0.00002 -1.03020 D79 -0.97919 -0.00001 0.00000 -0.00009 -0.00009 -0.97928 D80 1.09114 -0.00000 0.00000 -0.00006 -0.00006 1.09108 D81 -3.02135 0.00000 0.00000 -0.00002 -0.00002 -3.02137 D82 -3.12961 -0.00000 0.00000 -0.00009 -0.00009 -3.12969 D83 -1.05927 0.00000 0.00000 -0.00006 -0.00006 -1.05933 D84 1.11143 0.00000 0.00000 -0.00002 -0.00002 1.11141 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001355 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-2.239647D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.563 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5482 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,24) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5613 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0952 -DE/DX = 0.0 ! ! R7 R(2,22) 1.0949 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5262 -DE/DX = 0.0 ! ! R9 R(3,8) 1.5448 -DE/DX = 0.0 ! ! R10 R(3,20) 1.0914 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5522 -DE/DX = 0.0 ! ! R12 R(4,19) 1.2127 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5631 -DE/DX = 0.0 ! ! R14 R(5,11) 1.538 -DE/DX = 0.0 ! ! R15 R(5,15) 1.5447 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0947 -DE/DX = 0.0 ! ! R17 R(6,8) 1.5511 -DE/DX = 0.0 ! ! R18 R(8,9) 1.094 -DE/DX = 0.0 ! ! R19 R(8,10) 1.0958 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0947 -DE/DX = 0.0 ! ! R21 R(11,13) 1.094 -DE/DX = 0.0 ! ! R22 R(11,14) 1.0969 -DE/DX = 0.0 ! ! R23 R(15,16) 1.0967 -DE/DX = 0.0 ! ! R24 R(15,17) 1.0944 -DE/DX = 0.0 ! ! R25 R(15,18) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.1132 -DE/DX = 0.0 ! ! A2 A(2,1,23) 112.9726 -DE/DX = 0.0 ! ! A3 A(2,1,24) 110.7646 -DE/DX = 0.0 ! ! A4 A(6,1,23) 113.5004 -DE/DX = 0.0 ! ! A5 A(6,1,24) 109.6471 -DE/DX = 0.0 ! ! A6 A(23,1,24) 106.8676 -DE/DX = 0.0 ! ! A7 A(1,2,3) 103.3722 -DE/DX = 0.0 ! ! A8 A(1,2,21) 111.6215 -DE/DX = 0.0 ! ! A9 A(1,2,22) 113.0568 -DE/DX = 0.0 ! ! A10 A(3,2,21) 109.5988 -DE/DX = 0.0 ! ! A11 A(3,2,22) 112.0156 -DE/DX = 0.0 ! ! A12 A(21,2,22) 107.1974 -DE/DX = 0.0 ! ! A13 A(2,3,4) 105.7692 -DE/DX = 0.0 ! ! A14 A(2,3,8) 101.2429 -DE/DX = 0.0 ! ! A15 A(2,3,20) 114.7901 -DE/DX = 0.0 ! ! A16 A(4,3,8) 100.8135 -DE/DX = 0.0 ! ! A17 A(4,3,20) 113.4924 -DE/DX = 0.0 ! ! A18 A(8,3,20) 118.8393 -DE/DX = 0.0 ! ! A19 A(3,4,5) 106.8531 -DE/DX = 0.0 ! ! A20 A(3,4,19) 127.5752 -DE/DX = 0.0 ! ! A21 A(5,4,19) 125.5654 -DE/DX = 0.0 ! ! A22 A(4,5,6) 100.3879 -DE/DX = 0.0 ! ! A23 A(4,5,11) 110.3935 -DE/DX = 0.0 ! ! A24 A(4,5,15) 109.4849 -DE/DX = 0.0 ! ! A25 A(6,5,11) 116.4282 -DE/DX = 0.0 ! ! A26 A(6,5,15) 111.7407 -DE/DX = 0.0 ! ! A27 A(11,5,15) 108.1124 -DE/DX = 0.0 ! ! A28 A(1,6,5) 110.862 -DE/DX = 0.0 ! ! A29 A(1,6,7) 113.773 -DE/DX = 0.0 ! ! A30 A(1,6,8) 100.0769 -DE/DX = 0.0 ! ! A31 A(5,6,7) 113.0229 -DE/DX = 0.0 ! ! A32 A(5,6,8) 102.1171 -DE/DX = 0.0 ! ! A33 A(7,6,8) 115.7542 -DE/DX = 0.0 ! ! A34 A(3,8,6) 94.7707 -DE/DX = 0.0 ! ! A35 A(3,8,9) 113.5753 -DE/DX = 0.0 ! ! A36 A(3,8,10) 112.6754 -DE/DX = 0.0 ! ! A37 A(6,8,9) 114.4866 -DE/DX = 0.0 ! ! A38 A(6,8,10) 112.669 -DE/DX = 0.0 ! ! A39 A(9,8,10) 108.3216 -DE/DX = 0.0 ! ! A40 A(5,11,12) 109.4705 -DE/DX = 0.0 ! ! A41 A(5,11,13) 112.8737 -DE/DX = 0.0 ! ! A42 A(5,11,14) 110.7505 -DE/DX = 0.0 ! ! A43 A(12,11,13) 107.2153 -DE/DX = 0.0 ! ! A44 A(12,11,14) 108.2778 -DE/DX = 0.0 ! ! A45 A(13,11,14) 108.0918 -DE/DX = 0.0 ! ! A46 A(5,15,16) 110.0355 -DE/DX = 0.0 ! ! A47 A(5,15,17) 112.8969 -DE/DX = 0.0 ! ! A48 A(5,15,18) 109.8801 -DE/DX = 0.0 ! ! A49 A(16,15,17) 107.8187 -DE/DX = 0.0 ! ! A50 A(16,15,18) 108.3292 -DE/DX = 0.0 ! ! A51 A(17,15,18) 107.7436 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 4.4281 -DE/DX = 0.0 ! ! D2 D(6,1,2,21) 122.1447 -DE/DX = 0.0 ! ! D3 D(6,1,2,22) -116.9002 -DE/DX = 0.0 ! ! D4 D(23,1,2,3) 127.3469 -DE/DX = 0.0 ! ! D5 D(23,1,2,21) -114.9365 -DE/DX = 0.0 ! ! D6 D(23,1,2,22) 6.0186 -DE/DX = 0.0 ! ! D7 D(24,1,2,3) -112.8 -DE/DX = 0.0 ! ! D8 D(24,1,2,21) 4.9166 -DE/DX = 0.0 ! ! D9 D(24,1,2,22) 125.8717 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 68.1811 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -163.1209 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -39.0294 -DE/DX = 0.0 ! ! D13 D(23,1,6,5) -54.3852 -DE/DX = 0.0 ! ! D14 D(23,1,6,7) 74.3127 -DE/DX = 0.0 ! ! D15 D(23,1,6,8) -161.5957 -DE/DX = 0.0 ! ! D16 D(24,1,6,5) -173.8047 -DE/DX = 0.0 ! ! D17 D(24,1,6,7) -45.1068 -DE/DX = 0.0 ! ! D18 D(24,1,6,8) 78.9847 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -72.8449 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) 31.9227 -DE/DX = 0.0 ! ! D21 D(1,2,3,20) 161.2329 -DE/DX = 0.0 ! ! D22 D(21,2,3,4) 168.0326 -DE/DX = 0.0 ! ! D23 D(21,2,3,8) -87.1998 -DE/DX = 0.0 ! ! D24 D(21,2,3,20) 42.1105 -DE/DX = 0.0 ! ! D25 D(22,2,3,4) 49.1836 -DE/DX = 0.0 ! ! D26 D(22,2,3,8) 153.9512 -DE/DX = 0.0 ! ! D27 D(22,2,3,20) -76.7385 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 71.9925 -DE/DX = 0.0 ! ! D29 D(2,3,4,19) -107.1255 -DE/DX = 0.0 ! ! D30 D(8,3,4,5) -33.089 -DE/DX = 0.0 ! ! D31 D(8,3,4,19) 147.793 -DE/DX = 0.0 ! ! D32 D(20,3,4,5) -161.2941 -DE/DX = 0.0 ! ! D33 D(20,3,4,19) 19.5879 -DE/DX = 0.0 ! ! D34 D(2,3,8,6) -55.0809 -DE/DX = 0.0 ! ! D35 D(2,3,8,9) -174.4356 -DE/DX = 0.0 ! ! D36 D(2,3,8,10) 61.9206 -DE/DX = 0.0 ! ! D37 D(4,3,8,6) 53.5855 -DE/DX = 0.0 ! ! D38 D(4,3,8,9) -65.7692 -DE/DX = 0.0 ! ! D39 D(4,3,8,10) 170.587 -DE/DX = 0.0 ! ! D40 D(20,3,8,6) 178.2291 -DE/DX = 0.0 ! ! D41 D(20,3,8,9) 58.8743 -DE/DX = 0.0 ! ! D42 D(20,3,8,10) -64.7694 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -1.8854 -DE/DX = 0.0 ! ! D44 D(3,4,5,11) -125.3143 -DE/DX = 0.0 ! ! D45 D(3,4,5,15) 115.7806 -DE/DX = 0.0 ! ! D46 D(19,4,5,6) 177.2553 -DE/DX = 0.0 ! ! D47 D(19,4,5,11) 53.8263 -DE/DX = 0.0 ! ! D48 D(19,4,5,15) -65.0787 -DE/DX = 0.0 ! ! D49 D(4,5,6,1) -69.587 -DE/DX = 0.0 ! ! D50 D(4,5,6,7) 161.3128 -DE/DX = 0.0 ! ! D51 D(4,5,6,8) 36.2757 -DE/DX = 0.0 ! ! D52 D(11,5,6,1) 49.5388 -DE/DX = 0.0 ! ! D53 D(11,5,6,7) -79.5614 -DE/DX = 0.0 ! ! D54 D(11,5,6,8) 155.4015 -DE/DX = 0.0 ! ! D55 D(15,5,6,1) 174.4248 -DE/DX = 0.0 ! ! D56 D(15,5,6,7) 45.3246 -DE/DX = 0.0 ! ! D57 D(15,5,6,8) -79.7125 -DE/DX = 0.0 ! ! D58 D(4,5,11,12) -63.8348 -DE/DX = 0.0 ! ! D59 D(4,5,11,13) 55.4964 -DE/DX = 0.0 ! ! D60 D(4,5,11,14) 176.8463 -DE/DX = 0.0 ! ! D61 D(6,5,11,12) -177.3877 -DE/DX = 0.0 ! ! D62 D(6,5,11,13) -58.0565 -DE/DX = 0.0 ! ! D63 D(6,5,11,14) 63.2934 -DE/DX = 0.0 ! ! D64 D(15,5,11,12) 55.9021 -DE/DX = 0.0 ! ! D65 D(15,5,11,13) 175.2332 -DE/DX = 0.0 ! ! D66 D(15,5,11,14) -63.4168 -DE/DX = 0.0 ! ! D67 D(4,5,15,16) 176.9689 -DE/DX = 0.0 ! ! D68 D(4,5,15,17) -62.5271 -DE/DX = 0.0 ! ! D69 D(4,5,15,18) 57.772 -DE/DX = 0.0 ! ! D70 D(6,5,15,16) -72.7268 -DE/DX = 0.0 ! ! D71 D(6,5,15,17) 47.7772 -DE/DX = 0.0 ! ! D72 D(6,5,15,18) 168.0763 -DE/DX = 0.0 ! ! D73 D(11,5,15,16) 56.6616 -DE/DX = 0.0 ! ! D74 D(11,5,15,17) 177.1656 -DE/DX = 0.0 ! ! D75 D(11,5,15,18) -62.5353 -DE/DX = 0.0 ! ! D76 D(1,6,8,3) 57.9814 -DE/DX = 0.0 ! ! D77 D(1,6,8,9) 176.6028 -DE/DX = 0.0 ! ! D78 D(1,6,8,10) -59.0253 -DE/DX = 0.0 ! ! D79 D(5,6,8,3) -56.1037 -DE/DX = 0.0 ! ! D80 D(5,6,8,9) 62.5176 -DE/DX = 0.0 ! ! D81 D(5,6,8,10) -173.1105 -DE/DX = 0.0 ! ! D82 D(7,6,8,3) -179.3132 -DE/DX = 0.0 ! ! D83 D(7,6,8,9) -60.6919 -DE/DX = 0.0 ! ! D84 D(7,6,8,10) 63.68 -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 0.113641D+01 0.288847D+01 0.963489D+01 x -0.332884D+00 -0.846107D+00 -0.282231D+01 y 0.778925D+00 0.197983D+01 0.660400D+01 z -0.757556D+00 -0.192552D+01 -0.642283D+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 0.883774D+02 0.130962D+02 0.145715D+02 aniso 0.127723D+02 0.189266D+01 0.210587D+01 xx 0.861564D+02 0.127671D+02 0.142053D+02 yx -0.636501D+01 -0.943198D+00 -0.104945D+01 yy 0.916215D+02 0.135769D+02 0.151063D+02 zx -0.150192D+01 -0.222562D+00 -0.247633D+00 zy 0.183202D+01 0.271478D+00 0.302060D+00 zz 0.873543D+02 0.129446D+02 0.144028D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02719014 -0.00891650 0.01012842 6 -0.84458597 -2.04799275 -1.96415434 6 1.70059087 -2.82007740 -3.24134182 6 2.43964198 -0.59680718 -4.92320090 6 3.29152363 1.57147320 -3.14085783 6 2.83431882 0.30890789 -0.50983741 1 3.86215902 1.24103013 1.02438630 6 3.57411134 -2.47944180 -1.02857936 1 5.55057331 -2.75534826 -1.56865554 1 3.15606123 -3.72682397 0.57062255 6 1.77952401 3.99095443 -3.69483718 1 2.19582690 4.63986956 -5.61447760 1 -0.26459637 3.70623979 -3.57502444 1 2.29787074 5.49997275 -2.37178417 6 6.11833864 2.14557441 -3.58801328 1 6.71329913 3.74363697 -2.41011420 1 7.34528505 0.54098352 -3.14427772 1 6.42921582 2.64760233 -5.57094628 8 2.36134818 -0.48862501 -7.21106930 1 1.65545987 -4.62529334 -4.23770649 1 -1.69098030 -3.69983873 -1.04854971 1 -2.21877439 -1.33956623 -3.33916612 1 -1.09518919 1.75030583 -0.15894595 1 -0.31125226 -0.70097166 1.94058774 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.113641D+01 0.288847D+01 0.963489D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.113641D+01 0.288847D+01 0.963489D+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 0.883774D+02 0.130962D+02 0.145715D+02 aniso 0.127723D+02 0.189266D+01 0.210587D+01 xx 0.855892D+02 0.126830D+02 0.141118D+02 yx 0.535309D+01 0.793246D+00 0.882605D+00 yy 0.899916D+02 0.133354D+02 0.148376D+02 zx -0.292250D+01 -0.433070D+00 -0.481855D+00 zy -0.336179D+01 -0.498166D+00 -0.554284D+00 zz 0.895515D+02 0.132702D+02 0.147650D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C9H14O1\BESSELMAN\01-Jan-202 1\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C9H14O (1S,4S)-3,3-dimethylbicyclo[2.2.1]heptan-2-one\\0,1\C,-0.0 146491949,0.0053286403,0.0038759462\C,0.0110983528,0.0119847783,1.5666 281502\C,1.5358029644,0.0043865103,1.9026872857\C,2.0257272701,-1.4033 848518,1.5750155767\C,2.0388050177,-1.5265596473,0.0277627715\C,1.4819 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THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 39 minutes 4.9 seconds. Elapsed time: 0 days 0 hours 3 minutes 16.0 seconds. File lengths (MBytes): RWF= 95 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 1 08:00:28 2021.