Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199218/Gau-1654218.inp" -scrdir="/scratch/webmo-1704971/199218/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1654219. 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 14-Jan-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=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=4,6=6,7=112,11=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; -------------------------------- C7H12O (R)-2-methylcyclohexanone -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 O 5 B8 6 A7 1 D6 0 H 4 B9 3 A8 2 D7 0 C 4 B10 3 A9 2 D8 0 H 11 B11 4 A10 3 D9 0 H 11 B12 4 A11 3 D10 0 H 11 B13 4 A12 3 D11 0 H 3 B14 2 A13 1 D12 0 H 3 B15 2 A14 1 D13 0 H 2 B16 1 A15 6 D14 0 H 2 B17 1 A16 6 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.53498 B2 1.53585 B3 1.53782 B4 1.52323 B5 1.53356 B6 1.11584 B7 1.11515 B8 1.21007 B9 1.11711 B10 1.53653 B11 1.11436 B12 1.11425 B13 1.1146 B14 1.11582 B15 1.11636 B16 1.11615 B17 1.11676 B18 1.11632 B19 1.11667 A1 110.92502 A2 111.68075 A3 110.22651 A4 110.92496 A5 110.27683 A6 110.09648 A7 121.4061 A8 108.63022 A9 111.09343 A10 111.04872 A11 111.19924 A12 111.46044 A13 109.20939 A14 109.53521 A15 109.56946 A16 109.77521 A17 109.3631 A18 110.07666 D1 57.65079 D2 -52.54894 D3 -57.49092 D4 175.33348 D5 -66.15572 D6 131.69827 D7 62.70288 D8 -178.48729 D9 -57.42494 D10 62.48993 D11 -176.89831 D12 -63.37076 D13 179.59361 D14 63.64398 D15 -179.05098 D16 63.20099 D17 -179.35336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.535 estimate D2E/DX2 ! ! R2 R(1,6) 1.5336 estimate D2E/DX2 ! ! R3 R(1,19) 1.1163 estimate D2E/DX2 ! ! R4 R(1,20) 1.1167 estimate D2E/DX2 ! ! R5 R(2,3) 1.5359 estimate D2E/DX2 ! ! R6 R(2,17) 1.1161 estimate D2E/DX2 ! ! R7 R(2,18) 1.1168 estimate D2E/DX2 ! ! R8 R(3,4) 1.5378 estimate D2E/DX2 ! ! R9 R(3,15) 1.1158 estimate D2E/DX2 ! ! R10 R(3,16) 1.1164 estimate D2E/DX2 ! ! R11 R(4,5) 1.5232 estimate D2E/DX2 ! ! R12 R(4,10) 1.1171 estimate D2E/DX2 ! ! R13 R(4,11) 1.5365 estimate D2E/DX2 ! ! R14 R(5,6) 1.5189 estimate D2E/DX2 ! ! R15 R(5,9) 1.2101 estimate D2E/DX2 ! ! R16 R(6,7) 1.1158 estimate D2E/DX2 ! ! R17 R(6,8) 1.1151 estimate D2E/DX2 ! ! R18 R(11,12) 1.1144 estimate D2E/DX2 ! ! R19 R(11,13) 1.1142 estimate D2E/DX2 ! ! R20 R(11,14) 1.1146 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.925 estimate D2E/DX2 ! ! A2 A(2,1,19) 109.3631 estimate D2E/DX2 ! ! A3 A(2,1,20) 110.0767 estimate D2E/DX2 ! ! A4 A(6,1,19) 109.3525 estimate D2E/DX2 ! ! A5 A(6,1,20) 109.9077 estimate D2E/DX2 ! ! A6 A(19,1,20) 107.1335 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.925 estimate D2E/DX2 ! ! A8 A(1,2,17) 109.5695 estimate D2E/DX2 ! ! A9 A(1,2,18) 109.7752 estimate D2E/DX2 ! ! A10 A(3,2,17) 109.5988 estimate D2E/DX2 ! ! A11 A(3,2,18) 109.8287 estimate D2E/DX2 ! ! A12 A(17,2,18) 107.0626 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.6807 estimate D2E/DX2 ! ! A14 A(2,3,15) 109.2094 estimate D2E/DX2 ! ! A15 A(2,3,16) 109.5352 estimate D2E/DX2 ! ! A16 A(4,3,15) 109.3104 estimate D2E/DX2 ! ! A17 A(4,3,16) 109.8653 estimate D2E/DX2 ! ! A18 A(15,3,16) 107.128 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.2265 estimate D2E/DX2 ! ! A20 A(3,4,10) 108.6302 estimate D2E/DX2 ! ! A21 A(3,4,11) 111.0934 estimate D2E/DX2 ! ! A22 A(5,4,10) 105.5969 estimate D2E/DX2 ! ! A23 A(5,4,11) 112.9168 estimate D2E/DX2 ! ! A24 A(10,4,11) 108.1246 estimate D2E/DX2 ! ! A25 A(4,5,6) 115.9254 estimate D2E/DX2 ! ! A26 A(4,5,9) 122.6114 estimate D2E/DX2 ! ! A27 A(6,5,9) 121.4061 estimate D2E/DX2 ! ! A28 A(1,6,5) 111.0403 estimate D2E/DX2 ! ! A29 A(1,6,7) 110.2768 estimate D2E/DX2 ! ! A30 A(1,6,8) 110.0965 estimate D2E/DX2 ! ! A31 A(5,6,7) 110.0415 estimate D2E/DX2 ! ! A32 A(5,6,8) 107.7476 estimate D2E/DX2 ! ! A33 A(7,6,8) 107.5421 estimate D2E/DX2 ! ! A34 A(4,11,12) 111.0487 estimate D2E/DX2 ! ! A35 A(4,11,13) 111.1992 estimate D2E/DX2 ! ! A36 A(4,11,14) 111.4604 estimate D2E/DX2 ! ! A37 A(12,11,13) 107.7018 estimate D2E/DX2 ! ! A38 A(12,11,14) 107.2146 estimate D2E/DX2 ! ! A39 A(13,11,14) 108.0318 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -57.4909 estimate D2E/DX2 ! ! D2 D(6,1,2,17) 63.644 estimate D2E/DX2 ! ! D3 D(6,1,2,18) -179.051 estimate D2E/DX2 ! ! D4 D(19,1,2,3) 63.201 estimate D2E/DX2 ! ! D5 D(19,1,2,17) -175.6641 estimate D2E/DX2 ! ! D6 D(19,1,2,18) -58.3591 estimate D2E/DX2 ! ! D7 D(20,1,2,3) -179.3534 estimate D2E/DX2 ! ! D8 D(20,1,2,17) -58.2185 estimate D2E/DX2 ! ! D9 D(20,1,2,18) 59.0866 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 53.0874 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 175.3335 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -66.1557 estimate D2E/DX2 ! ! D13 D(19,1,6,5) -67.6108 estimate D2E/DX2 ! ! D14 D(19,1,6,7) 54.6353 estimate D2E/DX2 ! ! D15 D(19,1,6,8) 173.1461 estimate D2E/DX2 ! ! D16 D(20,1,6,5) 175.0486 estimate D2E/DX2 ! ! D17 D(20,1,6,7) -62.7054 estimate D2E/DX2 ! ! D18 D(20,1,6,8) 55.8054 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 57.6508 estimate D2E/DX2 ! ! D20 D(1,2,3,15) -63.3708 estimate D2E/DX2 ! ! D21 D(1,2,3,16) 179.5936 estimate D2E/DX2 ! ! D22 D(17,2,3,4) -63.4668 estimate D2E/DX2 ! ! D23 D(17,2,3,15) 175.5116 estimate D2E/DX2 ! ! D24 D(17,2,3,16) 58.476 estimate D2E/DX2 ! ! D25 D(18,2,3,4) 179.1795 estimate D2E/DX2 ! ! D26 D(18,2,3,15) 58.1579 estimate D2E/DX2 ! ! D27 D(18,2,3,16) -58.8777 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -52.5489 estimate D2E/DX2 ! ! D29 D(2,3,4,10) 62.7029 estimate D2E/DX2 ! ! D30 D(2,3,4,11) -178.4873 estimate D2E/DX2 ! ! D31 D(15,3,4,5) 68.4138 estimate D2E/DX2 ! ! D32 D(15,3,4,10) -176.3343 estimate D2E/DX2 ! ! D33 D(15,3,4,11) -57.5245 estimate D2E/DX2 ! ! D34 D(16,3,4,5) -174.3015 estimate D2E/DX2 ! ! D35 D(16,3,4,10) -59.0497 estimate D2E/DX2 ! ! D36 D(16,3,4,11) 59.7601 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 50.3279 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -132.3887 estimate D2E/DX2 ! ! D39 D(10,4,5,6) -66.8222 estimate D2E/DX2 ! ! D40 D(10,4,5,9) 110.4612 estimate D2E/DX2 ! ! D41 D(11,4,5,6) 175.23 estimate D2E/DX2 ! ! D42 D(11,4,5,9) -7.4866 estimate D2E/DX2 ! ! D43 D(3,4,11,12) -57.4249 estimate D2E/DX2 ! ! D44 D(3,4,11,13) 62.4899 estimate D2E/DX2 ! ! D45 D(3,4,11,14) -176.8983 estimate D2E/DX2 ! ! D46 D(5,4,11,12) 178.1456 estimate D2E/DX2 ! ! D47 D(5,4,11,13) -61.9395 estimate D2E/DX2 ! ! D48 D(5,4,11,14) 58.6722 estimate D2E/DX2 ! ! D49 D(10,4,11,12) 61.6884 estimate D2E/DX2 ! ! D50 D(10,4,11,13) -178.3967 estimate D2E/DX2 ! ! D51 D(10,4,11,14) -57.785 estimate D2E/DX2 ! ! D52 D(4,5,6,1) -50.9828 estimate D2E/DX2 ! ! D53 D(4,5,6,7) -173.3654 estimate D2E/DX2 ! ! D54 D(4,5,6,8) 69.6584 estimate D2E/DX2 ! ! D55 D(9,5,6,1) 131.6983 estimate D2E/DX2 ! ! D56 D(9,5,6,7) 9.3156 estimate D2E/DX2 ! ! D57 D(9,5,6,8) -107.6605 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= 120 maximum allowed number of steps= 120. 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 1.534981 3 6 0 1.434561 0.000000 2.083505 4 6 0 2.238304 1.207245 1.572196 5 6 0 2.162880 1.284782 0.052816 6 6 0 0.769830 1.207969 -0.547703 7 1 0 0.835524 1.152604 -1.660228 8 1 0 0.235660 2.152081 -0.289116 9 8 0 3.140554 1.448513 -0.641162 10 1 0 1.753903 2.142258 1.945072 11 6 0 3.681430 1.173846 2.098683 12 1 0 3.700639 1.150862 3.212640 13 1 0 4.223407 0.272064 1.731808 14 1 0 4.253668 2.074776 1.777415 15 1 0 1.946152 -0.941926 1.773488 16 1 0 1.407494 0.007462 3.199513 17 1 0 -0.543772 0.900182 1.908833 18 1 0 -0.550032 -0.895462 1.912814 19 1 0 0.474836 -0.940057 -0.370119 20 1 0 -1.048744 0.011837 -0.383326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534981 0.000000 3 C 2.529616 1.535853 0.000000 4 C 2.989857 2.543389 1.537816 0.000000 5 C 2.516248 2.919851 2.510938 1.523225 0.000000 6 C 1.533560 2.527726 2.970574 2.578834 1.518918 7 H 2.186997 3.497994 3.962686 3.524109 2.171144 8 H 2.184165 2.830957 3.420255 2.892711 2.140864 9 O 3.517436 4.086180 3.525962 2.402336 1.210066 10 H 3.383600 2.798860 2.170348 1.117107 2.117347 11 C 4.397193 3.904946 2.535067 1.536528 2.550269 12 H 5.033912 4.223003 2.781104 2.198332 3.516693 13 H 4.572783 4.236736 2.824070 2.200154 2.844361 14 H 5.055451 4.738899 3.513652 2.203728 2.823070 15 H 2.796425 2.175228 1.115822 2.178258 2.822395 16 H 3.495422 2.179853 1.116361 2.185837 3.479060 17 H 2.179371 1.116146 2.180514 2.819142 3.304343 18 H 2.182486 1.116757 2.183941 3.508877 3.946258 19 H 1.116317 2.176829 2.797329 3.390178 2.824584 20 H 1.116665 2.186299 3.500313 4.007211 3.482116 6 7 8 9 10 6 C 0.000000 7 H 1.115837 0.000000 8 H 1.115147 1.799650 0.000000 9 O 2.384728 2.537562 3.009544 0.000000 10 H 2.838173 3.849808 2.701250 3.015409 0.000000 11 C 3.934709 4.714769 4.304864 2.806197 2.162586 12 H 4.767923 5.652764 5.027008 3.905648 2.525742 13 H 4.242557 4.874322 4.849817 2.861397 3.105086 14 H 4.277225 4.934724 4.518950 2.735095 2.506290 15 H 3.375457 4.172644 4.093042 3.601574 3.094929 16 H 3.986158 5.025493 4.259473 4.453191 2.500194 17 H 2.802651 3.834628 2.646837 4.514134 2.612160 18 H 3.495798 4.345224 3.841006 5.063343 3.812729 19 H 2.175447 2.484695 3.102432 3.589537 4.061623 20 H 2.182879 2.546035 2.497842 4.436297 4.220777 11 12 13 14 15 11 C 0.000000 12 H 1.114360 0.000000 13 H 1.114247 1.799566 0.000000 14 H 1.114605 1.794249 1.803543 0.000000 15 H 2.755618 3.086932 2.580969 3.798044 0.000000 16 H 2.782636 2.562431 3.186462 3.794319 1.795839 17 H 4.238310 4.447222 4.811639 4.940888 3.100226 18 H 4.714006 4.893383 4.917479 5.649441 2.500501 19 H 4.565721 5.254894 4.465324 5.289677 2.599966 20 H 5.466733 6.065063 5.686571 6.086057 3.811943 16 17 18 19 20 16 H 0.000000 17 H 2.504045 0.000000 18 H 2.510533 1.795659 0.000000 19 H 3.809188 3.101236 2.502824 0.000000 20 H 4.343944 2.509611 2.518762 1.796544 0.000000 Stoichiometry C7H12O Framework group C1[X(C7H12O)] Deg. of freedom 54 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 -1.969099 0.271511 -0.309213 2 6 0 -1.598421 -1.157718 0.110392 3 6 0 -0.141708 -1.476880 -0.256986 4 6 0 0.838043 -0.483696 0.389970 5 6 0 0.424713 0.947253 0.070972 6 6 0 -1.029225 1.294299 0.340668 7 1 0 -1.253811 2.320158 -0.036516 8 1 0 -1.177334 1.302650 1.445904 9 8 0 1.208622 1.779553 -0.325291 10 1 0 0.760752 -0.578202 1.500386 11 6 0 2.287346 -0.792532 -0.016305 12 1 0 2.567206 -1.834980 0.260786 13 1 0 2.429181 -0.684646 -1.116210 14 1 0 3.007617 -0.111183 0.492925 15 1 0 -0.026207 -1.439618 -1.366188 16 1 0 0.105040 -2.517083 0.064504 17 1 0 -1.740707 -1.272884 1.211425 18 1 0 -2.282898 -1.886915 -0.386507 19 1 0 -1.901480 0.360461 -1.419925 20 1 0 -3.026226 0.492396 -0.025252 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8397783 2.0012191 1.2845243 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A symmetry. There are 288 symmetry adapted basis functions of A symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 389.6545906619 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 288 RedAO= T EigKep= 1.49D-05 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -349.310397230 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0054 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11365 -10.25735 -10.18962 -10.18520 -10.18396 Alpha occ. eigenvalues -- -10.18266 -10.18161 -10.16655 -1.04790 -0.84264 Alpha occ. eigenvalues -- -0.77909 -0.73572 -0.67579 -0.61457 -0.59102 Alpha occ. eigenvalues -- -0.53293 -0.47800 -0.47352 -0.45274 -0.44580 Alpha occ. eigenvalues -- -0.43579 -0.41245 -0.39247 -0.38247 -0.37702 Alpha occ. eigenvalues -- -0.36252 -0.35109 -0.33822 -0.33296 -0.32415 Alpha occ. eigenvalues -- -0.24813 Alpha virt. eigenvalues -- -0.03258 0.00559 0.01078 0.01418 0.02091 Alpha virt. eigenvalues -- 0.04018 0.04464 0.04740 0.05599 0.06133 Alpha virt. eigenvalues -- 0.06996 0.07699 0.08442 0.08691 0.09283 Alpha virt. eigenvalues -- 0.09751 0.10252 0.11738 0.12827 0.13025 Alpha virt. eigenvalues -- 0.13358 0.14206 0.14890 0.15721 0.16437 Alpha virt. eigenvalues -- 0.16882 0.16983 0.17857 0.18398 0.18924 Alpha virt. eigenvalues -- 0.19154 0.19685 0.21582 0.21787 0.21980 Alpha virt. eigenvalues -- 0.22795 0.23244 0.24496 0.25641 0.26466 Alpha virt. eigenvalues -- 0.27012 0.27570 0.28368 0.29073 0.29411 Alpha virt. eigenvalues -- 0.30853 0.31927 0.32611 0.33389 0.34436 Alpha virt. eigenvalues -- 0.35291 0.37832 0.39767 0.40532 0.42092 Alpha virt. eigenvalues -- 0.43106 0.44553 0.46606 0.48122 0.49670 Alpha virt. eigenvalues -- 0.50407 0.51302 0.53570 0.53788 0.55247 Alpha virt. eigenvalues -- 0.55837 0.56128 0.57996 0.59247 0.60343 Alpha virt. eigenvalues -- 0.61374 0.61466 0.63191 0.63819 0.64312 Alpha virt. eigenvalues -- 0.65325 0.65683 0.67603 0.68633 0.70086 Alpha virt. eigenvalues -- 0.70458 0.71604 0.71849 0.72396 0.72995 Alpha virt. eigenvalues -- 0.74055 0.75843 0.80398 0.81973 0.82712 Alpha virt. eigenvalues -- 0.85168 0.87151 0.88709 0.89182 0.90786 Alpha virt. eigenvalues -- 0.93524 0.94598 0.97747 1.00111 1.04037 Alpha virt. eigenvalues -- 1.06230 1.07753 1.09194 1.13130 1.13519 Alpha virt. eigenvalues -- 1.15221 1.17778 1.18358 1.21092 1.22542 Alpha virt. eigenvalues -- 1.23853 1.24171 1.26131 1.27337 1.27967 Alpha virt. eigenvalues -- 1.29578 1.30408 1.31960 1.32268 1.34600 Alpha virt. eigenvalues -- 1.36519 1.36626 1.37340 1.37771 1.39942 Alpha virt. eigenvalues -- 1.41027 1.46630 1.47323 1.50428 1.50707 Alpha virt. eigenvalues -- 1.55760 1.60487 1.70316 1.72121 1.73210 Alpha virt. eigenvalues -- 1.75119 1.75454 1.77711 1.79386 1.84752 Alpha virt. eigenvalues -- 1.86047 1.90360 1.92500 1.95309 1.97279 Alpha virt. eigenvalues -- 1.99351 2.01945 2.05265 2.06904 2.12671 Alpha virt. eigenvalues -- 2.15808 2.16394 2.19643 2.20457 2.22387 Alpha virt. eigenvalues -- 2.25545 2.26497 2.28270 2.28870 2.30529 Alpha virt. eigenvalues -- 2.31629 2.33590 2.35726 2.37776 2.42174 Alpha virt. eigenvalues -- 2.44811 2.45002 2.46359 2.51435 2.52764 Alpha virt. eigenvalues -- 2.54792 2.58514 2.62951 2.67152 2.70387 Alpha virt. eigenvalues -- 2.72773 2.73566 2.75868 2.81098 2.81578 Alpha virt. eigenvalues -- 2.82551 2.84723 2.85583 2.88405 2.90865 Alpha virt. eigenvalues -- 2.93159 2.95447 2.98928 3.04148 3.13598 Alpha virt. eigenvalues -- 3.20587 3.26887 3.27465 3.28714 3.30319 Alpha virt. eigenvalues -- 3.33383 3.34525 3.35028 3.39360 3.42782 Alpha virt. eigenvalues -- 3.43134 3.44197 3.48004 3.49567 3.50725 Alpha virt. eigenvalues -- 3.50940 3.54409 3.55581 3.57960 3.58391 Alpha virt. eigenvalues -- 3.59622 3.61257 3.63705 3.64661 3.66353 Alpha virt. eigenvalues -- 3.68829 3.70252 3.71990 3.72514 3.75371 Alpha virt. eigenvalues -- 3.75962 3.79326 3.84823 3.89187 3.92314 Alpha virt. eigenvalues -- 3.97731 4.05946 4.08861 4.17057 4.17722 Alpha virt. eigenvalues -- 4.20195 4.21100 4.22528 4.23904 4.25981 Alpha virt. eigenvalues -- 4.32996 4.40045 4.44287 4.49550 4.53960 Alpha virt. eigenvalues -- 4.57331 5.11567 5.37514 6.01941 6.84116 Alpha virt. eigenvalues -- 6.87002 7.08034 7.24316 7.26149 23.80517 Alpha virt. eigenvalues -- 23.90248 23.93901 23.96670 24.00162 24.04604 Alpha virt. eigenvalues -- 24.09449 50.04658 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.319848 -0.005678 0.032157 0.003444 -0.037616 0.109115 2 C -0.005678 5.638560 -0.041137 0.023284 0.113867 -0.020953 3 C 0.032157 -0.041137 5.457331 0.090132 0.000219 0.024569 4 C 0.003444 0.023284 0.090132 5.061304 0.164299 0.029291 5 C -0.037616 0.113867 0.000219 0.164299 5.169001 0.056659 6 C 0.109115 -0.020953 0.024569 0.029291 0.056659 5.555773 7 H -0.040186 0.015230 -0.003522 -0.020136 -0.049468 0.462002 8 H -0.049630 -0.007603 0.006110 0.016837 -0.068541 0.428865 9 O -0.018233 0.004512 -0.047298 0.040995 0.403024 -0.067235 10 H 0.020033 -0.022998 -0.049490 0.426844 -0.064689 -0.007576 11 C 0.040866 -0.103773 0.004654 0.146664 -0.079335 -0.122135 12 H 0.000540 0.006561 -0.033136 -0.037253 0.030139 -0.000163 13 H 0.001061 -0.009507 -0.007233 -0.041752 -0.021353 0.000156 14 H 0.000142 -0.002417 0.026022 -0.034383 -0.019907 0.002261 15 H -0.000257 -0.053812 0.444222 -0.058460 -0.006803 0.008377 16 H 0.015720 -0.013772 0.404419 -0.049980 0.011045 -0.008331 17 H -0.052446 0.461380 -0.080870 0.006441 0.012070 -0.015953 18 H -0.033554 0.403752 -0.024779 0.000352 -0.006623 0.015667 19 H 0.475148 -0.067052 -0.005767 0.011898 0.005084 -0.088661 20 H 0.390468 -0.032927 0.017420 -0.008094 0.004250 -0.018398 7 8 9 10 11 12 1 C -0.040186 -0.049630 -0.018233 0.020033 0.040866 0.000540 2 C 0.015230 -0.007603 0.004512 -0.022998 -0.103773 0.006561 3 C -0.003522 0.006110 -0.047298 -0.049490 0.004654 -0.033136 4 C -0.020136 0.016837 0.040995 0.426844 0.146664 -0.037253 5 C -0.049468 -0.068541 0.403024 -0.064689 -0.079335 0.030139 6 C 0.462002 0.428865 -0.067235 -0.007576 -0.122135 -0.000163 7 H 0.549983 -0.033201 -0.001122 0.000067 -0.003648 0.000016 8 H -0.033201 0.576435 0.001817 -0.002496 0.005236 0.000000 9 O -0.001122 0.001817 8.179692 -0.002483 -0.040077 0.000551 10 H 0.000067 -0.002496 -0.002483 0.614387 0.001372 -0.006525 11 C -0.003648 0.005236 -0.040077 0.001372 5.459257 0.396046 12 H 0.000016 0.000000 0.000551 -0.006525 0.396046 0.583344 13 H 0.000021 -0.000034 -0.003604 0.006981 0.451058 -0.033233 14 H -0.000004 0.000018 -0.002978 -0.006031 0.407891 -0.029059 15 H -0.000021 -0.000350 -0.000086 0.007185 0.003450 0.000246 16 H 0.000107 0.000041 -0.000732 -0.008528 -0.012265 0.004328 17 H 0.000028 0.000685 -0.000486 0.000468 0.005078 0.000037 18 H -0.000316 -0.000079 0.000147 0.000083 -0.001631 -0.000042 19 H -0.005477 0.007336 0.001229 -0.000468 0.006277 0.000006 20 H -0.004596 -0.008688 -0.000806 -0.000041 -0.001043 -0.000001 13 14 15 16 17 18 1 C 0.001061 0.000142 -0.000257 0.015720 -0.052446 -0.033554 2 C -0.009507 -0.002417 -0.053812 -0.013772 0.461380 0.403752 3 C -0.007233 0.026022 0.444222 0.404419 -0.080870 -0.024779 4 C -0.041752 -0.034383 -0.058460 -0.049980 0.006441 0.000352 5 C -0.021353 -0.019907 -0.006803 0.011045 0.012070 -0.006623 6 C 0.000156 0.002261 0.008377 -0.008331 -0.015953 0.015667 7 H 0.000021 -0.000004 -0.000021 0.000107 0.000028 -0.000316 8 H -0.000034 0.000018 -0.000350 0.000041 0.000685 -0.000079 9 O -0.003604 -0.002978 -0.000086 -0.000732 -0.000486 0.000147 10 H 0.006981 -0.006031 0.007185 -0.008528 0.000468 0.000083 11 C 0.451058 0.407891 0.003450 -0.012265 0.005078 -0.001631 12 H -0.033233 -0.029059 0.000246 0.004328 0.000037 -0.000042 13 H 0.542783 -0.025548 0.003183 -0.000198 -0.000005 0.000034 14 H -0.025548 0.542685 -0.000301 -0.000115 -0.000004 0.000016 15 H 0.003183 -0.000301 0.576629 -0.036807 0.007036 -0.006465 16 H -0.000198 -0.000115 -0.036807 0.598883 -0.005978 -0.005198 17 H -0.000005 -0.000004 0.007036 -0.005978 0.592699 -0.037685 18 H 0.000034 0.000016 -0.006465 -0.005198 -0.037685 0.596874 19 H -0.000082 0.000005 0.000506 0.000077 0.007130 -0.006410 20 H -0.000003 -0.000003 -0.000040 -0.000489 -0.005932 -0.004978 19 20 1 C 0.475148 0.390468 2 C -0.067052 -0.032927 3 C -0.005767 0.017420 4 C 0.011898 -0.008094 5 C 0.005084 0.004250 6 C -0.088661 -0.018398 7 H -0.005477 -0.004596 8 H 0.007336 -0.008688 9 O 0.001229 -0.000806 10 H -0.000468 -0.000041 11 C 0.006277 -0.001043 12 H 0.000006 -0.000001 13 H -0.000082 -0.000003 14 H 0.000005 -0.000003 15 H 0.000506 -0.000040 16 H 0.000077 -0.000489 17 H 0.007130 -0.005932 18 H -0.006410 -0.004978 19 H 0.582547 -0.036709 20 H -0.036709 0.601819 Mulliken charges: 1 1 C -0.170942 2 C -0.285517 3 C -0.214023 4 C 0.228273 5 C 0.384677 6 C -0.343331 7 H 0.134244 8 H 0.127244 9 O -0.446827 10 H 0.093905 11 C -0.563941 12 H 0.117596 13 H 0.137275 14 H 0.141710 15 H 0.112569 16 H 0.107772 17 H 0.106307 18 H 0.110835 19 H 0.113383 20 H 0.108791 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051231 2 C -0.068376 3 C 0.006318 4 C 0.322178 5 C 0.384677 6 C -0.081843 9 O -0.446827 11 C -0.167360 Electronic spatial extent (au): = 999.7759 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0662 Y= -2.2188 Z= 0.9574 Tot= 3.1794 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.4201 YY= -55.4187 ZZ= -49.4606 XY= -4.5488 XZ= 1.2175 YZ= 1.5242 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0131 YY= -2.9856 ZZ= 2.9726 XY= -4.5488 XZ= 1.2175 YZ= 1.5242 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6932 YYY= -5.1623 ZZZ= -0.2872 XYY= -7.9997 XXY= -1.8877 XXZ= 1.7952 XZZ= 0.8981 YZZ= 2.0102 YYZ= 2.9645 XYZ= 1.2494 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -751.8438 YYYY= -517.7279 ZZZZ= -120.0834 XXXY= 1.9217 XXXZ= 2.1987 YYYX= -12.8152 YYYZ= 0.4600 ZZZX= -2.3800 ZZZY= -0.5630 XXYY= -216.9045 XXZZ= -144.9698 YYZZ= -105.7766 XXYZ= 3.6150 YYXZ= 5.9391 ZZXY= 2.0355 N-N= 3.896545906619D+02 E-N=-1.591475189853D+03 KE= 3.474359258613D+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 -0.011596099 -0.006950956 -0.001704759 2 6 -0.008924762 -0.006207827 0.005639634 3 6 -0.006211743 -0.006563135 0.008743168 4 6 0.007505104 0.003344027 0.010204725 5 6 -0.000727299 0.008385981 -0.004669587 6 6 -0.005317581 0.002669203 -0.012984383 7 1 0.002474729 0.003244762 0.015184374 8 1 0.004615821 -0.009499040 -0.001821392 9 8 0.003344167 -0.002165767 -0.000611776 10 1 0.002171408 -0.009522582 -0.003579497 11 6 0.011592599 0.004157920 0.002287785 12 1 -0.002311874 -0.000292903 -0.012990337 13 1 -0.006430693 0.011700708 0.003554467 14 1 -0.006830312 -0.012879675 0.002632042 15 1 -0.004553958 0.010148937 0.004044934 16 1 0.002490095 -0.000457072 -0.013525899 17 1 0.005269438 -0.009964367 -0.003633279 18 1 0.005968241 0.011624105 -0.003901780 19 1 -0.005907893 0.010403746 0.003574066 20 1 0.013380613 -0.001176066 0.003557493 ------------------------------------------------------------------- Cartesian Forces: Max 0.015184374 RMS 0.007296967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015155192 RMS 0.004395837 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00283 0.00487 0.00504 0.00550 0.00864 Eigenvalues --- 0.02186 0.02562 0.03693 0.04001 0.04282 Eigenvalues --- 0.04597 0.04823 0.05014 0.05393 0.05455 Eigenvalues --- 0.05555 0.05949 0.06377 0.07046 0.08007 Eigenvalues --- 0.08013 0.08116 0.08620 0.09151 0.10453 Eigenvalues --- 0.12054 0.13968 0.16000 0.16000 0.16000 Eigenvalues --- 0.16440 0.18186 0.21365 0.24958 0.27454 Eigenvalues --- 0.27787 0.28181 0.28829 0.28926 0.29699 Eigenvalues --- 0.30048 0.31859 0.31895 0.31904 0.31936 Eigenvalues --- 0.31940 0.31958 0.31990 0.31991 0.32061 Eigenvalues --- 0.32117 0.32143 0.32154 0.99923 RFO step: Lambda=-8.07259028D-03 EMin= 2.82751916D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01966357 RMS(Int)= 0.00036659 Iteration 2 RMS(Cart)= 0.00033525 RMS(Int)= 0.00022516 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00022516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90069 -0.00265 0.00000 -0.00949 -0.00961 2.89108 R2 2.89801 0.00245 0.00000 0.00877 0.00877 2.90678 R3 2.10953 -0.01246 0.00000 -0.03805 -0.03805 2.07149 R4 2.11019 -0.01380 0.00000 -0.04219 -0.04219 2.06800 R5 2.90234 -0.00195 0.00000 -0.00723 -0.00733 2.89501 R6 2.10921 -0.01182 0.00000 -0.03608 -0.03608 2.07313 R7 2.11036 -0.01358 0.00000 -0.04153 -0.04153 2.06884 R8 2.90605 0.00308 0.00000 0.00981 0.00980 2.91586 R9 2.10860 -0.01178 0.00000 -0.03591 -0.03591 2.07269 R10 2.10962 -0.01358 0.00000 -0.04149 -0.04149 2.06813 R11 2.87848 0.00224 0.00000 0.00779 0.00792 2.88640 R12 2.11103 -0.01011 0.00000 -0.03094 -0.03094 2.08009 R13 2.90362 -0.00534 0.00000 -0.01803 -0.01803 2.88558 R14 2.87034 0.00059 0.00000 0.00258 0.00269 2.87303 R15 2.28669 0.00276 0.00000 0.00274 0.00274 2.28943 R16 2.10863 -0.01516 0.00000 -0.04621 -0.04621 2.06242 R17 2.10732 -0.01068 0.00000 -0.03248 -0.03248 2.07484 R18 2.10584 -0.01302 0.00000 -0.03952 -0.03952 2.06631 R19 2.10562 -0.01377 0.00000 -0.04177 -0.04177 2.06385 R20 2.10630 -0.01467 0.00000 -0.04457 -0.04457 2.06173 A1 1.93601 0.00059 0.00000 0.00979 0.00963 1.94564 A2 1.90875 -0.00007 0.00000 -0.00527 -0.00519 1.90355 A3 1.92120 0.00052 0.00000 0.01129 0.01122 1.93242 A4 1.90856 -0.00082 0.00000 -0.00823 -0.00820 1.90036 A5 1.91825 0.00028 0.00000 0.00315 0.00302 1.92127 A6 1.86983 -0.00054 0.00000 -0.01167 -0.01166 1.85817 A7 1.93601 -0.00063 0.00000 -0.00051 -0.00073 1.93528 A8 1.91235 0.00013 0.00000 -0.00315 -0.00312 1.90923 A9 1.91594 0.00060 0.00000 0.00869 0.00873 1.92467 A10 1.91286 -0.00032 0.00000 -0.00340 -0.00335 1.90951 A11 1.91687 0.00086 0.00000 0.00677 0.00680 1.92367 A12 1.86859 -0.00064 0.00000 -0.00870 -0.00871 1.85989 A13 1.94920 0.00239 0.00000 0.02102 0.02087 1.97006 A14 1.90606 -0.00026 0.00000 -0.00113 -0.00096 1.90510 A15 1.91175 0.00066 0.00000 0.01360 0.01360 1.92535 A16 1.90783 -0.00112 0.00000 -0.01297 -0.01303 1.89479 A17 1.91751 -0.00157 0.00000 -0.00940 -0.00968 1.90783 A18 1.86974 -0.00021 0.00000 -0.01257 -0.01272 1.85702 A19 1.92382 -0.00000 0.00000 0.00912 0.00915 1.93296 A20 1.89595 -0.00265 0.00000 -0.02340 -0.02343 1.87252 A21 1.93895 0.00420 0.00000 0.02592 0.02586 1.96480 A22 1.84301 0.00054 0.00000 -0.01118 -0.01119 1.83182 A23 1.97077 -0.00276 0.00000 -0.00889 -0.00925 1.96152 A24 1.88713 0.00042 0.00000 0.00534 0.00548 1.89261 A25 2.02328 -0.00228 0.00000 -0.00375 -0.00461 2.01866 A26 2.13997 -0.00047 0.00000 -0.00260 -0.00389 2.13609 A27 2.11894 0.00282 0.00000 0.01007 0.00875 2.12769 A28 1.93802 0.00242 0.00000 0.02210 0.02221 1.96023 A29 1.92469 0.00305 0.00000 0.02734 0.02742 1.95212 A30 1.92155 -0.00203 0.00000 -0.01431 -0.01418 1.90737 A31 1.92059 -0.00383 0.00000 -0.02734 -0.02779 1.89279 A32 1.88055 0.00005 0.00000 -0.00708 -0.00713 1.87342 A33 1.87696 0.00017 0.00000 -0.00252 -0.00263 1.87434 A34 1.93817 -0.00272 0.00000 -0.01369 -0.01370 1.92447 A35 1.94079 -0.00002 0.00000 -0.00306 -0.00308 1.93771 A36 1.94535 0.00072 0.00000 0.00466 0.00467 1.95002 A37 1.87975 0.00135 0.00000 0.00727 0.00723 1.88698 A38 1.87125 0.00176 0.00000 0.01600 0.01602 1.88727 A39 1.88551 -0.00096 0.00000 -0.01036 -0.01036 1.87515 D1 -1.00341 0.00163 0.00000 0.02650 0.02657 -0.97684 D2 1.11080 0.00091 0.00000 0.01983 0.01987 1.13067 D3 -3.12503 0.00056 0.00000 0.01251 0.01256 -3.11247 D4 1.10307 0.00094 0.00000 0.01903 0.01905 1.12212 D5 -3.06592 0.00021 0.00000 0.01237 0.01235 -3.05357 D6 -1.01856 -0.00013 0.00000 0.00504 0.00504 -1.01352 D7 -3.13031 0.00054 0.00000 0.00833 0.00831 -3.12199 D8 -1.01610 -0.00018 0.00000 0.00167 0.00162 -1.01449 D9 1.03126 -0.00053 0.00000 -0.00565 -0.00569 1.02556 D10 0.92655 -0.00001 0.00000 -0.02117 -0.02133 0.90522 D11 3.06015 -0.00113 0.00000 -0.02204 -0.02189 3.03826 D12 -1.15464 -0.00030 0.00000 -0.01713 -0.01717 -1.17181 D13 -1.18003 0.00024 0.00000 -0.01546 -0.01558 -1.19561 D14 0.95357 -0.00088 0.00000 -0.01632 -0.01613 0.93743 D15 3.02197 -0.00005 0.00000 -0.01142 -0.01142 3.01055 D16 3.05517 0.00122 0.00000 0.00171 0.00157 3.05674 D17 -1.09442 0.00010 0.00000 0.00084 0.00101 -1.09340 D18 0.97399 0.00093 0.00000 0.00575 0.00572 0.97971 D19 1.00620 -0.00054 0.00000 -0.02005 -0.02016 0.98604 D20 -1.10603 -0.00049 0.00000 -0.01658 -0.01664 -1.12267 D21 3.13450 -0.00047 0.00000 -0.00856 -0.00850 3.12600 D22 -1.10771 -0.00008 0.00000 -0.01353 -0.01360 -1.12131 D23 3.06326 -0.00004 0.00000 -0.01006 -0.01008 3.05318 D24 1.02060 -0.00001 0.00000 -0.00204 -0.00194 1.01865 D25 3.12727 0.00038 0.00000 -0.00494 -0.00502 3.12225 D26 1.01505 0.00042 0.00000 -0.00147 -0.00150 1.01355 D27 -1.02761 0.00045 0.00000 0.00655 0.00663 -1.02098 D28 -0.91715 0.00038 0.00000 0.02227 0.02230 -0.89485 D29 1.09437 -0.00047 0.00000 0.00062 0.00069 1.09506 D30 -3.11519 0.00089 0.00000 0.00800 0.00781 -3.10738 D31 1.19405 0.00084 0.00000 0.02572 0.02567 1.21972 D32 -3.07761 -0.00002 0.00000 0.00406 0.00406 -3.07356 D33 -1.00399 0.00135 0.00000 0.01145 0.01118 -0.99282 D34 -3.04214 -0.00099 0.00000 -0.00258 -0.00243 -3.04457 D35 -1.03061 -0.00184 0.00000 -0.02424 -0.02405 -1.05466 D36 1.04301 -0.00048 0.00000 -0.01685 -0.01693 1.02608 D37 0.87839 -0.00302 0.00000 -0.04448 -0.04424 0.83414 D38 -2.31062 -0.00138 0.00000 0.04410 0.04395 -2.26667 D39 -1.16627 -0.00020 0.00000 -0.01526 -0.01503 -1.18129 D40 1.92791 0.00145 0.00000 0.07332 0.07317 2.00108 D41 3.05834 0.00044 0.00000 -0.00993 -0.00985 3.04850 D42 -0.13067 0.00209 0.00000 0.07864 0.07835 -0.05232 D43 -1.00225 0.00084 0.00000 0.01187 0.01182 -0.99043 D44 1.09065 0.00071 0.00000 0.00985 0.00983 1.10048 D45 -3.08746 -0.00005 0.00000 -0.00227 -0.00229 -3.08975 D46 3.10923 -0.00033 0.00000 -0.01361 -0.01366 3.09557 D47 -1.08105 -0.00046 0.00000 -0.01563 -0.01566 -1.09670 D48 1.02402 -0.00121 0.00000 -0.02774 -0.02777 0.99625 D49 1.07667 0.00033 0.00000 0.00186 0.00191 1.07857 D50 -3.11361 0.00020 0.00000 -0.00016 -0.00009 -3.11370 D51 -1.00854 -0.00055 0.00000 -0.01228 -0.01220 -1.02074 D52 -0.88982 0.00190 0.00000 0.03848 0.03845 -0.85137 D53 -3.02580 -0.00097 0.00000 0.00769 0.00807 -3.01773 D54 1.21577 0.00090 0.00000 0.02965 0.02969 1.24546 D55 2.29857 0.00037 0.00000 -0.04857 -0.04891 2.24965 D56 0.16259 -0.00250 0.00000 -0.07936 -0.07929 0.08330 D57 -1.87903 -0.00064 0.00000 -0.05740 -0.05767 -1.93670 Item Value Threshold Converged? Maximum Force 0.015155 0.000450 NO RMS Force 0.004396 0.000300 NO Maximum Displacement 0.064164 0.001800 NO RMS Displacement 0.019659 0.001200 NO Predicted change in Energy=-4.293912D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009614 0.003816 0.007766 2 6 0 -0.010594 -0.011455 1.537584 3 6 0 1.420272 0.001522 2.084756 4 6 0 2.245427 1.202795 1.577877 5 6 0 2.170220 1.307368 0.055904 6 6 0 0.776475 1.205837 -0.542932 7 1 0 0.869478 1.166891 -1.629649 8 1 0 0.244236 2.132835 -0.292111 9 8 0 3.158025 1.419783 -0.636465 10 1 0 1.756202 2.115970 1.949881 11 6 0 3.684169 1.183181 2.089075 12 1 0 3.697367 1.154945 3.182077 13 1 0 4.219089 0.305357 1.720206 14 1 0 4.239840 2.064556 1.765450 15 1 0 1.928712 -0.922849 1.784696 16 1 0 1.408546 0.006466 3.179089 17 1 0 -0.551355 0.867304 1.910262 18 1 0 -0.549318 -0.889642 1.907870 19 1 0 0.452020 -0.920205 -0.359249 20 1 0 -1.032903 0.014563 -0.379977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529894 0.000000 3 C 2.521600 1.531973 0.000000 4 C 2.998001 2.562354 1.543005 0.000000 5 C 2.540323 2.947985 2.526638 1.527415 0.000000 6 C 1.538200 2.535709 2.961350 2.579856 1.520341 7 H 2.192413 3.492047 3.931700 3.490379 2.133717 8 H 2.164968 2.830318 3.402213 2.892507 2.124129 9 O 3.529013 4.100619 3.526514 2.404835 1.211516 10 H 3.369141 2.795978 2.145211 1.100735 2.100571 11 C 4.400770 3.922061 2.553735 1.526985 2.537961 12 H 5.014285 4.220641 2.778427 2.164226 3.482581 13 H 4.572232 4.245461 2.838766 2.172785 2.823437 14 H 5.039242 4.735814 3.508281 2.180711 2.789124 15 H 2.788062 2.156990 1.096818 2.159038 2.832122 16 H 3.473971 2.169981 1.094407 2.166899 3.467965 17 H 2.158376 1.097055 2.160403 2.836376 3.322540 18 H 2.167935 1.094782 2.169043 3.506821 3.956327 19 H 1.096184 2.153558 2.785724 3.387609 2.843702 20 H 1.094341 2.173208 3.477520 3.999067 3.481571 6 7 8 9 10 6 C 0.000000 7 H 1.091385 0.000000 8 H 1.097959 1.764364 0.000000 9 O 2.392969 2.507552 3.019468 0.000000 10 H 2.828837 3.807895 2.704229 3.023073 0.000000 11 C 3.922072 4.663867 4.290108 2.785925 2.146282 12 H 4.733908 5.581201 4.995034 3.865526 2.491986 13 H 4.217137 4.814942 4.815450 2.814552 3.065434 14 H 4.249814 4.867426 4.494783 2.712057 2.491007 15 H 3.358095 4.140862 4.060516 3.586246 3.048191 16 H 3.961243 4.976057 4.233946 4.429063 2.466136 17 H 2.809964 3.826158 2.661763 4.533272 2.624035 18 H 3.486430 4.330861 3.821651 5.054847 3.788257 19 H 2.158486 2.478741 3.060839 3.588155 4.031294 20 H 2.172450 2.551195 2.475051 4.427675 4.198006 11 12 13 14 15 11 C 0.000000 12 H 1.093446 0.000000 13 H 1.092144 1.769480 0.000000 14 H 1.091021 1.768758 1.759904 0.000000 15 H 2.758557 3.065623 2.599707 3.777073 0.000000 16 H 2.784106 2.560803 3.180696 3.774962 1.754574 17 H 4.251049 4.444310 4.807187 4.940642 3.061233 18 H 4.717186 4.882445 4.919446 5.628820 2.481311 19 H 4.567856 5.232543 4.474030 5.269794 2.603291 20 H 5.450931 6.030269 5.663811 6.050384 3.786253 16 17 18 19 20 16 H 0.000000 17 H 2.488409 0.000000 18 H 2.500448 1.756949 0.000000 19 H 3.780674 3.058207 2.478597 0.000000 20 H 4.315981 2.490832 2.507127 1.754771 0.000000 Stoichiometry C7H12O Framework group C1[X(C7H12O)] Deg. of freedom 54 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 -1.969447 0.308689 -0.300739 2 6 0 -1.635893 -1.130179 0.097980 3 6 0 -0.185244 -1.472627 -0.255982 4 6 0 0.832758 -0.506660 0.385459 5 6 0 0.457581 0.945388 0.095986 6 6 0 -0.997117 1.311433 0.343574 7 1 0 -1.163728 2.327879 -0.017256 8 1 0 -1.152075 1.319510 1.430513 9 8 0 1.253356 1.745908 -0.344107 10 1 0 0.740294 -0.611709 1.477261 11 6 0 2.272797 -0.825198 -0.010147 12 1 0 2.518704 -1.857306 0.254255 13 1 0 2.419054 -0.706155 -1.085887 14 1 0 2.984328 -0.167483 0.491313 15 1 0 -0.062446 -1.436455 -1.345303 16 1 0 0.047981 -2.497960 0.047371 17 1 0 -1.786432 -1.253163 1.177676 18 1 0 -2.320411 -1.828610 -0.394137 19 1 0 -1.904740 0.402292 -1.391001 20 1 0 -2.999991 0.556833 -0.028737 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8626224 1.9916253 1.2834170 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A symmetry. There are 288 symmetry adapted basis functions of A symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 390.5421433088 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 288 RedAO= T EigKep= 1.59D-05 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199218/Gau-1654219.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999942 -0.000769 0.000025 0.010707 Ang= -1.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -349.314407710 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0045 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 -0.000130273 -0.001437650 0.000411920 2 6 0.000473302 0.000979293 0.000142869 3 6 -0.001724182 -0.001721922 -0.000469080 4 6 0.002185871 0.004097821 0.001402876 5 6 -0.000245999 -0.007030709 -0.000368006 6 6 -0.000746067 0.002843781 -0.001338066 7 1 0.000469719 0.000110757 0.000553953 8 1 -0.000478078 -0.000326254 0.000222359 9 8 -0.000364534 0.001764279 -0.000239318 10 1 -0.000871340 -0.000490726 0.000317631 11 6 0.000471995 0.000110966 0.001267216 12 1 -0.000264068 -0.000139420 -0.000326933 13 1 -0.000090987 0.000227276 -0.000233912 14 1 -0.000652280 -0.000581571 -0.000601461 15 1 0.000125959 0.000011535 0.000287796 16 1 0.000649163 0.000543912 -0.000516715 17 1 -0.000135883 -0.000332248 0.000146119 18 1 0.000733759 0.000491292 -0.000267609 19 1 -0.000320683 0.000169564 -0.000215500 20 1 0.000914607 0.000710024 -0.000176141 ------------------------------------------------------------------- Cartesian Forces: Max 0.007030709 RMS 0.001325729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001337341 RMS 0.000434062 Search for a local minimum. Step number 2 out of a maximum of 120 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= -4.01D-03 DEPred=-4.29D-03 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0454D-01 7.6248D-01 Trust test= 9.34D-01 RLast= 2.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00283 0.00487 0.00534 0.00539 0.00886 Eigenvalues --- 0.02130 0.02577 0.03565 0.03863 0.04246 Eigenvalues --- 0.04584 0.04808 0.04987 0.05392 0.05516 Eigenvalues --- 0.05526 0.05896 0.06419 0.07124 0.08021 Eigenvalues --- 0.08105 0.08293 0.08783 0.09417 0.10595 Eigenvalues --- 0.12116 0.14084 0.15938 0.16000 0.16034 Eigenvalues --- 0.16663 0.18520 0.21436 0.24993 0.27421 Eigenvalues --- 0.27845 0.28096 0.28658 0.28933 0.29498 Eigenvalues --- 0.29998 0.30391 0.31875 0.31900 0.31931 Eigenvalues --- 0.31945 0.31967 0.31977 0.32015 0.32075 Eigenvalues --- 0.32094 0.32141 0.32184 0.99917 RFO step: Lambda=-8.58680000D-04 EMin= 2.82766179D-03 Quartic linear search produced a step of -0.02070. Iteration 1 RMS(Cart)= 0.02298309 RMS(Int)= 0.00080783 Iteration 2 RMS(Cart)= 0.00081822 RMS(Int)= 0.00057248 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00057248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89108 0.00021 0.00020 0.00259 0.00245 2.89353 R2 2.90678 -0.00029 -0.00018 0.00078 0.00061 2.90739 R3 2.07149 -0.00021 0.00079 -0.00712 -0.00633 2.06515 R4 2.06800 -0.00079 0.00087 -0.00961 -0.00874 2.05926 R5 2.89501 -0.00054 0.00015 -0.00007 -0.00023 2.89478 R6 2.07313 -0.00015 0.00075 -0.00661 -0.00587 2.06727 R7 2.06884 -0.00085 0.00086 -0.00968 -0.00883 2.06001 R8 2.91586 0.00025 -0.00020 0.00239 0.00217 2.91803 R9 2.07269 -0.00003 0.00074 -0.00622 -0.00548 2.06721 R10 2.06813 -0.00052 0.00086 -0.00868 -0.00782 2.06031 R11 2.88640 0.00077 -0.00016 0.00039 0.00057 2.88697 R12 2.08009 0.00009 0.00064 -0.00501 -0.00437 2.07572 R13 2.88558 -0.00046 0.00037 -0.00466 -0.00429 2.88130 R14 2.87303 -0.00016 -0.00006 -0.00302 -0.00275 2.87027 R15 2.28943 0.00000 -0.00006 0.00047 0.00041 2.28985 R16 2.06242 -0.00052 0.00096 -0.00946 -0.00851 2.05391 R17 2.07484 0.00001 0.00067 -0.00552 -0.00485 2.06999 R18 2.06631 -0.00033 0.00082 -0.00774 -0.00692 2.05940 R19 2.06385 -0.00015 0.00086 -0.00758 -0.00672 2.05714 R20 2.06173 -0.00062 0.00092 -0.00951 -0.00859 2.05315 A1 1.94564 -0.00016 -0.00020 -0.00015 -0.00064 1.94499 A2 1.90355 0.00010 0.00011 0.00451 0.00481 1.90837 A3 1.93242 0.00054 -0.00023 0.00377 0.00350 1.93593 A4 1.90036 0.00019 0.00017 0.00041 0.00058 1.90094 A5 1.92127 -0.00064 -0.00006 -0.00717 -0.00705 1.91422 A6 1.85817 -0.00001 0.00024 -0.00134 -0.00116 1.85701 A7 1.93528 0.00054 0.00002 0.00996 0.00973 1.94501 A8 1.90923 -0.00004 0.00006 -0.00092 -0.00086 1.90837 A9 1.92467 -0.00014 -0.00018 -0.00073 -0.00076 1.92391 A10 1.90951 -0.00003 0.00007 -0.00187 -0.00183 1.90768 A11 1.92367 -0.00043 -0.00014 -0.00350 -0.00349 1.92018 A12 1.85989 0.00007 0.00018 -0.00352 -0.00338 1.85651 A13 1.97006 -0.00019 -0.00043 0.00009 -0.00073 1.96933 A14 1.90510 0.00016 0.00002 0.00524 0.00550 1.91060 A15 1.92535 0.00054 -0.00028 0.00534 0.00504 1.93039 A16 1.89479 0.00016 0.00027 0.00005 0.00035 1.89515 A17 1.90783 -0.00059 0.00020 -0.00876 -0.00836 1.89948 A18 1.85702 -0.00007 0.00026 -0.00212 -0.00194 1.85507 A19 1.93296 -0.00089 -0.00019 -0.01808 -0.01798 1.91498 A20 1.87252 -0.00025 0.00049 -0.00888 -0.00852 1.86400 A21 1.96480 0.00037 -0.00054 0.00937 0.00877 1.97357 A22 1.83182 0.00029 0.00023 0.00453 0.00468 1.83651 A23 1.96152 0.00037 0.00019 0.00341 0.00336 1.96488 A24 1.89261 0.00010 -0.00011 0.00943 0.00936 1.90197 A25 2.01866 0.00073 0.00010 -0.00698 -0.00915 2.00951 A26 2.13609 0.00013 0.00008 0.00694 0.00308 2.13916 A27 2.12769 -0.00080 -0.00018 0.00548 0.00139 2.12908 A28 1.96023 -0.00075 -0.00046 -0.01198 -0.01212 1.94811 A29 1.95212 0.00046 -0.00057 0.01259 0.01188 1.96400 A30 1.90737 -0.00019 0.00029 -0.00491 -0.00468 1.90268 A31 1.89279 -0.00009 0.00058 -0.00493 -0.00452 1.88827 A32 1.87342 0.00057 0.00015 0.00533 0.00545 1.87887 A33 1.87434 0.00004 0.00005 0.00436 0.00446 1.87880 A34 1.92447 -0.00007 0.00028 -0.00120 -0.00092 1.92355 A35 1.93771 -0.00005 0.00006 -0.00175 -0.00170 1.93602 A36 1.95002 -0.00085 -0.00010 -0.00511 -0.00522 1.94480 A37 1.88698 0.00021 -0.00015 0.00388 0.00373 1.89071 A38 1.88727 0.00066 -0.00033 0.00841 0.00809 1.89536 A39 1.87515 0.00016 0.00021 -0.00374 -0.00355 1.87160 D1 -0.97684 -0.00042 -0.00055 0.02337 0.02300 -0.95384 D2 1.13067 -0.00013 -0.00041 0.02678 0.02638 1.15705 D3 -3.11247 -0.00015 -0.00026 0.02154 0.02133 -3.09114 D4 1.12212 -0.00022 -0.00039 0.02675 0.02649 1.14860 D5 -3.05357 0.00007 -0.00026 0.03016 0.02987 -3.02370 D6 -1.01352 0.00005 -0.00010 0.02492 0.02481 -0.98870 D7 -3.12199 0.00014 -0.00017 0.03001 0.03002 -3.09197 D8 -1.01449 0.00042 -0.00003 0.03342 0.03340 -0.98108 D9 1.02556 0.00041 0.00012 0.02818 0.02835 1.05391 D10 0.90522 0.00007 0.00044 0.00819 0.00891 0.91413 D11 3.03826 -0.00025 0.00045 0.00227 0.00281 3.04107 D12 -1.17181 -0.00004 0.00036 0.01230 0.01270 -1.15911 D13 -1.19561 -0.00008 0.00032 0.00240 0.00295 -1.19267 D14 0.93743 -0.00041 0.00033 -0.00353 -0.00316 0.93428 D15 3.01055 -0.00020 0.00024 0.00651 0.00673 3.01728 D16 3.05674 0.00019 -0.00003 0.00781 0.00796 3.06470 D17 -1.09340 -0.00013 -0.00002 0.00189 0.00186 -1.09154 D18 0.97971 0.00008 -0.00012 0.01192 0.01175 0.99146 D19 0.98604 0.00033 0.00042 -0.01574 -0.01546 0.97057 D20 -1.12267 0.00014 0.00034 -0.01952 -0.01928 -1.14195 D21 3.12600 -0.00018 0.00018 -0.02309 -0.02311 3.10289 D22 -1.12131 0.00005 0.00028 -0.01971 -0.01941 -1.14072 D23 3.05318 -0.00014 0.00021 -0.02349 -0.02323 3.02994 D24 1.01865 -0.00046 0.00004 -0.02707 -0.02706 0.99160 D25 3.12225 0.00022 0.00010 -0.01230 -0.01223 3.11002 D26 1.01355 0.00004 0.00003 -0.01608 -0.01605 0.99750 D27 -1.02098 -0.00028 -0.00014 -0.01966 -0.01987 -1.04085 D28 -0.89485 0.00007 -0.00046 -0.02010 -0.02090 -0.91575 D29 1.09506 -0.00018 -0.00001 -0.02886 -0.02893 1.06613 D30 -3.10738 -0.00000 -0.00016 -0.01749 -0.01778 -3.12517 D31 1.21972 0.00026 -0.00053 -0.01338 -0.01418 1.20554 D32 -3.07356 0.00001 -0.00008 -0.02214 -0.02220 -3.09576 D33 -0.99282 0.00019 -0.00023 -0.01078 -0.01106 -1.00388 D34 -3.04457 -0.00006 0.00005 -0.02062 -0.02078 -3.06535 D35 -1.05466 -0.00030 0.00050 -0.02938 -0.02880 -1.08346 D36 1.02608 -0.00013 0.00035 -0.01801 -0.01766 1.00842 D37 0.83414 0.00078 0.00092 0.06055 0.06141 0.89556 D38 -2.26667 -0.00079 -0.00091 -0.08832 -0.08921 -2.35588 D39 -1.18129 0.00134 0.00031 0.07708 0.07729 -1.10400 D40 2.00108 -0.00023 -0.00151 -0.07179 -0.07333 1.92775 D41 3.04850 0.00085 0.00020 0.06127 0.06138 3.10988 D42 -0.05232 -0.00072 -0.00162 -0.08760 -0.08924 -0.14156 D43 -0.99043 -0.00022 -0.00024 -0.01399 -0.01418 -1.00461 D44 1.10048 -0.00003 -0.00020 -0.01105 -0.01120 1.08928 D45 -3.08975 -0.00044 0.00005 -0.02043 -0.02031 -3.11006 D46 3.09557 0.00039 0.00028 0.00011 0.00034 3.09591 D47 -1.09670 0.00058 0.00032 0.00305 0.00331 -1.09339 D48 0.99625 0.00017 0.00057 -0.00632 -0.00580 0.99046 D49 1.07857 -0.00024 -0.00004 -0.01316 -0.01320 1.06537 D50 -3.11370 -0.00005 0.00000 -0.01022 -0.01023 -3.12393 D51 -1.02074 -0.00046 0.00025 -0.01960 -0.01934 -1.04008 D52 -0.85137 -0.00091 -0.00080 -0.05693 -0.05767 -0.90904 D53 -3.01773 -0.00092 -0.00017 -0.06130 -0.06138 -3.07911 D54 1.24546 -0.00122 -0.00061 -0.06668 -0.06713 1.17832 D55 2.24965 0.00068 0.00101 0.09120 0.09204 2.34169 D56 0.08330 0.00066 0.00164 0.08683 0.08832 0.17162 D57 -1.93670 0.00037 0.00119 0.08145 0.08257 -1.85413 Item Value Threshold Converged? Maximum Force 0.001337 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.112617 0.001800 NO RMS Displacement 0.023094 0.001200 NO Predicted change in Energy=-4.796052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021057 0.010011 0.005669 2 6 0 -0.007662 -0.020261 1.536502 3 6 0 1.422838 -0.008244 2.084306 4 6 0 2.250847 1.190012 1.571478 5 6 0 2.183991 1.247773 0.046318 6 6 0 0.783700 1.202210 -0.540297 7 1 0 0.870054 1.185231 -1.623611 8 1 0 0.276624 2.132471 -0.262129 9 8 0 3.162808 1.435797 -0.642786 10 1 0 1.740957 2.099423 1.917193 11 6 0 3.682747 1.194911 2.095313 12 1 0 3.684965 1.199588 3.185086 13 1 0 4.224023 0.313622 1.755640 14 1 0 4.230967 2.064659 1.743991 15 1 0 1.931598 -0.932622 1.795604 16 1 0 1.416081 0.009441 3.174410 17 1 0 -0.549363 0.848978 1.920832 18 1 0 -0.539400 -0.899384 1.900840 19 1 0 0.413304 -0.916296 -0.378476 20 1 0 -1.041726 0.051715 -0.373774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531191 0.000000 3 C 2.530988 1.531850 0.000000 4 C 3.000951 2.562586 1.544154 0.000000 5 C 2.529020 2.938009 2.512036 1.527716 0.000000 6 C 1.538523 2.536490 2.960108 2.571432 1.518884 7 H 2.197675 3.494268 3.934286 3.480691 2.125795 8 H 2.159899 2.819600 3.376718 2.854452 2.125059 9 O 3.548289 4.113548 3.542567 2.407290 1.211735 10 H 3.335305 2.774104 2.138080 1.098423 2.102798 11 C 4.414608 3.925306 2.560253 1.524718 2.539182 12 H 5.025773 4.223903 2.790662 2.158823 3.479527 13 H 4.601661 4.250489 2.838707 2.166887 2.820665 14 H 5.032202 4.728205 3.506898 2.171554 2.781997 15 H 2.811635 2.158765 1.093920 2.158177 2.806747 16 H 3.479409 2.170408 1.090269 2.158698 3.450813 17 H 2.156577 1.093950 2.156648 2.842451 3.338272 18 H 2.165029 1.090112 2.162907 3.501362 3.932733 19 H 1.092833 2.155744 2.812296 3.408140 2.828246 20 H 1.089716 2.173389 3.481354 3.990083 3.465874 6 7 8 9 10 6 C 0.000000 7 H 1.086883 0.000000 8 H 1.095393 1.761549 0.000000 9 O 2.392743 2.506296 2.993377 0.000000 10 H 2.785783 3.759191 2.625797 3.002591 0.000000 11 C 3.918031 4.662803 4.247143 2.797418 2.149515 12 H 4.721845 5.572028 4.936634 3.870536 2.489261 13 H 4.230453 4.840263 4.791822 2.852701 3.062809 14 H 4.224387 4.838376 4.434631 2.689449 2.496269 15 H 3.366246 4.159713 4.045739 3.615388 3.040465 16 H 3.952424 4.970074 4.197073 4.433569 2.460521 17 H 2.821167 3.832869 2.663631 4.549363 2.609443 18 H 3.482304 4.330581 3.812673 5.062553 3.767378 19 H 2.156722 2.485035 3.054046 3.627943 4.015884 20 H 2.164151 2.549874 2.465777 4.434654 4.145475 11 12 13 14 15 11 C 0.000000 12 H 1.089786 0.000000 13 H 1.088590 1.766023 0.000000 14 H 1.086478 1.767264 1.751090 0.000000 15 H 2.771777 3.090514 2.609585 3.778023 0.000000 16 H 2.776251 2.562109 3.160692 3.767441 1.747669 17 H 4.249808 4.432922 4.806153 4.935657 3.056951 18 H 4.717035 4.888786 4.917587 5.618412 2.473461 19 H 4.611516 5.280124 4.537480 5.288243 2.651812 20 H 5.451966 6.026998 5.686045 6.028115 3.809957 16 17 18 19 20 16 H 0.000000 17 H 2.477751 0.000000 18 H 2.504366 1.748505 0.000000 19 H 3.805989 3.054463 2.470468 0.000000 20 H 4.316504 2.478561 2.516105 1.747622 0.000000 Stoichiometry C7H12O Framework group C1[X(C7H12O)] Deg. of freedom 54 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 -1.977711 0.320587 -0.284055 2 6 0 -1.641524 -1.124392 0.094834 3 6 0 -0.193401 -1.474304 -0.261630 4 6 0 0.830279 -0.508719 0.374085 5 6 0 0.454246 0.933931 0.040503 6 6 0 -0.984642 1.312686 0.345712 7 1 0 -1.145568 2.333430 0.008816 8 1 0 -1.108047 1.298842 1.434044 9 8 0 1.268876 1.751699 -0.328190 10 1 0 0.712559 -0.593080 1.462919 11 6 0 2.272297 -0.838306 0.004325 12 1 0 2.512902 -1.859211 0.300121 13 1 0 2.429049 -0.746910 -1.069036 14 1 0 2.970979 -0.162979 0.490340 15 1 0 -0.068921 -1.448464 -1.348137 16 1 0 0.042958 -2.492274 0.049107 17 1 0 -1.792656 -1.261682 1.169561 18 1 0 -2.324985 -1.813152 -0.401992 19 1 0 -1.943514 0.427030 -1.371154 20 1 0 -2.993021 0.575966 0.018283 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8648142 1.9898138 1.2795577 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A symmetry. There are 288 symmetry adapted basis functions of A symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 390.6745134781 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 288 RedAO= T EigKep= 1.49D-05 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199218/Gau-1654219.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.000259 -0.000393 0.002364 Ang= -0.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -349.313908941 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0043 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 0.000944708 0.000445843 0.000145020 2 6 0.001742747 0.001653768 -0.000916200 3 6 -0.000054129 0.000157100 -0.000832234 4 6 0.000955071 -0.004792780 -0.001205451 5 6 -0.001352205 0.015629754 0.001743227 6 6 0.000886754 -0.005308286 0.001215126 7 1 -0.000492289 -0.000581966 -0.002468790 8 1 0.000511673 0.001284196 0.000690664 9 8 0.000272134 -0.005231310 -0.000530927 10 1 -0.000421502 0.001132645 -0.000731048 11 6 -0.002100875 -0.000458141 0.000306964 12 1 0.000282218 -0.000021573 0.001913692 13 1 0.001081823 -0.001969085 -0.000535890 14 1 0.000901105 0.001979344 -0.000876006 15 1 0.000722565 -0.001623505 -0.000464317 16 1 -0.000559701 -0.000185169 0.002285764 17 1 -0.000888051 0.001468167 0.000610656 18 1 -0.000837570 -0.001969722 0.000507855 19 1 0.000696320 -0.001641194 -0.000584408 20 1 -0.002290795 0.000031915 -0.000273697 ------------------------------------------------------------------- Cartesian Forces: Max 0.015629754 RMS 0.002573573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002430983 RMS 0.000927480 Search for a local minimum. Step number 3 out of a maximum of 120 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= 4.99D-04 DEPred=-4.80D-04 R=-1.04D+00 Trust test=-1.04D+00 RLast= 2.97D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00281 0.00491 0.00512 0.00695 0.01629 Eigenvalues --- 0.02146 0.03356 0.03580 0.03924 0.04295 Eigenvalues --- 0.04641 0.04802 0.04969 0.05243 0.05483 Eigenvalues --- 0.05535 0.05959 0.06384 0.07168 0.08095 Eigenvalues --- 0.08120 0.08267 0.08832 0.09287 0.10401 Eigenvalues --- 0.12141 0.14019 0.15653 0.16000 0.16047 Eigenvalues --- 0.16535 0.18443 0.21612 0.24370 0.25052 Eigenvalues --- 0.27682 0.27861 0.28308 0.28899 0.29408 Eigenvalues --- 0.30018 0.30174 0.31889 0.31901 0.31935 Eigenvalues --- 0.31944 0.31964 0.31976 0.32017 0.32061 Eigenvalues --- 0.32103 0.32138 0.32191 0.99900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.30109677D-03. DidBck=T Rises=T En-DIIS coefs: 0.40862 0.59138 Iteration 1 RMS(Cart)= 0.01260597 RMS(Int)= 0.00037443 Iteration 2 RMS(Cart)= 0.00039430 RMS(Int)= 0.00004693 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89353 0.00022 -0.00145 0.00081 -0.00065 2.89288 R2 2.90739 0.00054 -0.00036 0.00021 -0.00017 2.90721 R3 2.06515 0.00187 0.00375 0.00106 0.00481 2.06996 R4 2.05926 0.00224 0.00517 0.00021 0.00538 2.06465 R5 2.89478 0.00010 0.00014 -0.00133 -0.00121 2.89357 R6 2.06727 0.00182 0.00347 0.00114 0.00461 2.07187 R7 2.06001 0.00217 0.00522 0.00003 0.00525 2.06526 R8 2.91803 0.00117 -0.00128 0.00165 0.00039 2.91841 R9 2.06721 0.00183 0.00324 0.00138 0.00462 2.07183 R10 2.06031 0.00229 0.00462 0.00079 0.00542 2.06572 R11 2.88697 0.00007 -0.00034 0.00159 0.00126 2.88822 R12 2.07572 0.00090 0.00258 0.00079 0.00337 2.07909 R13 2.88130 0.00043 0.00253 -0.00073 0.00181 2.88311 R14 2.87027 0.00022 0.00163 0.00005 0.00169 2.87197 R15 2.28985 -0.00029 -0.00024 -0.00006 -0.00031 2.28954 R16 2.05391 0.00243 0.00503 0.00090 0.00593 2.05984 R17 2.06999 0.00103 0.00287 0.00072 0.00359 2.07358 R18 2.05940 0.00192 0.00409 0.00084 0.00493 2.06433 R19 2.05714 0.00230 0.00397 0.00153 0.00550 2.06264 R20 2.05315 0.00232 0.00508 0.00059 0.00567 2.05881 A1 1.94499 -0.00027 0.00038 -0.00093 -0.00053 1.94446 A2 1.90837 -0.00003 -0.00285 0.00292 0.00010 1.90847 A3 1.93593 -0.00019 -0.00207 0.00035 -0.00175 1.93418 A4 1.90094 0.00019 -0.00034 0.00188 0.00153 1.90247 A5 1.91422 0.00030 0.00417 -0.00465 -0.00048 1.91373 A6 1.85701 0.00001 0.00069 0.00057 0.00127 1.85828 A7 1.94501 0.00018 -0.00575 0.00253 -0.00313 1.94188 A8 1.90837 0.00011 0.00051 0.00222 0.00271 1.91108 A9 1.92391 -0.00031 0.00045 -0.00255 -0.00215 1.92176 A10 1.90768 0.00007 0.00108 0.00170 0.00276 1.91044 A11 1.92018 -0.00018 0.00207 -0.00391 -0.00187 1.91830 A12 1.85651 0.00014 0.00200 -0.00003 0.00199 1.85850 A13 1.96933 -0.00035 0.00043 -0.00208 -0.00155 1.96778 A14 1.91060 -0.00001 -0.00325 0.00297 -0.00030 1.91030 A15 1.93039 -0.00023 -0.00298 0.00103 -0.00198 1.92841 A16 1.89515 0.00027 -0.00021 0.00223 0.00199 1.89714 A17 1.89948 0.00038 0.00494 -0.00398 0.00092 1.90040 A18 1.85507 -0.00004 0.00115 -0.00003 0.00115 1.85622 A19 1.91498 0.00071 0.01064 -0.00417 0.00655 1.92153 A20 1.86400 0.00040 0.00504 -0.00218 0.00291 1.86691 A21 1.97357 -0.00111 -0.00518 -0.00013 -0.00537 1.96820 A22 1.83651 -0.00098 -0.00277 -0.00078 -0.00348 1.83302 A23 1.96488 0.00063 -0.00199 0.00271 0.00069 1.96557 A24 1.90197 0.00034 -0.00554 0.00437 -0.00115 1.90082 A25 2.00951 -0.00012 0.00541 0.00261 0.00833 2.01785 A26 2.13916 0.00052 -0.00182 0.00126 -0.00045 2.13872 A27 2.12908 -0.00006 -0.00082 -0.00175 -0.00246 2.12662 A28 1.94811 0.00094 0.00717 -0.00119 0.00607 1.95418 A29 1.96400 -0.00105 -0.00703 0.00037 -0.00666 1.95734 A30 1.90268 0.00057 0.00277 -0.00052 0.00222 1.90490 A31 1.88827 0.00064 0.00267 -0.00015 0.00245 1.89072 A32 1.87887 -0.00144 -0.00322 -0.00080 -0.00400 1.87487 A33 1.87880 0.00028 -0.00264 0.00237 -0.00025 1.87855 A34 1.92355 0.00046 0.00054 0.00149 0.00203 1.92558 A35 1.93602 0.00002 0.00100 -0.00076 0.00025 1.93627 A36 1.94480 -0.00052 0.00309 -0.00481 -0.00172 1.94308 A37 1.89071 -0.00023 -0.00221 0.00140 -0.00081 1.88990 A38 1.89536 0.00002 -0.00478 0.00382 -0.00096 1.89440 A39 1.87160 0.00025 0.00210 -0.00094 0.00117 1.87277 D1 -0.95384 -0.00025 -0.01360 0.00038 -0.01323 -0.96706 D2 1.15705 0.00003 -0.01560 0.00562 -0.00998 1.14707 D3 -3.09114 0.00008 -0.01261 0.00541 -0.00722 -3.09836 D4 1.14860 -0.00020 -0.01566 0.00407 -0.01158 1.13702 D5 -3.02370 0.00007 -0.01766 0.00931 -0.00834 -3.03203 D6 -0.98870 0.00013 -0.01468 0.00910 -0.00557 -0.99427 D7 -3.09197 -0.00031 -0.01775 0.00675 -0.01100 -3.10297 D8 -0.98108 -0.00004 -0.01975 0.01199 -0.00776 -0.98884 D9 1.05391 0.00001 -0.01676 0.01178 -0.00499 1.04892 D10 0.91413 -0.00061 -0.00527 -0.00412 -0.00935 0.90478 D11 3.04107 0.00017 -0.00166 -0.00493 -0.00654 3.03453 D12 -1.15911 0.00023 -0.00751 -0.00208 -0.00955 -1.16866 D13 -1.19267 -0.00053 -0.00174 -0.00842 -0.01015 -1.20282 D14 0.93428 0.00025 0.00187 -0.00923 -0.00735 0.92693 D15 3.01728 0.00031 -0.00398 -0.00638 -0.01036 3.00692 D16 3.06470 -0.00082 -0.00471 -0.00758 -0.01227 3.05242 D17 -1.09154 -0.00005 -0.00110 -0.00839 -0.00947 -1.10101 D18 0.99146 0.00002 -0.00695 -0.00553 -0.01248 0.97898 D19 0.97057 0.00034 0.00914 0.00410 0.01325 0.98382 D20 -1.14195 0.00023 0.01140 0.00057 0.01196 -1.12999 D21 3.10289 0.00042 0.01367 -0.00178 0.01190 3.11479 D22 -1.14072 0.00004 0.01148 -0.00144 0.01003 -1.13069 D23 3.02994 -0.00007 0.01374 -0.00498 0.00874 3.03868 D24 0.99160 0.00012 0.01600 -0.00733 0.00868 1.00028 D25 3.11002 -0.00006 0.00723 -0.00015 0.00709 3.11712 D26 0.99750 -0.00017 0.00949 -0.00369 0.00580 1.00330 D27 -1.04085 0.00002 0.01175 -0.00604 0.00574 -1.03511 D28 -0.91575 0.00039 0.01236 -0.00398 0.00836 -0.90739 D29 1.06613 -0.00020 0.01711 -0.00806 0.00902 1.07516 D30 -3.12517 -0.00017 0.01052 -0.00417 0.00635 -3.11882 D31 1.20554 0.00034 0.00838 -0.00003 0.00836 1.21390 D32 -3.09576 -0.00025 0.01313 -0.00410 0.00902 -3.08673 D33 -1.00388 -0.00022 0.00654 -0.00021 0.00635 -0.99753 D34 -3.06535 0.00065 0.01229 -0.00099 0.01129 -3.05406 D35 -1.08346 0.00006 0.01703 -0.00506 0.01195 -1.07151 D36 1.00842 0.00009 0.01044 -0.00117 0.00927 1.01770 D37 0.89556 -0.00156 -0.03632 0.00490 -0.03141 0.86414 D38 -2.35588 0.00192 0.05276 0.02612 0.07899 -2.27689 D39 -1.10400 -0.00185 -0.04571 0.00976 -0.03601 -1.14001 D40 1.92775 0.00163 0.04337 0.03097 0.07440 2.00215 D41 3.10988 -0.00198 -0.03630 0.00351 -0.03283 3.07705 D42 -0.14156 0.00149 0.05278 0.02472 0.07758 -0.06398 D43 -1.00461 0.00013 0.00838 -0.00903 -0.00062 -1.00524 D44 1.08928 0.00016 0.00663 -0.00680 -0.00015 1.08912 D45 -3.11006 0.00014 0.01201 -0.01167 0.00036 -3.10971 D46 3.09591 -0.00045 -0.00020 -0.00549 -0.00570 3.09020 D47 -1.09339 -0.00042 -0.00196 -0.00326 -0.00523 -1.09862 D48 0.99046 -0.00043 0.00343 -0.00813 -0.00472 0.98573 D49 1.06537 0.00018 0.00781 -0.00889 -0.00109 1.06428 D50 -3.12393 0.00021 0.00605 -0.00667 -0.00062 -3.12455 D51 -1.04008 0.00019 0.01144 -0.01154 -0.00011 -1.04019 D52 -0.90904 0.00159 0.03411 -0.00147 0.03260 -0.87645 D53 -3.07911 0.00183 0.03630 -0.00103 0.03523 -3.04388 D54 1.17832 0.00193 0.03970 -0.00332 0.03635 1.21468 D55 2.34169 -0.00190 -0.05443 -0.02276 -0.07710 2.26459 D56 0.17162 -0.00166 -0.05223 -0.02232 -0.07447 0.09716 D57 -1.85413 -0.00156 -0.04883 -0.02460 -0.07334 -1.92748 Item Value Threshold Converged? Maximum Force 0.002431 0.000450 NO RMS Force 0.000927 0.000300 NO Maximum Displacement 0.066539 0.001800 NO RMS Displacement 0.012544 0.001200 NO Predicted change in Energy=-6.808579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015899 0.008523 0.005526 2 6 0 -0.006211 -0.015046 1.536162 3 6 0 1.424152 -0.005448 2.082584 4 6 0 2.248329 1.198878 1.577240 5 6 0 2.174797 1.282984 0.052946 6 6 0 0.778713 1.206351 -0.542713 7 1 0 0.870425 1.176353 -1.628455 8 1 0 0.257442 2.135130 -0.278707 9 8 0 3.160436 1.402336 -0.641442 10 1 0 1.743312 2.107433 1.937708 11 6 0 3.683088 1.191864 2.095990 12 1 0 3.691637 1.183623 3.188320 13 1 0 4.221328 0.310471 1.742685 14 1 0 4.233206 2.067012 1.751834 15 1 0 1.934343 -0.929575 1.786424 16 1 0 1.416135 0.004986 3.175639 17 1 0 -0.549330 0.857030 1.919008 18 1 0 -0.538382 -0.896835 1.901741 19 1 0 0.427983 -0.917979 -0.374489 20 1 0 -1.039210 0.040947 -0.375891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530849 0.000000 3 C 2.527472 1.531211 0.000000 4 C 3.002326 2.560908 1.544357 0.000000 5 C 2.534886 2.939661 2.518522 1.528382 0.000000 6 C 1.538430 2.535673 2.962639 2.579540 1.519780 7 H 2.195288 3.493240 3.933838 3.489356 2.130696 8 H 2.162860 2.826043 3.393963 2.878323 2.124240 9 O 3.528510 4.096167 3.523756 2.407464 1.211571 10 H 3.351653 2.779746 2.141756 1.100206 2.101956 11 C 4.410538 3.921857 2.556663 1.525675 2.541117 12 H 5.025621 4.223803 2.788912 2.163088 3.484429 13 H 4.589444 4.245080 2.835407 2.170107 2.826534 14 H 5.034071 4.728016 3.506461 2.173448 2.781721 15 H 2.802689 2.159802 1.096366 2.161633 2.821025 16 H 3.478556 2.170565 1.093134 2.161667 3.458332 17 H 2.160076 1.096387 2.159921 2.839113 3.329338 18 H 2.165247 1.092889 2.163057 3.501867 3.940938 19 H 1.095375 2.157406 2.803975 3.406463 2.842235 20 H 1.092564 2.173975 3.480575 3.995427 3.472232 6 7 8 9 10 6 C 0.000000 7 H 1.090022 0.000000 8 H 1.097294 1.765452 0.000000 9 O 2.391811 2.503879 3.015947 0.000000 10 H 2.809784 3.787659 2.668534 3.026122 0.000000 11 C 3.924074 4.667205 4.273639 2.794816 2.150826 12 H 4.733524 5.582169 4.971855 3.872608 2.492675 13 H 4.228149 4.831449 4.809138 2.828732 3.067193 14 H 4.235470 4.850559 4.464800 2.705624 2.497149 15 H 3.364898 4.150693 4.058224 3.582687 3.046769 16 H 3.959258 4.974859 4.220497 4.423266 2.461667 17 H 2.818828 3.834340 2.667278 4.540443 2.611526 18 H 3.483316 4.329565 3.818443 5.043334 3.772672 19 H 2.159650 2.480809 3.059368 3.594638 4.028581 20 H 2.165836 2.550445 2.465026 4.422773 4.167198 11 12 13 14 15 11 C 0.000000 12 H 1.092395 0.000000 13 H 1.091503 1.769979 0.000000 14 H 1.089476 1.771205 1.756605 0.000000 15 H 2.766667 3.085288 2.601909 3.776971 0.000000 16 H 2.777301 2.562666 3.164773 3.770287 1.752673 17 H 4.249330 4.438876 4.805102 4.936057 3.062379 18 H 4.713937 4.886374 4.913016 5.619156 2.475628 19 H 4.598958 5.268944 4.514531 5.283100 2.634160 20 H 5.452972 6.032431 5.677524 6.035771 3.802569 16 17 18 19 20 16 H 0.000000 17 H 2.483577 0.000000 18 H 2.501246 1.753984 0.000000 19 H 3.798910 3.060380 2.472960 0.000000 20 H 4.317798 2.484458 2.513538 1.752768 0.000000 Stoichiometry C7H12O Framework group C1[X(C7H12O)] Deg. of freedom 54 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 -1.975513 0.302408 -0.290648 2 6 0 -1.626800 -1.138235 0.092034 3 6 0 -0.175787 -1.471983 -0.265427 4 6 0 0.836986 -0.503382 0.383529 5 6 0 0.448910 0.943321 0.079556 6 6 0 -1.001798 1.305453 0.351651 7 1 0 -1.172010 2.324133 0.003130 8 1 0 -1.143679 1.298337 1.439710 9 8 0 1.240186 1.753631 -0.350774 10 1 0 0.725898 -0.605508 1.473338 11 6 0 2.280774 -0.816104 0.002263 12 1 0 2.533739 -1.841202 0.282457 13 1 0 2.432459 -0.707732 -1.073203 14 1 0 2.976784 -0.139830 0.497421 15 1 0 -0.050046 -1.434574 -1.353915 16 1 0 0.067653 -2.493675 0.037600 17 1 0 -1.779127 -1.277933 1.168764 18 1 0 -2.303348 -1.834558 -0.409786 19 1 0 -1.930884 0.409490 -1.379863 20 1 0 -2.999561 0.545135 0.002789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8610369 1.9915390 1.2833906 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A symmetry. There are 288 symmetry adapted basis functions of A symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 390.5754888272 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 288 RedAO= T EigKep= 1.55D-05 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199218/Gau-1654219.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999987 -0.000320 0.000189 -0.005088 Ang= -0.58 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -349.314595202 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0045 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 0.000235982 -0.000177810 0.000223472 2 6 0.000381461 0.000242871 -0.000185692 3 6 -0.000434698 -0.000307596 -0.000417683 4 6 0.000544325 0.000720904 -0.000298044 5 6 0.000056043 -0.000267927 0.000111461 6 6 0.000245630 0.000475881 0.000230617 7 1 0.000042678 -0.000095886 -0.000279641 8 1 -0.000217031 0.000080435 0.000135633 9 8 0.000081655 -0.000215055 -0.000018831 10 1 -0.000227433 -0.000010169 0.000165779 11 6 -0.000450168 -0.000019370 0.000062969 12 1 0.000004534 0.000009918 0.000171810 13 1 0.000121190 -0.000262071 -0.000104993 14 1 0.000228699 0.000321092 -0.000192419 15 1 0.000089350 -0.000141597 -0.000086958 16 1 -0.000055657 -0.000005490 0.000387454 17 1 -0.000091876 0.000149823 0.000031736 18 1 -0.000234835 -0.000403251 0.000103752 19 1 0.000086918 -0.000149608 -0.000025583 20 1 -0.000406769 0.000054907 -0.000014839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720904 RMS 0.000246041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000542563 RMS 0.000126200 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.86D-04 DEPred=-6.81D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 4.2426D-01 6.4064D-01 Trust test= 1.01D+00 RLast= 2.14D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00280 0.00478 0.00514 0.00643 0.01661 Eigenvalues --- 0.02146 0.03404 0.03596 0.04015 0.04283 Eigenvalues --- 0.04717 0.04825 0.04973 0.05389 0.05515 Eigenvalues --- 0.05525 0.05955 0.06486 0.07149 0.08087 Eigenvalues --- 0.08132 0.08293 0.08833 0.09382 0.10557 Eigenvalues --- 0.12143 0.14136 0.15853 0.16001 0.16041 Eigenvalues --- 0.16565 0.18637 0.21603 0.25027 0.27226 Eigenvalues --- 0.27838 0.28094 0.28620 0.28901 0.29767 Eigenvalues --- 0.30052 0.31788 0.31890 0.31901 0.31942 Eigenvalues --- 0.31947 0.31970 0.31983 0.32062 0.32088 Eigenvalues --- 0.32110 0.32144 0.32569 0.99923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.39388475D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.75264 -0.26583 -0.48681 Iteration 1 RMS(Cart)= 0.00819560 RMS(Int)= 0.00010952 Iteration 2 RMS(Cart)= 0.00004850 RMS(Int)= 0.00010205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89288 -0.00021 0.00071 -0.00109 -0.00043 2.89245 R2 2.90721 0.00027 0.00017 0.00158 0.00175 2.90896 R3 2.06996 0.00017 0.00053 -0.00008 0.00046 2.07042 R4 2.06465 0.00039 -0.00020 0.00163 0.00142 2.06607 R5 2.89357 -0.00016 -0.00102 0.00057 -0.00050 2.89307 R6 2.07187 0.00018 0.00061 -0.00010 0.00051 2.07238 R7 2.06526 0.00047 -0.00035 0.00220 0.00185 2.06711 R8 2.91841 0.00054 0.00135 0.00164 0.00298 2.92140 R9 2.07183 0.00018 0.00081 -0.00024 0.00057 2.07240 R10 2.06572 0.00039 0.00027 0.00120 0.00147 2.06719 R11 2.88822 -0.00017 0.00122 -0.00276 -0.00148 2.88674 R12 2.07909 0.00015 0.00041 0.00004 0.00045 2.07954 R13 2.88311 -0.00011 -0.00072 -0.00015 -0.00088 2.88223 R14 2.87197 0.00003 -0.00007 -0.00035 -0.00036 2.87160 R15 2.28954 0.00006 -0.00003 0.00015 0.00012 2.28965 R16 2.05984 0.00028 0.00032 0.00058 0.00090 2.06075 R17 2.07358 0.00020 0.00034 0.00034 0.00069 2.07427 R18 2.06433 0.00017 0.00034 0.00008 0.00042 2.06475 R19 2.06264 0.00031 0.00087 0.00022 0.00110 2.06374 R20 2.05881 0.00043 0.00008 0.00156 0.00164 2.06045 A1 1.94446 0.00003 -0.00071 0.00106 0.00028 1.94474 A2 1.90847 -0.00002 0.00242 -0.00251 -0.00006 1.90841 A3 1.93418 -0.00009 0.00039 -0.00188 -0.00150 1.93268 A4 1.90247 -0.00001 0.00144 -0.00126 0.00017 1.90265 A5 1.91373 0.00004 -0.00379 0.00408 0.00032 1.91405 A6 1.85828 0.00004 0.00039 0.00046 0.00083 1.85911 A7 1.94188 -0.00004 0.00238 -0.00130 0.00101 1.94289 A8 1.91108 0.00001 0.00162 -0.00226 -0.00064 1.91044 A9 1.92176 -0.00003 -0.00199 0.00124 -0.00071 1.92104 A10 1.91044 0.00001 0.00119 -0.00142 -0.00025 1.91019 A11 1.91830 0.00005 -0.00311 0.00349 0.00041 1.91872 A12 1.85850 0.00001 -0.00015 0.00028 0.00013 1.85862 A13 1.96778 0.00007 -0.00152 0.00136 -0.00026 1.96753 A14 1.91030 0.00000 0.00245 -0.00201 0.00048 1.91078 A15 1.92841 -0.00008 0.00096 -0.00146 -0.00050 1.92791 A16 1.89714 -0.00004 0.00167 -0.00192 -0.00024 1.89690 A17 1.90040 0.00001 -0.00337 0.00357 0.00024 1.90064 A18 1.85622 0.00003 -0.00008 0.00041 0.00031 1.85654 A19 1.92153 -0.00013 -0.00383 -0.00144 -0.00524 1.91628 A20 1.86691 -0.00006 -0.00196 0.00067 -0.00131 1.86560 A21 1.96820 0.00011 0.00022 0.00126 0.00149 1.96969 A22 1.83302 0.00011 -0.00034 0.00328 0.00291 1.83593 A23 1.96557 -0.00005 0.00216 -0.00210 0.00002 1.96560 A24 1.90082 0.00000 0.00369 -0.00139 0.00230 1.90312 A25 2.01785 -0.00003 0.00182 -0.00379 -0.00243 2.01542 A26 2.13872 -0.00002 0.00116 0.00053 0.00101 2.13972 A27 2.12662 0.00005 -0.00117 0.00326 0.00140 2.12802 A28 1.95418 -0.00000 -0.00133 -0.00088 -0.00218 1.95200 A29 1.95734 -0.00010 0.00077 -0.00145 -0.00069 1.95666 A30 1.90490 -0.00005 -0.00061 -0.00013 -0.00075 1.90415 A31 1.89072 0.00001 -0.00036 -0.00002 -0.00040 1.89032 A32 1.87487 0.00008 -0.00036 0.00269 0.00233 1.87720 A33 1.87855 0.00007 0.00198 -0.00000 0.00198 1.88053 A34 1.92558 0.00002 0.00108 -0.00075 0.00034 1.92592 A35 1.93627 -0.00005 -0.00064 -0.00017 -0.00081 1.93545 A36 1.94308 -0.00001 -0.00383 0.00352 -0.00032 1.94276 A37 1.88990 0.00001 0.00120 -0.00089 0.00032 1.89022 A38 1.89440 0.00002 0.00321 -0.00225 0.00097 1.89536 A39 1.87277 0.00001 -0.00085 0.00041 -0.00045 1.87232 D1 -0.96706 0.00002 0.00124 0.00420 0.00547 -0.96159 D2 1.14707 0.00002 0.00533 0.00006 0.00539 1.15246 D3 -3.09836 0.00001 0.00495 -0.00021 0.00476 -3.09360 D4 1.13702 0.00002 0.00418 0.00163 0.00583 1.14285 D5 -3.03203 0.00001 0.00827 -0.00251 0.00575 -3.02628 D6 -0.99427 0.00001 0.00789 -0.00277 0.00511 -0.98916 D7 -3.10297 0.00001 0.00633 -0.00044 0.00593 -3.09704 D8 -0.98884 0.00000 0.01042 -0.00458 0.00585 -0.98299 D9 1.04892 -0.00001 0.01004 -0.00485 0.00521 1.05413 D10 0.90478 0.00005 -0.00270 0.00339 0.00073 0.90552 D11 3.03453 -0.00001 -0.00355 0.00167 -0.00188 3.03266 D12 -1.16866 -0.00002 -0.00101 0.00068 -0.00033 -1.16899 D13 -1.20282 0.00006 -0.00621 0.00669 0.00052 -1.20230 D14 0.92693 0.00000 -0.00707 0.00497 -0.00209 0.92484 D15 3.00692 -0.00001 -0.00452 0.00398 -0.00054 3.00638 D16 3.05242 -0.00001 -0.00536 0.00458 -0.00076 3.05166 D17 -1.10101 -0.00007 -0.00622 0.00285 -0.00337 -1.10438 D18 0.97898 -0.00008 -0.00367 0.00186 -0.00182 0.97716 D19 0.98382 0.00001 0.00244 -0.00352 -0.00111 0.98271 D20 -1.12999 0.00001 -0.00039 -0.00057 -0.00097 -1.13097 D21 3.11479 0.00002 -0.00229 0.00098 -0.00135 3.11344 D22 -1.13069 0.00002 -0.00190 0.00111 -0.00079 -1.13148 D23 3.03868 0.00002 -0.00473 0.00406 -0.00066 3.03802 D24 1.00028 0.00003 -0.00664 0.00561 -0.00103 0.99924 D25 3.11712 -0.00003 -0.00061 -0.00042 -0.00104 3.11607 D26 1.00330 -0.00003 -0.00345 0.00253 -0.00091 1.00239 D27 -1.03511 -0.00001 -0.00535 0.00408 -0.00128 -1.03639 D28 -0.90739 -0.00007 -0.00388 -0.00426 -0.00819 -0.91558 D29 1.07516 -0.00004 -0.00729 -0.00076 -0.00805 1.06711 D30 -3.11882 -0.00000 -0.00388 -0.00129 -0.00519 -3.12401 D31 1.21390 -0.00005 -0.00061 -0.00726 -0.00791 1.20599 D32 -3.08673 -0.00001 -0.00402 -0.00376 -0.00777 -3.09451 D33 -0.99753 0.00002 -0.00061 -0.00429 -0.00492 -1.00245 D34 -3.05406 -0.00003 -0.00162 -0.00589 -0.00754 -3.06160 D35 -1.07151 0.00001 -0.00503 -0.00239 -0.00740 -1.07891 D36 1.01770 0.00004 -0.00162 -0.00293 -0.00455 1.01315 D37 0.86414 0.00007 0.00625 0.00899 0.01523 0.87938 D38 -2.27689 0.00005 0.01602 0.00556 0.02158 -2.25531 D39 -1.14001 0.00014 0.01053 0.00715 0.01767 -1.12234 D40 2.00215 0.00011 0.02030 0.00372 0.02401 2.02616 D41 3.07705 0.00009 0.00517 0.00791 0.01308 3.09012 D42 -0.06398 0.00006 0.01494 0.00448 0.01942 -0.04456 D43 -1.00524 -0.00005 -0.00737 -0.00331 -0.01068 -1.01591 D44 1.08912 -0.00005 -0.00557 -0.00502 -0.01059 1.07854 D45 -3.10971 -0.00008 -0.00962 -0.00229 -0.01191 -3.12161 D46 3.09020 0.00007 -0.00413 -0.00068 -0.00481 3.08540 D47 -1.09862 0.00007 -0.00233 -0.00239 -0.00472 -1.10334 D48 0.98573 0.00004 -0.00638 0.00034 -0.00604 0.97969 D49 1.06428 -0.00005 -0.00725 -0.00261 -0.00986 1.05442 D50 -3.12455 -0.00005 -0.00545 -0.00432 -0.00977 -3.13432 D51 -1.04019 -0.00008 -0.00950 -0.00160 -0.01109 -1.05128 D52 -0.87645 -0.00013 -0.00354 -0.00895 -0.01249 -0.88893 D53 -3.04388 -0.00001 -0.00337 -0.00650 -0.00986 -3.05374 D54 1.21468 -0.00014 -0.00532 -0.00789 -0.01320 1.20147 D55 2.26459 -0.00010 -0.01323 -0.00555 -0.01878 2.24581 D56 0.09716 0.00001 -0.01305 -0.00310 -0.01616 0.08100 D57 -1.92748 -0.00011 -0.01501 -0.00449 -0.01950 -1.94697 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.054179 0.001800 NO RMS Displacement 0.008201 0.001200 NO Predicted change in Energy=-1.069283D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018213 0.012233 0.005110 2 6 0 -0.004878 -0.018155 1.535370 3 6 0 1.425953 -0.008691 2.079821 4 6 0 2.248512 1.199737 1.576816 5 6 0 2.177508 1.275490 0.052751 6 6 0 0.780046 1.210025 -0.540508 7 1 0 0.870067 1.182593 -1.626939 8 1 0 0.262101 2.139534 -0.271069 9 8 0 3.164863 1.373665 -0.642623 10 1 0 1.736976 2.105945 1.934720 11 6 0 3.681920 1.198806 2.097980 12 1 0 3.688909 1.201344 3.190572 13 1 0 4.220951 0.313635 1.753647 14 1 0 4.232592 2.071055 1.744715 15 1 0 1.937494 -0.931200 1.779847 16 1 0 1.418830 -0.001789 3.173687 17 1 0 -0.548706 0.851780 1.922824 18 1 0 -0.535999 -0.903065 1.897854 19 1 0 0.420948 -0.914653 -0.380113 20 1 0 -1.043580 0.050746 -0.372355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530620 0.000000 3 C 2.527940 1.530945 0.000000 4 C 3.003077 2.561786 1.545936 0.000000 5 C 2.533630 2.938450 2.514552 1.527598 0.000000 6 C 1.539358 2.536494 2.961181 2.576735 1.519587 7 H 2.195990 3.493927 3.932969 3.487758 2.130585 8 H 2.163391 2.826680 3.390592 2.871190 2.126080 9 O 3.522077 4.089997 3.513747 2.407459 1.211632 10 H 3.344804 2.775848 2.142306 1.100444 2.103695 11 C 4.413507 3.923009 2.558860 1.525211 2.540097 12 H 5.030299 4.227403 2.796234 2.163089 3.483640 13 H 4.595513 4.244451 2.832366 2.169553 2.827343 14 H 5.033320 4.729140 3.509253 2.173466 2.778315 15 H 2.804380 2.160146 1.096668 2.163064 2.812463 16 H 3.479249 2.170552 1.093911 2.163801 3.456483 17 H 2.159604 1.096657 2.159708 2.839934 3.333009 18 H 2.165261 1.093870 2.163856 3.504047 3.938735 19 H 1.095617 2.157339 2.807504 3.411775 2.840704 20 H 1.093317 2.173262 3.480704 3.994662 3.472193 6 7 8 9 10 6 C 0.000000 7 H 1.090500 0.000000 8 H 1.097657 1.767411 0.000000 9 O 2.392605 2.504291 3.025002 0.000000 10 H 2.800918 3.780149 2.653656 3.036082 0.000000 11 C 3.922068 4.667097 4.265270 2.794428 2.152292 12 H 4.731017 5.581634 4.960461 3.872687 2.491086 13 H 4.231606 4.838582 4.806857 2.825083 3.068435 14 H 4.228911 4.843964 4.453412 2.706618 2.503082 15 H 3.362823 4.148941 4.054948 3.561909 3.047694 16 H 3.958760 4.974929 4.217776 4.416416 2.465521 17 H 2.821688 3.837079 2.669997 4.543619 2.607184 18 H 3.484643 4.330262 3.820811 5.033280 3.771195 19 H 2.160772 2.480872 3.060258 3.582510 4.026710 20 H 2.167444 2.552862 2.465379 4.419746 4.156673 11 12 13 14 15 11 C 0.000000 12 H 1.092617 0.000000 13 H 1.092084 1.770833 0.000000 14 H 1.090346 1.772706 1.757481 0.000000 15 H 2.771489 3.099249 2.600861 3.779185 0.000000 16 H 2.778515 2.569255 3.157196 3.775698 1.753741 17 H 4.248447 4.436977 4.802900 4.937526 3.062785 18 H 4.716858 4.893823 4.912202 5.622125 2.476466 19 H 4.608859 5.282689 4.527874 5.287529 2.639244 20 H 5.454443 6.034466 5.683686 6.033376 3.805653 16 17 18 19 20 16 H 0.000000 17 H 2.482829 0.000000 18 H 2.502280 1.755069 0.000000 19 H 3.802445 3.060071 2.470833 0.000000 20 H 4.317481 2.480807 2.514209 1.754110 0.000000 Stoichiometry C7H12O Framework group C1[X(C7H12O)] Deg. of freedom 54 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 -1.976811 0.300656 -0.284681 2 6 0 -1.623643 -1.142127 0.084705 3 6 0 -0.171383 -1.468745 -0.273145 4 6 0 0.838346 -0.501433 0.386153 5 6 0 0.446825 0.942968 0.079606 6 6 0 -1.002525 1.301398 0.362548 7 1 0 -1.175862 2.322400 0.020937 8 1 0 -1.141222 1.284777 1.451279 9 8 0 1.231562 1.751431 -0.366071 10 1 0 0.718812 -0.607736 1.474909 11 6 0 2.284542 -0.809263 0.011954 12 1 0 2.541638 -1.831859 0.298331 13 1 0 2.438960 -0.705389 -1.064156 14 1 0 2.975744 -0.125687 0.505732 15 1 0 -0.043495 -1.422036 -1.361329 16 1 0 0.074249 -2.492902 0.022502 17 1 0 -1.777218 -1.291974 1.160166 18 1 0 -2.298437 -1.835984 -0.424968 19 1 0 -1.936755 0.416723 -1.373396 20 1 0 -3.001020 0.537497 0.015724 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8640305 1.9901836 1.2854996 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A symmetry. There are 288 symmetry adapted basis functions of A symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 390.6110768200 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 288 RedAO= T EigKep= 1.54D-05 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199218/Gau-1654219.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000566 -0.000063 -0.001227 Ang= -0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -349.314614512 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0045 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 0.000015904 -0.000167046 -0.000056950 2 6 -0.000053218 0.000077367 0.000050681 3 6 0.000043500 -0.000198061 0.000095931 4 6 0.000015441 0.000467960 -0.000098554 5 6 -0.000066340 -0.000311438 0.000085123 6 6 0.000038369 0.000405369 -0.000159836 7 1 -0.000124429 -0.000041229 0.000022247 8 1 -0.000002218 -0.000136171 -0.000007395 9 8 -0.000063664 -0.000087792 -0.000009936 10 1 0.000030291 -0.000137133 0.000076009 11 6 -0.000068307 -0.000104568 0.000010760 12 1 0.000066345 0.000028674 0.000007094 13 1 -0.000006332 0.000069192 0.000050500 14 1 -0.000052325 -0.000074078 0.000070623 15 1 0.000025067 0.000044884 -0.000005680 16 1 0.000019399 0.000009254 -0.000091174 17 1 -0.000010399 -0.000013199 0.000033108 18 1 0.000075781 0.000105629 -0.000037306 19 1 0.000014751 0.000045764 -0.000039681 20 1 0.000102383 0.000016621 0.000004437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467960 RMS 0.000114239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161743 RMS 0.000056484 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.93D-05 DEPred=-1.07D-05 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 7.19D-02 DXNew= 7.1352D-01 2.1575D-01 Trust test= 1.81D+00 RLast= 7.19D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00250 0.00330 0.00503 0.00572 0.01634 Eigenvalues --- 0.02151 0.03400 0.03576 0.04051 0.04248 Eigenvalues --- 0.04595 0.04795 0.04975 0.05438 0.05526 Eigenvalues --- 0.05534 0.05965 0.06576 0.07151 0.08095 Eigenvalues --- 0.08191 0.08320 0.08778 0.09243 0.10536 Eigenvalues --- 0.12148 0.14105 0.15946 0.16021 0.16053 Eigenvalues --- 0.16551 0.19169 0.21441 0.25073 0.27082 Eigenvalues --- 0.27816 0.28035 0.28516 0.28903 0.29967 Eigenvalues --- 0.30048 0.31855 0.31900 0.31920 0.31945 Eigenvalues --- 0.31968 0.31981 0.32022 0.32077 0.32086 Eigenvalues --- 0.32121 0.32378 0.36054 0.99949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.02603399D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.73001 -0.77007 -0.00299 0.04305 Iteration 1 RMS(Cart)= 0.00567685 RMS(Int)= 0.00002449 Iteration 2 RMS(Cart)= 0.00002857 RMS(Int)= 0.00000769 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89245 0.00007 -0.00039 0.00074 0.00035 2.89281 R2 2.90896 -0.00004 0.00126 -0.00078 0.00048 2.90944 R3 2.07042 -0.00002 0.00041 -0.00046 -0.00004 2.07037 R4 2.06607 -0.00010 0.00120 -0.00129 -0.00009 2.06598 R5 2.89307 -0.00002 -0.00031 0.00012 -0.00019 2.89288 R6 2.07238 0.00001 0.00044 -0.00034 0.00010 2.07248 R7 2.06711 -0.00013 0.00152 -0.00162 -0.00010 2.06701 R8 2.92140 -0.00004 0.00207 -0.00097 0.00109 2.92249 R9 2.07240 -0.00002 0.00047 -0.00046 0.00000 2.07241 R10 2.06719 -0.00009 0.00119 -0.00121 -0.00002 2.06718 R11 2.88674 0.00008 -0.00116 0.00094 -0.00022 2.88652 R12 2.07954 -0.00010 0.00038 -0.00077 -0.00038 2.07915 R13 2.88223 -0.00001 -0.00053 0.00004 -0.00049 2.88174 R14 2.87160 0.00003 -0.00022 0.00005 -0.00017 2.87144 R15 2.28965 -0.00005 0.00008 -0.00010 -0.00002 2.28963 R16 2.06075 -0.00003 0.00079 -0.00077 0.00002 2.06076 R17 2.07427 -0.00012 0.00057 -0.00093 -0.00036 2.07391 R18 2.06475 0.00001 0.00041 -0.00037 0.00003 2.06478 R19 2.06374 -0.00007 0.00087 -0.00091 -0.00004 2.06370 R20 2.06045 -0.00011 0.00134 -0.00139 -0.00005 2.06041 A1 1.94474 0.00004 0.00025 -0.00054 -0.00030 1.94444 A2 1.90841 0.00002 -0.00026 0.00115 0.00089 1.90929 A3 1.93268 0.00001 -0.00117 0.00100 -0.00017 1.93251 A4 1.90265 -0.00003 0.00004 -0.00039 -0.00035 1.90230 A5 1.91405 -0.00005 0.00056 -0.00098 -0.00043 1.91362 A6 1.85911 0.00001 0.00061 -0.00021 0.00039 1.85950 A7 1.94289 0.00003 0.00045 0.00032 0.00075 1.94364 A8 1.91044 0.00002 -0.00054 0.00091 0.00037 1.91081 A9 1.92104 -0.00001 -0.00040 -0.00013 -0.00053 1.92051 A10 1.91019 0.00001 -0.00021 0.00024 0.00003 1.91023 A11 1.91872 -0.00004 0.00053 -0.00098 -0.00045 1.91826 A12 1.85862 -0.00000 0.00016 -0.00037 -0.00021 1.85841 A13 1.96753 -0.00002 -0.00009 -0.00095 -0.00106 1.96647 A14 1.91078 0.00003 0.00013 0.00084 0.00096 1.91174 A15 1.92791 0.00002 -0.00050 0.00084 0.00034 1.92825 A16 1.89690 -0.00003 -0.00027 -0.00008 -0.00035 1.89656 A17 1.90064 -0.00000 0.00050 -0.00064 -0.00014 1.90050 A18 1.85654 -0.00000 0.00027 0.00004 0.00030 1.85684 A19 1.91628 -0.00009 -0.00332 -0.00086 -0.00421 1.91207 A20 1.86560 0.00005 -0.00071 -0.00014 -0.00084 1.86476 A21 1.96969 -0.00012 0.00092 -0.00135 -0.00042 1.96927 A22 1.83593 0.00003 0.00206 0.00095 0.00301 1.83894 A23 1.96560 0.00016 -0.00016 0.00162 0.00147 1.96707 A24 1.90312 -0.00003 0.00132 -0.00012 0.00119 1.90430 A25 2.01542 0.00012 -0.00172 0.00070 -0.00106 2.01435 A26 2.13972 -0.00001 0.00062 0.00014 0.00078 2.14050 A27 2.12802 -0.00011 0.00106 -0.00083 0.00024 2.12827 A28 1.95200 -0.00016 -0.00131 -0.00199 -0.00333 1.94867 A29 1.95666 -0.00008 -0.00075 -0.00018 -0.00092 1.95574 A30 1.90415 0.00003 -0.00043 0.00011 -0.00032 1.90384 A31 1.89032 0.00016 -0.00019 0.00173 0.00154 1.89187 A32 1.87720 0.00007 0.00163 0.00038 0.00200 1.87920 A33 1.88053 -0.00001 0.00127 0.00004 0.00130 1.88183 A34 1.92592 0.00008 0.00020 0.00059 0.00080 1.92671 A35 1.93545 0.00005 -0.00053 0.00074 0.00021 1.93566 A36 1.94276 -0.00001 0.00006 -0.00060 -0.00054 1.94222 A37 1.89022 -0.00005 0.00010 -0.00010 0.00001 1.89022 A38 1.89536 -0.00006 0.00040 -0.00054 -0.00015 1.89522 A39 1.87232 -0.00002 -0.00022 -0.00012 -0.00035 1.87197 D1 -0.96159 -0.00006 0.00354 -0.00216 0.00137 -0.96022 D2 1.15246 -0.00002 0.00320 -0.00105 0.00215 1.15461 D3 -3.09360 -0.00002 0.00284 -0.00104 0.00180 -3.09180 D4 1.14285 -0.00005 0.00358 -0.00224 0.00134 1.14419 D5 -3.02628 -0.00001 0.00325 -0.00113 0.00212 -3.02417 D6 -0.98916 -0.00001 0.00289 -0.00112 0.00177 -0.98739 D7 -3.09704 -0.00003 0.00348 -0.00122 0.00225 -3.09480 D8 -0.98299 0.00002 0.00314 -0.00011 0.00303 -0.97996 D9 1.05413 0.00002 0.00278 -0.00010 0.00268 1.05681 D10 0.90552 0.00000 0.00053 0.00185 0.00237 0.90789 D11 3.03266 0.00003 -0.00123 0.00253 0.00130 3.03395 D12 -1.16899 -0.00001 -0.00040 0.00254 0.00214 -1.16685 D13 -1.20230 -0.00003 0.00066 0.00103 0.00168 -1.20062 D14 0.92484 -0.00000 -0.00110 0.00170 0.00061 0.92545 D15 3.00638 -0.00004 -0.00027 0.00172 0.00145 3.00783 D16 3.05166 0.00000 -0.00041 0.00206 0.00165 3.05331 D17 -1.10438 0.00003 -0.00216 0.00274 0.00058 -1.10381 D18 0.97716 -0.00000 -0.00133 0.00275 0.00142 0.97858 D19 0.98271 0.00002 -0.00067 0.00100 0.00032 0.98304 D20 -1.13097 0.00004 -0.00036 0.00115 0.00079 -1.13017 D21 3.11344 0.00001 -0.00047 0.00011 -0.00035 3.11308 D22 -1.13148 -0.00003 -0.00015 -0.00050 -0.00065 -1.13214 D23 3.03802 -0.00000 0.00017 -0.00036 -0.00018 3.03784 D24 0.99924 -0.00003 0.00006 -0.00139 -0.00133 0.99791 D25 3.11607 -0.00000 -0.00052 0.00037 -0.00015 3.11592 D26 1.00239 0.00002 -0.00021 0.00052 0.00032 1.00271 D27 -1.03639 -0.00001 -0.00031 -0.00052 -0.00083 -1.03722 D28 -0.91558 0.00000 -0.00541 -0.00033 -0.00573 -0.92130 D29 1.06711 0.00003 -0.00499 0.00028 -0.00470 1.06241 D30 -3.12401 -0.00004 -0.00328 -0.00076 -0.00404 -3.12805 D31 1.20599 0.00001 -0.00550 0.00005 -0.00544 1.20055 D32 -3.09451 0.00004 -0.00508 0.00066 -0.00442 -3.09892 D33 -1.00245 -0.00003 -0.00337 -0.00038 -0.00376 -1.00620 D34 -3.06160 -0.00000 -0.00506 -0.00029 -0.00534 -3.06694 D35 -1.07891 0.00002 -0.00464 0.00032 -0.00432 -1.08323 D36 1.01315 -0.00005 -0.00293 -0.00072 -0.00366 1.00949 D37 0.87938 0.00012 0.00974 0.00224 0.01196 0.89134 D38 -2.25531 0.00008 0.01643 0.00065 0.01707 -2.23825 D39 -1.12234 0.00008 0.01101 0.00231 0.01333 -1.10901 D40 2.02616 0.00004 0.01771 0.00072 0.01844 2.04459 D41 3.09012 0.00001 0.00822 0.00100 0.00922 3.09934 D42 -0.04456 -0.00003 0.01491 -0.00059 0.01432 -0.03024 D43 -1.01591 -0.00004 -0.00716 0.00202 -0.00515 -1.02106 D44 1.07854 -0.00002 -0.00724 0.00276 -0.00448 1.07405 D45 -3.12161 -0.00001 -0.00783 0.00270 -0.00514 -3.12675 D46 3.08540 0.00005 -0.00330 0.00297 -0.00032 3.08508 D47 -1.10334 0.00007 -0.00338 0.00371 0.00034 -1.10300 D48 0.97969 0.00008 -0.00397 0.00365 -0.00031 0.97938 D49 1.05442 -0.00006 -0.00659 0.00092 -0.00567 1.04875 D50 -3.13432 -0.00004 -0.00667 0.00166 -0.00501 -3.13932 D51 -1.05128 -0.00004 -0.00726 0.00160 -0.00566 -1.05694 D52 -0.88893 -0.00009 -0.00794 -0.00260 -0.01053 -0.89946 D53 -3.05374 0.00001 -0.00597 -0.00226 -0.00823 -3.06197 D54 1.20147 -0.00010 -0.00820 -0.00340 -0.01161 1.18986 D55 2.24581 -0.00005 -0.01458 -0.00102 -0.01560 2.23021 D56 0.08100 0.00005 -0.01262 -0.00068 -0.01329 0.06771 D57 -1.94697 -0.00006 -0.01485 -0.00182 -0.01667 -1.96365 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.043625 0.001800 NO RMS Displacement 0.005679 0.001200 NO Predicted change in Energy=-5.138129D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019093 0.014552 0.004393 2 6 0 -0.003350 -0.019054 1.534750 3 6 0 1.427829 -0.010334 2.078023 4 6 0 2.248507 1.200615 1.576233 5 6 0 2.178279 1.269473 0.051924 6 6 0 0.779809 1.212956 -0.539655 7 1 0 0.866614 1.187806 -1.626412 8 1 0 0.264251 2.142128 -0.265304 9 8 0 3.166207 1.350580 -0.644816 10 1 0 1.733095 2.104854 1.932931 11 6 0 3.680622 1.202819 2.100177 12 1 0 3.686287 1.210562 3.192770 13 1 0 4.221112 0.316685 1.760709 14 1 0 4.231118 2.073794 1.743587 15 1 0 1.940519 -0.931372 1.775497 16 1 0 1.421965 -0.005383 3.171899 17 1 0 -0.547465 0.849389 1.925282 18 1 0 -0.533341 -0.905231 1.895629 19 1 0 0.418338 -0.911647 -0.384367 20 1 0 -1.045009 0.055843 -0.371141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530807 0.000000 3 C 2.528664 1.530847 0.000000 4 C 3.003237 2.561283 1.546513 0.000000 5 C 2.530915 2.935742 2.511206 1.527479 0.000000 6 C 1.539612 2.536601 2.961183 2.575695 1.519499 7 H 2.195569 3.493751 3.933616 3.488084 2.131654 8 H 2.163239 2.825335 3.387947 2.866178 2.127361 9 O 3.514623 4.083196 3.505409 2.407845 1.211621 10 H 3.340476 2.772143 2.142022 1.100241 2.105763 11 C 4.414994 3.922286 2.558770 1.524951 2.541027 12 H 5.032497 4.227814 2.798907 2.163447 3.484605 13 H 4.599486 4.243802 2.830205 2.169455 2.828590 14 H 5.032849 4.728039 3.509112 2.172832 2.778994 15 H 2.805648 2.160766 1.096670 2.163315 2.805522 16 H 3.479962 2.170706 1.093903 2.164198 3.454202 17 H 2.160079 1.096709 2.159685 2.839481 3.334010 18 H 2.165000 1.093816 2.163399 3.503609 3.934650 19 H 1.095593 2.158137 2.809769 3.413960 2.836376 20 H 1.093268 2.173266 3.481050 3.993747 3.470082 6 7 8 9 10 6 C 0.000000 7 H 1.090509 0.000000 8 H 1.097465 1.768102 0.000000 9 O 2.392674 2.505625 3.031818 0.000000 10 H 2.796053 3.776332 2.644074 3.044259 0.000000 11 C 3.922184 4.669725 4.260210 2.796684 2.152788 12 H 4.730604 5.583511 4.953425 3.875197 2.490364 13 H 4.235273 4.846040 4.805593 2.822820 3.068784 14 H 4.226792 4.843734 4.447061 2.713217 2.505381 15 H 3.362338 4.149358 4.052301 3.545071 3.047372 16 H 3.958831 4.975530 4.215029 4.410025 2.466768 17 H 2.823074 3.837795 2.669967 4.544001 2.603307 18 H 3.484492 4.329601 3.819972 5.022867 3.768121 19 H 2.160721 2.480187 3.059978 3.568793 4.024641 20 H 2.167318 2.551734 2.465350 4.414247 4.150308 11 12 13 14 15 11 C 0.000000 12 H 1.092635 0.000000 13 H 1.092063 1.770834 0.000000 14 H 1.090321 1.772608 1.757221 0.000000 15 H 2.772750 3.105519 2.599801 3.778741 0.000000 16 H 2.776665 2.570236 3.151255 3.775499 1.753936 17 H 4.246436 4.434144 4.801061 4.936298 3.063268 18 H 4.716269 4.895347 4.910815 5.621190 2.476913 19 H 4.613721 5.289534 4.535553 5.289456 2.642431 20 H 5.454774 6.034899 5.687254 6.031727 3.807365 16 17 18 19 20 16 H 0.000000 17 H 2.482609 0.000000 18 H 2.502362 1.754927 0.000000 19 H 3.804683 3.060801 2.470651 0.000000 20 H 4.317736 2.480085 2.514699 1.754308 0.000000 Stoichiometry C7H12O Framework group C1[X(C7H12O)] Deg. of freedom 54 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 -1.977506 0.294787 -0.281302 2 6 0 -1.617186 -1.148589 0.079538 3 6 0 -0.163268 -1.466655 -0.278865 4 6 0 0.840746 -0.497931 0.388392 5 6 0 0.441893 0.943964 0.080096 6 6 0 -1.007214 1.296215 0.371447 7 1 0 -1.186980 2.318306 0.036448 8 1 0 -1.143864 1.270629 1.460070 9 8 0 1.218743 1.753312 -0.377598 10 1 0 0.715944 -0.608730 1.475902 11 6 0 2.289094 -0.799855 0.018793 12 1 0 2.550640 -1.820853 0.306903 13 1 0 2.446515 -0.696071 -1.056869 14 1 0 2.975411 -0.112389 0.513930 15 1 0 -0.033399 -1.412412 -1.366466 16 1 0 0.087070 -2.491274 0.011153 17 1 0 -1.771364 -1.306420 1.153823 18 1 0 -2.288050 -1.842275 -0.435411 19 1 0 -1.938899 0.418299 -1.369226 20 1 0 -3.002323 0.525079 0.021934 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8642657 1.9907896 1.2875521 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A symmetry. There are 288 symmetry adapted basis functions of A symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 390.6757075410 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 288 RedAO= T EigKep= 1.53D-05 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199218/Gau-1654219.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 -0.000522 -0.000001 -0.002219 Ang= -0.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -349.314619669 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0045 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 -0.000035654 -0.000016261 0.000009199 2 6 -0.000149128 -0.000135822 0.000028631 3 6 0.000139093 0.000004322 0.000094909 4 6 -0.000179280 0.000104994 0.000005434 5 6 -0.000015533 -0.000155843 -0.000023738 6 6 0.000027012 0.000229275 -0.000079477 7 1 -0.000036082 0.000002025 0.000060347 8 1 0.000006244 -0.000068088 -0.000025208 9 8 0.000031493 -0.000000574 0.000049970 10 1 0.000095165 -0.000046675 -0.000002442 11 6 0.000041141 -0.000075198 -0.000130023 12 1 0.000001666 0.000025661 -0.000017531 13 1 -0.000020925 0.000064766 0.000040112 14 1 0.000011950 -0.000015265 0.000086179 15 1 -0.000030057 0.000040512 0.000003333 16 1 -0.000010381 -0.000002460 -0.000085884 17 1 0.000036531 -0.000026753 -0.000025140 18 1 0.000017102 0.000074546 -0.000015755 19 1 0.000003350 0.000033987 0.000022014 20 1 0.000066293 -0.000037147 0.000005070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229275 RMS 0.000069514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085720 RMS 0.000031342 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.16D-06 DEPred=-5.14D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.23D-02 DXNew= 7.1352D-01 1.5701D-01 Trust test= 1.00D+00 RLast= 5.23D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00251 0.00301 0.00511 0.00572 0.01629 Eigenvalues --- 0.02157 0.03414 0.03568 0.04100 0.04254 Eigenvalues --- 0.04570 0.04795 0.04992 0.05498 0.05521 Eigenvalues --- 0.05573 0.05960 0.06624 0.07149 0.08102 Eigenvalues --- 0.08195 0.08332 0.08769 0.09156 0.10529 Eigenvalues --- 0.12153 0.14130 0.15983 0.16035 0.16140 Eigenvalues --- 0.16665 0.19357 0.21273 0.25302 0.27295 Eigenvalues --- 0.27808 0.28058 0.28563 0.28952 0.30035 Eigenvalues --- 0.30132 0.31853 0.31900 0.31916 0.31946 Eigenvalues --- 0.31972 0.31984 0.32040 0.32075 0.32099 Eigenvalues --- 0.32113 0.32589 0.34168 0.99964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.23667347D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52787 -0.71315 0.09587 0.02451 0.06491 Iteration 1 RMS(Cart)= 0.00147161 RMS(Int)= 0.00001048 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00001035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89281 0.00000 0.00017 -0.00010 0.00007 2.89287 R2 2.90944 0.00008 -0.00010 0.00045 0.00035 2.90980 R3 2.07037 -0.00004 -0.00013 0.00005 -0.00007 2.07030 R4 2.06598 -0.00007 -0.00023 0.00004 -0.00018 2.06580 R5 2.89288 0.00005 0.00012 0.00025 0.00037 2.89325 R6 2.07248 -0.00005 -0.00007 -0.00004 -0.00012 2.07236 R7 2.06701 -0.00007 -0.00029 0.00008 -0.00021 2.06680 R8 2.92249 -0.00003 -0.00015 0.00036 0.00021 2.92270 R9 2.07241 -0.00005 -0.00016 0.00004 -0.00012 2.07229 R10 2.06718 -0.00009 -0.00026 0.00000 -0.00026 2.06692 R11 2.88652 -0.00003 0.00001 -0.00020 -0.00020 2.88632 R12 2.07915 -0.00008 -0.00030 -0.00003 -0.00034 2.07882 R13 2.88174 0.00003 0.00002 0.00005 0.00006 2.88180 R14 2.87144 0.00001 0.00001 -0.00011 -0.00011 2.87133 R15 2.28963 -0.00000 -0.00003 0.00003 -0.00001 2.28962 R16 2.06076 -0.00006 -0.00014 -0.00003 -0.00017 2.06059 R17 2.07391 -0.00007 -0.00032 0.00008 -0.00024 2.07366 R18 2.06478 -0.00002 -0.00005 0.00005 0.00000 2.06478 R19 2.06370 -0.00007 -0.00028 0.00008 -0.00020 2.06350 R20 2.06041 -0.00003 -0.00028 0.00026 -0.00001 2.06039 A1 1.94444 0.00005 -0.00012 0.00011 0.00000 1.94444 A2 1.90929 -0.00001 0.00016 -0.00032 -0.00016 1.90913 A3 1.93251 -0.00001 0.00012 0.00006 0.00018 1.93269 A4 1.90230 -0.00002 -0.00039 0.00014 -0.00025 1.90205 A5 1.91362 -0.00001 0.00022 0.00006 0.00027 1.91390 A6 1.85950 0.00000 0.00001 -0.00007 -0.00006 1.85944 A7 1.94364 -0.00004 -0.00014 0.00002 -0.00011 1.94354 A8 1.91081 -0.00000 0.00013 -0.00035 -0.00023 1.91059 A9 1.92051 0.00003 0.00009 0.00020 0.00029 1.92080 A10 1.91023 0.00001 -0.00007 -0.00017 -0.00023 1.91000 A11 1.91826 0.00002 0.00008 0.00020 0.00028 1.91854 A12 1.85841 -0.00001 -0.00009 0.00009 -0.00000 1.85841 A13 1.96647 0.00002 -0.00033 0.00047 0.00016 1.96663 A14 1.91174 -0.00002 0.00009 -0.00026 -0.00018 1.91156 A15 1.92825 -0.00001 0.00012 -0.00013 -0.00001 1.92824 A16 1.89656 -0.00001 -0.00034 0.00019 -0.00015 1.89640 A17 1.90050 0.00001 0.00034 -0.00025 0.00009 1.90058 A18 1.85684 0.00001 0.00013 -0.00004 0.00009 1.85693 A19 1.91207 -0.00000 -0.00067 0.00003 -0.00063 1.91145 A20 1.86476 0.00004 0.00009 0.00050 0.00060 1.86535 A21 1.96927 -0.00002 -0.00059 0.00019 -0.00040 1.96887 A22 1.83894 0.00002 0.00106 -0.00015 0.00091 1.83985 A23 1.96707 -0.00000 0.00049 -0.00066 -0.00017 1.96690 A24 1.90430 -0.00002 -0.00030 0.00013 -0.00017 1.90413 A25 2.01435 0.00003 -0.00026 -0.00011 -0.00031 2.01404 A26 2.14050 -0.00008 0.00006 -0.00030 -0.00017 2.14033 A27 2.12827 0.00005 -0.00000 0.00041 0.00047 2.12874 A28 1.94867 -0.00007 -0.00111 -0.00048 -0.00159 1.94708 A29 1.95574 -0.00000 -0.00054 0.00026 -0.00028 1.95546 A30 1.90384 0.00001 0.00008 0.00008 0.00015 1.90399 A31 1.89187 0.00003 0.00096 -0.00038 0.00058 1.89245 A32 1.87920 0.00005 0.00063 0.00033 0.00096 1.88016 A33 1.88183 -0.00001 0.00005 0.00023 0.00028 1.88211 A34 1.92671 -0.00002 0.00024 -0.00053 -0.00030 1.92641 A35 1.93566 0.00003 0.00035 0.00008 0.00042 1.93608 A36 1.94222 0.00007 0.00027 0.00026 0.00053 1.94275 A37 1.89022 -0.00001 -0.00023 0.00017 -0.00006 1.89017 A38 1.89522 -0.00005 -0.00069 -0.00004 -0.00074 1.89448 A39 1.87197 -0.00003 0.00003 0.00009 0.00012 1.87209 D1 -0.96022 0.00000 -0.00060 0.00034 -0.00027 -0.96048 D2 1.15461 -0.00001 -0.00068 -0.00009 -0.00078 1.15384 D3 -3.09180 -0.00000 -0.00067 -0.00007 -0.00074 -3.09254 D4 1.14419 0.00001 -0.00106 0.00038 -0.00068 1.14351 D5 -3.02417 -0.00001 -0.00114 -0.00005 -0.00119 -3.02536 D6 -0.98739 -0.00000 -0.00113 -0.00003 -0.00116 -0.98855 D7 -3.09480 -0.00001 -0.00088 0.00014 -0.00074 -3.09554 D8 -0.97996 -0.00002 -0.00096 -0.00029 -0.00125 -0.98122 D9 1.05681 -0.00002 -0.00094 -0.00027 -0.00122 1.05559 D10 0.90789 0.00002 0.00137 0.00102 0.00239 0.91028 D11 3.03395 0.00001 0.00143 0.00036 0.00180 3.03575 D12 -1.16685 -0.00000 0.00122 0.00086 0.00208 -1.16477 D13 -1.20062 0.00002 0.00151 0.00125 0.00275 -1.19787 D14 0.92545 0.00001 0.00157 0.00059 0.00216 0.92760 D15 3.00783 -0.00001 0.00135 0.00108 0.00244 3.01027 D16 3.05331 0.00003 0.00159 0.00122 0.00281 3.05612 D17 -1.10381 0.00002 0.00165 0.00056 0.00221 -1.10159 D18 0.97858 0.00000 0.00144 0.00106 0.00249 0.98107 D19 0.98304 -0.00003 0.00020 -0.00135 -0.00115 0.98189 D20 -1.13017 -0.00002 0.00078 -0.00172 -0.00094 -1.13112 D21 3.11308 -0.00001 0.00050 -0.00144 -0.00093 3.11215 D22 -1.13214 -0.00001 0.00017 -0.00081 -0.00064 -1.13278 D23 3.03784 0.00001 0.00075 -0.00118 -0.00043 3.03740 D24 0.99791 0.00001 0.00047 -0.00090 -0.00042 0.99749 D25 3.11592 -0.00001 0.00027 -0.00094 -0.00067 3.11525 D26 1.00271 0.00000 0.00086 -0.00132 -0.00046 1.00225 D27 -1.03722 0.00001 0.00058 -0.00103 -0.00045 -1.03767 D28 -0.92130 -0.00001 -0.00090 0.00091 0.00001 -0.92129 D29 1.06241 0.00003 0.00008 0.00100 0.00108 1.06349 D30 -3.12805 0.00001 -0.00058 0.00161 0.00103 -3.12703 D31 1.20055 -0.00002 -0.00123 0.00102 -0.00022 1.20033 D32 -3.09892 0.00002 -0.00026 0.00111 0.00085 -3.09807 D33 -1.00620 -0.00000 -0.00092 0.00172 0.00080 -1.00540 D34 -3.06694 -0.00002 -0.00108 0.00094 -0.00015 -3.06709 D35 -1.08323 0.00002 -0.00011 0.00103 0.00092 -1.08231 D36 1.00949 0.00000 -0.00077 0.00164 0.00087 1.01036 D37 0.89134 0.00005 0.00231 0.00043 0.00275 0.89409 D38 -2.23825 0.00003 0.00374 0.00006 0.00380 -2.23444 D39 -1.10901 -0.00000 0.00197 -0.00008 0.00188 -1.10712 D40 2.04459 -0.00002 0.00339 -0.00046 0.00293 2.04753 D41 3.09934 0.00001 0.00139 0.00022 0.00161 3.10095 D42 -0.03024 -0.00000 0.00282 -0.00016 0.00266 -0.02758 D43 -1.02106 -0.00002 0.00024 0.00070 0.00094 -1.02012 D44 1.07405 -0.00002 0.00034 0.00061 0.00095 1.07500 D45 -3.12675 0.00002 0.00078 0.00094 0.00172 -3.12503 D46 3.08508 0.00001 0.00121 0.00103 0.00224 3.08731 D47 -1.10300 0.00000 0.00131 0.00094 0.00224 -1.10075 D48 0.97938 0.00004 0.00175 0.00127 0.00302 0.98240 D49 1.04875 -0.00000 -0.00021 0.00153 0.00132 1.05007 D50 -3.13932 -0.00000 -0.00011 0.00144 0.00133 -3.13800 D51 -1.05694 0.00003 0.00033 0.00177 0.00210 -1.05484 D52 -0.89946 -0.00002 -0.00242 -0.00134 -0.00376 -0.90322 D53 -3.06197 0.00000 -0.00168 -0.00108 -0.00276 -3.06473 D54 1.18986 -0.00003 -0.00258 -0.00132 -0.00390 1.18597 D55 2.23021 -0.00001 -0.00383 -0.00097 -0.00480 2.22541 D56 0.06771 0.00002 -0.00310 -0.00071 -0.00380 0.06390 D57 -1.96365 -0.00001 -0.00399 -0.00095 -0.00494 -1.96859 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.010620 0.001800 NO RMS Displacement 0.001472 0.001200 NO Predicted change in Energy=-5.438938D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018591 0.014651 0.004131 2 6 0 -0.003482 -0.019469 1.534518 3 6 0 1.427695 -0.009734 2.078327 4 6 0 2.248277 1.201205 1.576012 5 6 0 2.178103 1.268221 0.051724 6 6 0 0.779327 1.214268 -0.539217 7 1 0 0.864934 1.190293 -1.626007 8 1 0 0.263933 2.142840 -0.263048 9 8 0 3.166336 1.344960 -0.645071 10 1 0 1.733604 2.105735 1.932484 11 6 0 3.680517 1.202921 2.099718 12 1 0 3.686048 1.209731 3.192319 13 1 0 4.221250 0.317299 1.759650 14 1 0 4.231201 2.074413 1.744704 15 1 0 1.940757 -0.930685 1.776390 16 1 0 1.421455 -0.004208 3.172062 17 1 0 -0.548058 0.848692 1.924860 18 1 0 -0.533194 -0.905782 1.895134 19 1 0 0.420427 -0.910772 -0.384580 20 1 0 -1.044245 0.054456 -0.372001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530842 0.000000 3 C 2.528760 1.531042 0.000000 4 C 3.002901 2.561676 1.546625 0.000000 5 C 2.529658 2.935326 2.510658 1.527374 0.000000 6 C 1.539798 2.536784 2.961436 2.575303 1.519440 7 H 2.195472 3.493793 3.934318 3.488078 2.131963 8 H 2.163421 2.824595 3.386732 2.864689 2.127931 9 O 3.512114 4.081669 3.503565 2.407635 1.211617 10 H 3.340863 2.773506 2.142443 1.100062 2.106245 11 C 4.414393 3.922440 2.558554 1.524985 2.540825 12 H 5.031611 4.227513 2.797898 2.163263 3.484345 13 H 4.598880 4.244108 2.830628 2.169708 2.827670 14 H 5.033184 4.728748 3.509219 2.173231 2.780528 15 H 2.805994 2.160759 1.096607 2.163255 2.804638 16 H 3.479925 2.170767 1.093767 2.164262 3.453709 17 H 2.159899 1.096647 2.159640 2.839974 3.334157 18 H 2.165158 1.093704 2.163688 3.503971 3.933902 19 H 1.095555 2.158021 2.809336 3.412536 2.833336 20 H 1.093172 2.173354 3.481194 3.993806 3.469337 6 7 8 9 10 6 C 0.000000 7 H 1.090420 0.000000 8 H 1.097336 1.768107 0.000000 9 O 2.392927 2.506514 3.034222 0.000000 10 H 2.795472 3.775643 2.642285 3.045536 0.000000 11 C 3.921863 4.669978 4.259009 2.796144 2.152559 12 H 4.730054 5.583487 4.951882 3.874784 2.490391 13 H 4.235113 4.846613 4.804610 2.819861 3.068674 14 H 4.227479 4.845113 4.446906 2.716075 2.504842 15 H 3.363298 4.151174 4.051864 3.541762 3.047478 16 H 3.958612 4.975743 4.213034 4.408557 2.466952 17 H 2.822636 3.836912 2.668537 4.543958 2.605033 18 H 3.484736 4.329749 3.819326 5.020459 3.769483 19 H 2.160674 2.480564 3.060033 3.563172 4.023994 20 H 2.167611 2.551004 2.466687 4.412365 4.151486 11 12 13 14 15 11 C 0.000000 12 H 1.092636 0.000000 13 H 1.091955 1.770711 0.000000 14 H 1.090314 1.772133 1.757206 0.000000 15 H 2.771927 3.103591 2.599691 3.778591 0.000000 16 H 2.776769 2.569521 3.152321 3.775273 1.753835 17 H 4.246987 4.434462 4.801663 4.937222 3.063074 18 H 4.716338 4.894904 4.911112 5.621712 2.476924 19 H 4.611683 5.287251 4.533446 5.288400 2.642270 20 H 5.454516 6.034460 5.686692 6.032495 3.807403 16 17 18 19 20 16 H 0.000000 17 H 2.482324 0.000000 18 H 2.502805 1.754788 0.000000 19 H 3.804421 3.060587 2.471137 0.000000 20 H 4.317812 2.480440 2.514584 1.754163 0.000000 Stoichiometry C7H12O Framework group C1[X(C7H12O)] Deg. of freedom 54 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 -1.976943 0.294083 -0.281498 2 6 0 -1.616480 -1.149622 0.078032 3 6 0 -0.161771 -1.466534 -0.279009 4 6 0 0.841079 -0.497192 0.389359 5 6 0 0.440838 0.944078 0.080458 6 6 0 -1.008007 1.295245 0.374106 7 1 0 -1.189127 2.317742 0.041375 8 1 0 -1.144676 1.266763 1.462525 9 8 0 1.216270 1.753048 -0.380289 10 1 0 0.716640 -0.608598 1.476667 11 6 0 2.289703 -0.797697 0.019538 12 1 0 2.551455 -1.819080 0.306098 13 1 0 2.447716 -0.692131 -1.055754 14 1 0 2.976030 -0.111453 0.516337 15 1 0 -0.030999 -1.411751 -1.366412 16 1 0 0.088965 -2.490955 0.010855 17 1 0 -1.771529 -1.308448 1.151981 18 1 0 -2.286493 -1.843106 -0.438061 19 1 0 -1.936277 0.418959 -1.369152 20 1 0 -3.002381 0.523510 0.019940 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8645800 1.9910373 1.2881965 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A symmetry. There are 288 symmetry adapted basis functions of A symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 390.6996322311 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 288 RedAO= T EigKep= 1.53D-05 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199218/Gau-1654219.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000106 0.000037 -0.000373 Ang= -0.04 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) = -349.314620469 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0045 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 -0.000003249 -0.000022446 0.000027183 2 6 -0.000025600 0.000010923 -0.000004856 3 6 0.000032053 0.000013709 0.000014968 4 6 -0.000047260 -0.000039682 0.000006245 5 6 -0.000007930 -0.000021996 -0.000026334 6 6 0.000025020 0.000062900 -0.000024724 7 1 -0.000000845 -0.000001394 0.000009794 8 1 -0.000006158 -0.000023760 0.000003920 9 8 0.000004033 -0.000000026 -0.000001265 10 1 0.000011478 -0.000003930 -0.000002315 11 6 0.000032649 -0.000015370 0.000000625 12 1 -0.000002459 0.000002950 0.000003567 13 1 -0.000017181 0.000020973 0.000001389 14 1 -0.000009976 -0.000008872 0.000017277 15 1 -0.000002902 0.000017850 -0.000001449 16 1 -0.000009905 -0.000000495 -0.000004740 17 1 0.000002253 -0.000002569 -0.000004193 18 1 0.000012840 0.000008207 -0.000004229 19 1 0.000004579 0.000009440 -0.000005853 20 1 0.000008560 -0.000006412 -0.000005010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062900 RMS 0.000017424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044002 RMS 0.000008347 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.01D-07 DEPred=-5.44D-07 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.59D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00251 0.00285 0.00455 0.00545 0.01639 Eigenvalues --- 0.02158 0.03415 0.03618 0.04053 0.04247 Eigenvalues --- 0.04592 0.04795 0.04913 0.05345 0.05520 Eigenvalues --- 0.05554 0.05968 0.06446 0.07150 0.08101 Eigenvalues --- 0.08202 0.08338 0.08801 0.09015 0.10507 Eigenvalues --- 0.12133 0.14113 0.15757 0.16047 0.16077 Eigenvalues --- 0.16506 0.19382 0.21236 0.25108 0.26900 Eigenvalues --- 0.27819 0.28066 0.28645 0.28891 0.30040 Eigenvalues --- 0.30413 0.31809 0.31902 0.31916 0.31938 Eigenvalues --- 0.31975 0.31988 0.32032 0.32064 0.32085 Eigenvalues --- 0.32151 0.32695 0.32974 0.99968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.47038228D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37459 -0.32193 -0.14466 0.10673 -0.00456 RFO-DIIS coefs: -0.01017 Iteration 1 RMS(Cart)= 0.00059958 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89287 -0.00001 0.00010 -0.00013 -0.00004 2.89283 R2 2.90980 0.00002 -0.00000 0.00009 0.00009 2.90989 R3 2.07030 -0.00000 -0.00007 0.00006 -0.00001 2.07029 R4 2.06580 -0.00001 -0.00021 0.00019 -0.00002 2.06578 R5 2.89325 -0.00000 0.00015 -0.00010 0.00006 2.89331 R6 2.07236 -0.00000 -0.00008 0.00006 -0.00001 2.07235 R7 2.06680 -0.00001 -0.00027 0.00022 -0.00005 2.06675 R8 2.92270 -0.00004 -0.00011 0.00000 -0.00011 2.92259 R9 2.07229 -0.00002 -0.00008 0.00003 -0.00005 2.07223 R10 2.06692 -0.00000 -0.00023 0.00021 -0.00002 2.06690 R11 2.88632 0.00002 0.00007 0.00000 0.00008 2.88640 R12 2.07882 -0.00001 -0.00018 0.00012 -0.00006 2.07876 R13 2.88180 0.00001 0.00006 -0.00000 0.00006 2.88186 R14 2.87133 -0.00001 -0.00002 -0.00006 -0.00008 2.87125 R15 2.28962 0.00000 -0.00001 0.00002 0.00000 2.28963 R16 2.06059 -0.00001 -0.00014 0.00011 -0.00004 2.06056 R17 2.07366 -0.00002 -0.00017 0.00010 -0.00007 2.07360 R18 2.06478 0.00000 -0.00003 0.00006 0.00002 2.06481 R19 2.06350 -0.00003 -0.00017 0.00007 -0.00009 2.06340 R20 2.06039 -0.00002 -0.00016 0.00013 -0.00003 2.06036 A1 1.94444 0.00001 -0.00006 -0.00004 -0.00009 1.94435 A2 1.90913 0.00001 0.00004 0.00003 0.00008 1.90921 A3 1.93269 -0.00000 0.00021 -0.00015 0.00006 1.93274 A4 1.90205 -0.00001 -0.00010 0.00001 -0.00009 1.90196 A5 1.91390 -0.00000 -0.00003 0.00009 0.00007 1.91397 A6 1.85944 -0.00000 -0.00007 0.00005 -0.00002 1.85943 A7 1.94354 -0.00000 -0.00004 -0.00002 -0.00006 1.94348 A8 1.91059 -0.00000 0.00003 -0.00001 0.00001 1.91060 A9 1.92080 0.00000 0.00011 -0.00006 0.00004 1.92085 A10 1.91000 0.00000 -0.00004 0.00008 0.00004 1.91003 A11 1.91854 -0.00001 -0.00002 -0.00007 -0.00009 1.91845 A12 1.85841 0.00000 -0.00003 0.00009 0.00006 1.85847 A13 1.96663 0.00000 -0.00000 0.00005 0.00005 1.96668 A14 1.91156 0.00000 -0.00001 -0.00002 -0.00003 1.91153 A15 1.92824 -0.00000 0.00008 -0.00012 -0.00004 1.92820 A16 1.89640 -0.00001 -0.00002 -0.00011 -0.00013 1.89627 A17 1.90058 0.00001 -0.00007 0.00015 0.00009 1.90067 A18 1.85693 0.00000 0.00002 0.00005 0.00007 1.85699 A19 1.91145 0.00001 -0.00006 0.00014 0.00009 1.91154 A20 1.86535 0.00000 0.00026 -0.00019 0.00006 1.86542 A21 1.96887 -0.00001 -0.00030 0.00018 -0.00012 1.96875 A22 1.83985 -0.00000 0.00023 -0.00015 0.00007 1.83992 A23 1.96690 0.00001 0.00006 -0.00004 0.00002 1.96692 A24 1.90413 -0.00000 -0.00013 0.00003 -0.00011 1.90402 A25 2.01404 -0.00000 0.00008 -0.00018 -0.00010 2.01394 A26 2.14033 0.00000 -0.00009 0.00012 0.00002 2.14034 A27 2.12874 0.00000 0.00004 0.00005 0.00008 2.12882 A28 1.94708 -0.00002 -0.00060 0.00013 -0.00046 1.94662 A29 1.95546 0.00000 -0.00007 0.00007 0.00000 1.95546 A30 1.90399 -0.00001 0.00010 -0.00020 -0.00010 1.90389 A31 1.89245 0.00000 0.00032 -0.00019 0.00013 1.89258 A32 1.88016 0.00002 0.00025 0.00007 0.00031 1.88047 A33 1.88211 0.00000 0.00003 0.00013 0.00016 1.88227 A34 1.92641 0.00000 -0.00008 0.00004 -0.00004 1.92637 A35 1.93608 -0.00001 0.00023 -0.00025 -0.00002 1.93607 A36 1.94275 0.00000 0.00012 -0.00006 0.00006 1.94281 A37 1.89017 0.00001 -0.00002 0.00010 0.00008 1.89024 A38 1.89448 -0.00000 -0.00031 0.00017 -0.00014 1.89434 A39 1.87209 0.00000 0.00005 0.00000 0.00005 1.87214 D1 -0.96048 -0.00001 -0.00049 0.00001 -0.00048 -0.96096 D2 1.15384 -0.00000 -0.00055 0.00009 -0.00046 1.15338 D3 -3.09254 0.00000 -0.00051 0.00015 -0.00036 -3.09290 D4 1.14351 -0.00001 -0.00062 0.00002 -0.00060 1.14291 D5 -3.02536 -0.00000 -0.00068 0.00010 -0.00058 -3.02594 D6 -0.98855 0.00000 -0.00064 0.00016 -0.00048 -0.98903 D7 -3.09554 -0.00001 -0.00056 0.00002 -0.00054 -3.09608 D8 -0.98122 -0.00000 -0.00062 0.00010 -0.00052 -0.98174 D9 1.05559 0.00000 -0.00058 0.00016 -0.00042 1.05517 D10 0.91028 0.00001 0.00091 0.00010 0.00101 0.91129 D11 3.03575 0.00001 0.00085 -0.00000 0.00085 3.03659 D12 -1.16477 0.00000 0.00091 0.00007 0.00098 -1.16380 D13 -1.19787 0.00000 0.00095 0.00008 0.00103 -1.19683 D14 0.92760 -0.00000 0.00089 -0.00002 0.00087 0.92847 D15 3.01027 -0.00000 0.00096 0.00004 0.00100 3.01127 D16 3.05612 0.00001 0.00111 -0.00004 0.00107 3.05719 D17 -1.10159 0.00000 0.00105 -0.00015 0.00090 -1.10069 D18 0.98107 0.00000 0.00111 -0.00008 0.00103 0.98211 D19 0.98189 -0.00000 -0.00027 -0.00007 -0.00035 0.98154 D20 -1.13112 0.00000 -0.00024 0.00005 -0.00019 -1.13131 D21 3.11215 0.00000 -0.00030 0.00007 -0.00023 3.11192 D22 -1.13278 -0.00001 -0.00025 -0.00010 -0.00035 -1.13313 D23 3.03740 0.00000 -0.00022 0.00003 -0.00019 3.03721 D24 0.99749 0.00000 -0.00028 0.00005 -0.00023 0.99725 D25 3.11525 -0.00001 -0.00018 -0.00021 -0.00039 3.11486 D26 1.00225 0.00000 -0.00015 -0.00009 -0.00024 1.00201 D27 -1.03767 0.00000 -0.00021 -0.00006 -0.00027 -1.03794 D28 -0.92129 0.00000 0.00037 0.00008 0.00045 -0.92084 D29 1.06349 0.00001 0.00074 -0.00013 0.00061 1.06410 D30 -3.12703 -0.00000 0.00056 -0.00012 0.00044 -3.12658 D31 1.20033 0.00000 0.00034 0.00001 0.00035 1.20068 D32 -3.09807 0.00000 0.00071 -0.00020 0.00051 -3.09756 D33 -1.00540 -0.00000 0.00053 -0.00019 0.00034 -1.00506 D34 -3.06709 0.00000 0.00031 0.00009 0.00040 -3.06669 D35 -1.08231 0.00001 0.00068 -0.00012 0.00056 -1.08175 D36 1.01036 -0.00000 0.00051 -0.00011 0.00040 1.01076 D37 0.89409 0.00001 0.00042 -0.00017 0.00025 0.89434 D38 -2.23444 0.00000 0.00059 -0.00014 0.00046 -2.23399 D39 -1.10712 0.00000 0.00004 0.00006 0.00010 -1.10703 D40 2.04753 -0.00000 0.00021 0.00010 0.00031 2.04783 D41 3.10095 0.00000 0.00003 0.00015 0.00017 3.10112 D42 -0.02758 -0.00000 0.00020 0.00018 0.00038 -0.02721 D43 -1.02012 0.00000 0.00091 0.00042 0.00133 -1.01880 D44 1.07500 0.00001 0.00098 0.00041 0.00139 1.07638 D45 -3.12503 0.00001 0.00127 0.00021 0.00148 -3.12355 D46 3.08731 -0.00000 0.00118 0.00011 0.00129 3.08860 D47 -1.10075 0.00000 0.00125 0.00010 0.00135 -1.09940 D48 0.98240 0.00000 0.00154 -0.00010 0.00145 0.98385 D49 1.05007 0.00000 0.00095 0.00030 0.00126 1.05133 D50 -3.13800 0.00000 0.00102 0.00030 0.00132 -3.13668 D51 -1.05484 0.00000 0.00131 0.00010 0.00141 -1.05343 D52 -0.90322 -0.00000 -0.00092 0.00007 -0.00085 -0.90407 D53 -3.06473 0.00000 -0.00066 0.00003 -0.00063 -3.06536 D54 1.18597 -0.00001 -0.00100 -0.00005 -0.00105 1.18491 D55 2.22541 0.00000 -0.00109 0.00004 -0.00106 2.22435 D56 0.06390 0.00001 -0.00084 -0.00000 -0.00084 0.06306 D57 -1.96859 -0.00001 -0.00118 -0.00009 -0.00126 -1.96985 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002584 0.001800 NO RMS Displacement 0.000600 0.001200 YES Predicted change in Energy=-7.266532D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018259 0.014501 0.004080 2 6 0 -0.003559 -0.019354 1.534457 3 6 0 1.427530 -0.009350 2.078577 4 6 0 2.248257 1.201266 1.575895 5 6 0 2.178008 1.268032 0.051556 6 6 0 0.779150 1.214582 -0.539129 7 1 0 0.864407 1.191011 -1.625935 8 1 0 0.263577 2.142818 -0.262309 9 8 0 3.166229 1.343990 -0.645345 10 1 0 1.733950 2.105992 1.932301 11 6 0 3.680548 1.202683 2.099551 12 1 0 3.686085 1.208364 3.192171 13 1 0 4.221395 0.317569 1.758499 14 1 0 4.231070 2.074679 1.745582 15 1 0 1.940662 -0.930366 1.777063 16 1 0 1.421012 -0.003401 3.172297 17 1 0 -0.548353 0.848789 1.924514 18 1 0 -0.533134 -0.905698 1.895117 19 1 0 0.421521 -0.910639 -0.384431 20 1 0 -1.043801 0.053567 -0.372402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530822 0.000000 3 C 2.528717 1.531072 0.000000 4 C 3.002683 2.561700 1.546569 0.000000 5 C 2.529265 2.935233 2.510724 1.527416 0.000000 6 C 1.539848 2.536728 2.961552 2.575224 1.519398 7 H 2.195502 3.493770 3.934639 3.488103 2.132008 8 H 2.163361 2.823955 3.386202 2.864345 2.128100 9 O 3.511447 4.081396 3.503478 2.407685 1.211619 10 H 3.341049 2.773862 2.142420 1.100031 2.106316 11 C 4.414062 3.922416 2.558428 1.525016 2.540901 12 H 5.031043 4.227147 2.797139 2.163272 3.484439 13 H 4.598316 4.244284 2.831079 2.169686 2.827095 14 H 5.033286 4.728809 3.509117 2.173291 2.781271 15 H 2.805996 2.160740 1.096579 2.163085 2.804757 16 H 3.479859 2.170755 1.093756 2.164268 3.453782 17 H 2.159884 1.096639 2.159688 2.840212 3.334183 18 H 2.165151 1.093677 2.163631 3.503903 3.933714 19 H 1.095551 2.158058 2.809053 3.411741 2.832302 20 H 1.093161 2.173369 3.481197 3.993836 3.469110 6 7 8 9 10 6 C 0.000000 7 H 1.090400 0.000000 8 H 1.097301 1.768165 0.000000 9 O 2.392942 2.506659 3.034836 0.000000 10 H 2.795393 3.775492 2.641906 3.045707 0.000000 11 C 3.921847 4.670121 4.258865 2.796238 2.152483 12 H 4.730000 5.583575 4.951787 3.874942 2.490750 13 H 4.234711 4.846305 4.804116 2.818756 3.068558 14 H 4.227934 4.845866 4.447165 2.717412 2.504288 15 H 3.363727 4.151983 4.051681 3.541578 3.047343 16 H 3.958554 4.975888 4.212177 4.408587 2.466791 17 H 2.822340 3.836495 2.667571 4.543954 2.605672 18 H 3.484713 4.329794 3.818728 5.019992 3.769791 19 H 2.160646 2.480809 3.059977 3.561579 4.023652 20 H 2.167696 2.550762 2.467049 4.411807 4.152109 11 12 13 14 15 11 C 0.000000 12 H 1.092649 0.000000 13 H 1.091906 1.770731 0.000000 14 H 1.090296 1.772041 1.757185 0.000000 15 H 2.771480 3.102128 2.599890 3.778526 0.000000 16 H 2.776856 2.568915 3.153410 3.774965 1.753847 17 H 4.247291 4.434717 4.802110 4.937379 3.063060 18 H 4.716161 4.894222 4.911272 5.621623 2.476734 19 H 4.610591 5.285794 4.532073 5.287886 2.642013 20 H 5.454401 6.034199 5.686188 6.032829 3.807276 16 17 18 19 20 16 H 0.000000 17 H 2.482255 0.000000 18 H 2.502801 1.754799 0.000000 19 H 3.804257 3.060632 2.471381 0.000000 20 H 4.317805 2.480659 2.514480 1.754140 0.000000 Stoichiometry C7H12O Framework group C1[X(C7H12O)] Deg. of freedom 54 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 -1.976636 0.293909 -0.281856 2 6 0 -1.616330 -1.149778 0.077814 3 6 0 -0.161468 -1.466649 -0.278766 4 6 0 0.841131 -0.497047 0.389472 5 6 0 0.440583 0.944187 0.080594 6 6 0 -1.008207 1.295021 0.374689 7 1 0 -1.189629 2.317658 0.042619 8 1 0 -1.145113 1.265566 1.463017 9 8 0 1.215695 1.753196 -0.380629 10 1 0 0.716961 -0.608508 1.476774 11 6 0 2.289784 -0.797334 0.019462 12 1 0 2.551309 -1.819120 0.304841 13 1 0 2.447936 -0.690437 -1.055629 14 1 0 2.976209 -0.111938 0.517256 15 1 0 -0.030432 -1.412045 -1.366117 16 1 0 0.089232 -2.490980 0.011403 17 1 0 -1.771758 -1.308600 1.151702 18 1 0 -2.286065 -1.843280 -0.438558 19 1 0 -1.935023 0.419007 -1.369445 20 1 0 -3.002338 0.523250 0.018713 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8644020 1.9912399 1.2883279 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A symmetry. There are 288 symmetry adapted basis functions of A symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 390.7054828886 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 288 RedAO= T EigKep= 1.53D-05 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199218/Gau-1654219.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000033 0.000019 -0.000078 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -349.314620528 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0045 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 -0.000005170 -0.000010081 0.000007426 2 6 0.000005735 0.000005996 -0.000006862 3 6 0.000001825 0.000007841 -0.000004166 4 6 -0.000003750 -0.000019050 0.000013217 5 6 0.000002624 0.000003022 -0.000004922 6 6 0.000009834 0.000015190 -0.000006811 7 1 0.000003457 -0.000000547 -0.000000354 8 1 -0.000001992 -0.000004431 0.000002238 9 8 -0.000001186 -0.000000719 0.000004527 10 1 -0.000005557 0.000008789 -0.000005295 11 6 0.000007647 0.000001315 0.000013369 12 1 -0.000003922 -0.000001197 -0.000002425 13 1 -0.000001595 -0.000001195 -0.000001786 14 1 -0.000002996 -0.000001384 0.000000364 15 1 -0.000002323 -0.000003558 0.000001671 16 1 -0.000002190 0.000001320 0.000000445 17 1 -0.000000815 -0.000001434 -0.000003771 18 1 -0.000000947 -0.000002533 0.000000242 19 1 -0.000000296 0.000000499 -0.000001708 20 1 0.000001616 0.000002157 -0.000005399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019050 RMS 0.000005654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009122 RMS 0.000002361 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.88D-08 DEPred=-7.27D-08 R= 8.10D-01 Trust test= 8.10D-01 RLast= 6.08D-03 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00229 0.00258 0.00421 0.00557 0.01638 Eigenvalues --- 0.02157 0.03430 0.03603 0.04076 0.04236 Eigenvalues --- 0.04668 0.04799 0.04905 0.05423 0.05516 Eigenvalues --- 0.05569 0.05974 0.06522 0.07154 0.08100 Eigenvalues --- 0.08180 0.08352 0.08742 0.08965 0.10518 Eigenvalues --- 0.12129 0.14184 0.15900 0.16044 0.16081 Eigenvalues --- 0.16423 0.19451 0.21328 0.24996 0.26310 Eigenvalues --- 0.27816 0.27981 0.28623 0.28889 0.30040 Eigenvalues --- 0.30425 0.31880 0.31903 0.31926 0.31942 Eigenvalues --- 0.31976 0.32008 0.32042 0.32082 0.32109 Eigenvalues --- 0.32194 0.32759 0.33865 1.00001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-3.24617128D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.13269 -0.11444 -0.02515 0.00690 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011860 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89283 -0.00000 -0.00001 -0.00001 -0.00001 2.89282 R2 2.90989 0.00001 0.00002 0.00002 0.00003 2.90992 R3 2.07029 -0.00000 -0.00000 -0.00000 -0.00000 2.07029 R4 2.06578 0.00000 -0.00001 0.00000 -0.00000 2.06577 R5 2.89331 -0.00000 0.00002 -0.00001 0.00000 2.89331 R6 2.07235 -0.00000 -0.00000 -0.00000 -0.00001 2.07234 R7 2.06675 0.00000 -0.00001 0.00001 0.00000 2.06676 R8 2.92259 -0.00001 -0.00002 -0.00002 -0.00003 2.92256 R9 2.07223 0.00000 -0.00001 0.00001 0.00000 2.07224 R10 2.06690 0.00000 -0.00001 0.00001 -0.00000 2.06690 R11 2.88640 0.00000 0.00001 0.00000 0.00001 2.88641 R12 2.07876 0.00001 -0.00001 0.00003 0.00002 2.07878 R13 2.88186 0.00000 0.00001 0.00000 0.00002 2.88188 R14 2.87125 -0.00000 -0.00001 -0.00000 -0.00001 2.87123 R15 2.28963 -0.00000 0.00000 -0.00000 -0.00000 2.28962 R16 2.06056 -0.00000 -0.00001 0.00000 -0.00000 2.06055 R17 2.07360 -0.00000 -0.00001 0.00000 -0.00001 2.07359 R18 2.06481 -0.00000 0.00000 -0.00002 -0.00001 2.06479 R19 2.06340 0.00000 -0.00002 0.00001 -0.00000 2.06340 R20 2.06036 -0.00000 -0.00000 -0.00000 -0.00001 2.06035 A1 1.94435 -0.00000 -0.00001 -0.00003 -0.00004 1.94432 A2 1.90921 0.00000 0.00000 0.00002 0.00003 1.90924 A3 1.93274 0.00000 0.00001 0.00001 0.00002 1.93277 A4 1.90196 0.00000 -0.00001 0.00003 0.00001 1.90198 A5 1.91397 -0.00000 0.00002 -0.00004 -0.00002 1.91394 A6 1.85943 -0.00000 -0.00001 0.00000 -0.00000 1.85942 A7 1.94348 0.00000 -0.00001 0.00004 0.00003 1.94350 A8 1.91060 -0.00000 -0.00001 -0.00002 -0.00002 1.91058 A9 1.92085 0.00000 0.00001 0.00000 0.00002 1.92086 A10 1.91003 0.00000 0.00000 0.00000 0.00000 1.91004 A11 1.91845 -0.00000 -0.00000 -0.00002 -0.00003 1.91843 A12 1.85847 0.00000 0.00001 -0.00001 -0.00000 1.85847 A13 1.96668 -0.00000 0.00002 0.00001 0.00002 1.96671 A14 1.91153 -0.00000 -0.00001 -0.00000 -0.00002 1.91151 A15 1.92820 0.00000 -0.00001 -0.00000 -0.00001 1.92818 A16 1.89627 0.00000 -0.00002 0.00004 0.00002 1.89629 A17 1.90067 -0.00000 0.00001 -0.00003 -0.00002 1.90065 A18 1.85699 -0.00000 0.00001 -0.00001 -0.00000 1.85699 A19 1.91154 0.00000 0.00003 0.00001 0.00004 1.91157 A20 1.86542 0.00000 0.00003 0.00001 0.00004 1.86545 A21 1.96875 -0.00000 -0.00002 0.00002 0.00000 1.96875 A22 1.83992 -0.00000 0.00001 -0.00008 -0.00007 1.83985 A23 1.96692 -0.00000 -0.00001 -0.00002 -0.00003 1.96689 A24 1.90402 0.00000 -0.00003 0.00005 0.00002 1.90405 A25 2.01394 -0.00000 -0.00001 0.00001 -0.00000 2.01394 A26 2.14034 -0.00000 -0.00001 0.00000 -0.00001 2.14034 A27 2.12882 0.00000 0.00002 -0.00001 0.00001 2.12883 A28 1.94662 -0.00000 -0.00007 0.00001 -0.00006 1.94657 A29 1.95546 0.00000 0.00000 0.00001 0.00001 1.95547 A30 1.90389 -0.00000 -0.00001 -0.00005 -0.00006 1.90383 A31 1.89258 -0.00000 0.00002 0.00000 0.00002 1.89260 A32 1.88047 0.00000 0.00005 0.00000 0.00005 1.88052 A33 1.88227 0.00000 0.00002 0.00002 0.00004 1.88231 A34 1.92637 -0.00000 -0.00002 0.00002 0.00000 1.92638 A35 1.93607 -0.00000 0.00000 -0.00003 -0.00003 1.93604 A36 1.94281 -0.00000 0.00002 -0.00004 -0.00002 1.94279 A37 1.89024 0.00000 0.00001 0.00002 0.00003 1.89028 A38 1.89434 0.00000 -0.00003 0.00005 0.00002 1.89436 A39 1.87214 0.00000 0.00001 -0.00001 -0.00000 1.87214 D1 -0.96096 -0.00000 -0.00008 0.00003 -0.00005 -0.96101 D2 1.15338 -0.00000 -0.00009 0.00005 -0.00004 1.15333 D3 -3.09290 -0.00000 -0.00007 0.00003 -0.00005 -3.09294 D4 1.14291 -0.00000 -0.00010 0.00006 -0.00004 1.14287 D5 -3.02594 0.00000 -0.00011 0.00008 -0.00003 -3.02597 D6 -0.98903 0.00000 -0.00010 0.00006 -0.00004 -0.98907 D7 -3.09608 0.00000 -0.00010 0.00008 -0.00002 -3.09609 D8 -0.98174 0.00000 -0.00011 0.00011 -0.00001 -0.98175 D9 1.05517 0.00000 -0.00010 0.00008 -0.00001 1.05516 D10 0.91129 0.00000 0.00016 -0.00002 0.00014 0.91143 D11 3.03659 0.00000 0.00014 0.00000 0.00014 3.03673 D12 -1.16380 -0.00000 0.00015 0.00000 0.00015 -1.16364 D13 -1.19683 0.00000 0.00018 -0.00005 0.00013 -1.19671 D14 0.92847 -0.00000 0.00015 -0.00003 0.00012 0.92859 D15 3.01127 -0.00000 0.00017 -0.00003 0.00014 3.01140 D16 3.05719 0.00000 0.00018 -0.00005 0.00013 3.05733 D17 -1.10069 0.00000 0.00016 -0.00003 0.00013 -1.10056 D18 0.98211 0.00000 0.00017 -0.00003 0.00014 0.98225 D19 0.98154 0.00000 -0.00007 -0.00003 -0.00010 0.98144 D20 -1.13131 -0.00000 -0.00005 -0.00008 -0.00013 -1.13144 D21 3.11192 -0.00000 -0.00005 -0.00007 -0.00011 3.11181 D22 -1.13313 0.00000 -0.00005 -0.00004 -0.00009 -1.13322 D23 3.03721 -0.00000 -0.00003 -0.00009 -0.00013 3.03708 D24 0.99725 -0.00000 -0.00003 -0.00008 -0.00010 0.99715 D25 3.11486 0.00000 -0.00006 -0.00001 -0.00008 3.11478 D26 1.00201 -0.00000 -0.00004 -0.00007 -0.00011 1.00190 D27 -1.03794 0.00000 -0.00004 -0.00005 -0.00009 -1.03803 D28 -0.92084 0.00000 0.00010 0.00004 0.00014 -0.92070 D29 1.06410 -0.00000 0.00013 -0.00004 0.00009 1.06419 D30 -3.12658 0.00000 0.00011 0.00005 0.00015 -3.12643 D31 1.20068 0.00000 0.00008 0.00008 0.00016 1.20084 D32 -3.09756 -0.00000 0.00011 -0.00001 0.00011 -3.09746 D33 -1.00506 0.00000 0.00009 0.00008 0.00016 -1.00490 D34 -3.06669 0.00000 0.00009 0.00007 0.00016 -3.06653 D35 -1.08175 -0.00000 0.00012 -0.00001 0.00011 -1.08164 D36 1.01076 0.00000 0.00009 0.00007 0.00016 1.01092 D37 0.89434 -0.00000 0.00000 -0.00002 -0.00002 0.89432 D38 -2.23399 -0.00000 0.00001 -0.00002 -0.00001 -2.23400 D39 -1.10703 -0.00000 -0.00004 0.00000 -0.00004 -1.10707 D40 2.04783 -0.00000 -0.00003 -0.00000 -0.00003 2.04780 D41 3.10112 0.00000 -0.00001 0.00000 -0.00001 3.10111 D42 -0.02721 -0.00000 0.00000 -0.00000 -0.00000 -0.02721 D43 -1.01880 0.00000 0.00023 0.00001 0.00024 -1.01856 D44 1.07638 0.00000 0.00023 0.00003 0.00026 1.07665 D45 -3.12355 -0.00000 0.00026 -0.00004 0.00023 -3.12332 D46 3.08860 -0.00000 0.00021 -0.00001 0.00021 3.08881 D47 -1.09940 -0.00000 0.00022 0.00002 0.00023 -1.09917 D48 0.98385 -0.00000 0.00025 -0.00005 0.00020 0.98405 D49 1.05133 0.00000 0.00023 0.00007 0.00030 1.05163 D50 -3.13668 0.00000 0.00023 0.00009 0.00033 -3.13635 D51 -1.05343 0.00000 0.00026 0.00003 0.00029 -1.05313 D52 -0.90407 0.00000 -0.00011 -0.00000 -0.00011 -0.90418 D53 -3.06536 0.00000 -0.00008 -0.00002 -0.00010 -3.06546 D54 1.18491 -0.00000 -0.00013 -0.00005 -0.00018 1.18473 D55 2.22435 0.00000 -0.00012 0.00000 -0.00012 2.22423 D56 0.06306 0.00000 -0.00009 -0.00002 -0.00011 0.06296 D57 -1.96985 -0.00000 -0.00014 -0.00005 -0.00019 -1.97004 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000504 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-3.872345D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5308 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5398 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0956 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5311 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0966 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0937 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5466 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0966 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0938 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5274 -DE/DX = 0.0 ! ! R12 R(4,10) 1.1 -DE/DX = 0.0 ! ! R13 R(4,11) 1.525 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5194 -DE/DX = 0.0 ! ! R15 R(5,9) 1.2116 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0904 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0973 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0926 -DE/DX = 0.0 ! ! R19 R(11,13) 1.0919 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0903 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.4032 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.3898 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.7381 -DE/DX = 0.0 ! ! A4 A(6,1,19) 108.9744 -DE/DX = 0.0 ! ! A5 A(6,1,20) 109.6621 -DE/DX = 0.0 ! ! A6 A(19,1,20) 106.5373 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.353 -DE/DX = 0.0 ! ! A8 A(1,2,17) 109.4693 -DE/DX = 0.0 ! ! A9 A(1,2,18) 110.0564 -DE/DX = 0.0 ! ! A10 A(3,2,17) 109.4368 -DE/DX = 0.0 ! ! A11 A(3,2,18) 109.9192 -DE/DX = 0.0 ! ! A12 A(17,2,18) 106.4824 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.6826 -DE/DX = 0.0 ! ! A14 A(2,3,15) 109.5225 -DE/DX = 0.0 ! ! A15 A(2,3,16) 110.4775 -DE/DX = 0.0 ! ! A16 A(4,3,15) 108.6483 -DE/DX = 0.0 ! ! A17 A(4,3,16) 108.9004 -DE/DX = 0.0 ! ! A18 A(15,3,16) 106.398 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.523 -DE/DX = 0.0 ! ! A20 A(3,4,10) 106.8805 -DE/DX = 0.0 ! ! A21 A(3,4,11) 112.8008 -DE/DX = 0.0 ! ! A22 A(5,4,10) 105.4199 -DE/DX = 0.0 ! ! A23 A(5,4,11) 112.6959 -DE/DX = 0.0 ! ! A24 A(10,4,11) 109.0925 -DE/DX = 0.0 ! ! A25 A(4,5,6) 115.3905 -DE/DX = 0.0 ! ! A26 A(4,5,9) 122.6327 -DE/DX = 0.0 ! ! A27 A(6,5,9) 121.9723 -DE/DX = 0.0 ! ! A28 A(1,6,5) 111.5332 -DE/DX = 0.0 ! ! A29 A(1,6,7) 112.0397 -DE/DX = 0.0 ! ! A30 A(1,6,8) 109.0847 -DE/DX = 0.0 ! ! A31 A(5,6,7) 108.4367 -DE/DX = 0.0 ! ! A32 A(5,6,8) 107.743 -DE/DX = 0.0 ! ! A33 A(7,6,8) 107.8463 -DE/DX = 0.0 ! ! A34 A(4,11,12) 110.3731 -DE/DX = 0.0 ! ! A35 A(4,11,13) 110.9284 -DE/DX = 0.0 ! ! A36 A(4,11,14) 111.3148 -DE/DX = 0.0 ! ! A37 A(12,11,13) 108.303 -DE/DX = 0.0 ! ! A38 A(12,11,14) 108.5377 -DE/DX = 0.0 ! ! A39 A(13,11,14) 107.2658 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.059 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 66.0836 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) -177.2099 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 65.4838 -DE/DX = 0.0 ! ! D5 D(19,1,2,17) -173.3736 -DE/DX = 0.0 ! ! D6 D(19,1,2,18) -56.6672 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -177.3921 -DE/DX = 0.0 ! ! D8 D(20,1,2,17) -56.2495 -DE/DX = 0.0 ! ! D9 D(20,1,2,18) 60.4569 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 52.213 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 173.9841 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -66.6806 -DE/DX = 0.0 ! ! D13 D(19,1,6,5) -68.5735 -DE/DX = 0.0 ! ! D14 D(19,1,6,7) 53.1976 -DE/DX = 0.0 ! ! D15 D(19,1,6,8) 172.5329 -DE/DX = 0.0 ! ! D16 D(20,1,6,5) 175.1642 -DE/DX = 0.0 ! ! D17 D(20,1,6,7) -63.0647 -DE/DX = 0.0 ! ! D18 D(20,1,6,8) 56.2706 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 56.2379 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -64.8191 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) 178.3 -DE/DX = 0.0 ! ! D22 D(17,2,3,4) -64.9236 -DE/DX = 0.0 ! ! D23 D(17,2,3,15) 174.0193 -DE/DX = 0.0 ! ! D24 D(17,2,3,16) 57.1384 -DE/DX = 0.0 ! ! D25 D(18,2,3,4) 178.4682 -DE/DX = 0.0 ! ! D26 D(18,2,3,15) 57.4111 -DE/DX = 0.0 ! ! D27 D(18,2,3,16) -59.4698 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -52.7605 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) 60.9682 -DE/DX = 0.0 ! ! D30 D(2,3,4,11) -179.1401 -DE/DX = 0.0 ! ! D31 D(15,3,4,5) 68.7939 -DE/DX = 0.0 ! ! D32 D(15,3,4,10) -177.4773 -DE/DX = 0.0 ! ! D33 D(15,3,4,11) -57.5857 -DE/DX = 0.0 ! ! D34 D(16,3,4,5) -175.7083 -DE/DX = 0.0 ! ! D35 D(16,3,4,10) -61.9795 -DE/DX = 0.0 ! ! D36 D(16,3,4,11) 57.9122 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 51.242 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -127.998 -DE/DX = 0.0 ! ! D39 D(10,4,5,6) -63.428 -DE/DX = 0.0 ! ! D40 D(10,4,5,9) 117.332 -DE/DX = 0.0 ! ! D41 D(11,4,5,6) 177.6812 -DE/DX = 0.0 ! ! D42 D(11,4,5,9) -1.5588 -DE/DX = 0.0 ! ! D43 D(3,4,11,12) -58.3727 -DE/DX = 0.0 ! ! D44 D(3,4,11,13) 61.6723 -DE/DX = 0.0 ! ! D45 D(3,4,11,14) -178.9662 -DE/DX = 0.0 ! ! D46 D(5,4,11,12) 176.964 -DE/DX = 0.0 ! ! D47 D(5,4,11,13) -62.9911 -DE/DX = 0.0 ! ! D48 D(5,4,11,14) 56.3705 -DE/DX = 0.0 ! ! D49 D(10,4,11,12) 60.2366 -DE/DX = 0.0 ! ! D50 D(10,4,11,13) -179.7185 -DE/DX = 0.0 ! ! D51 D(10,4,11,14) -60.3569 -DE/DX = 0.0 ! ! D52 D(4,5,6,1) -51.7995 -DE/DX = 0.0 ! ! D53 D(4,5,6,7) -175.6321 -DE/DX = 0.0 ! ! D54 D(4,5,6,8) 67.8904 -DE/DX = 0.0 ! ! D55 D(9,5,6,1) 127.446 -DE/DX = 0.0 ! ! D56 D(9,5,6,7) 3.6134 -DE/DX = 0.0 ! ! D57 D(9,5,6,8) -112.8641 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018259 0.014501 0.004080 2 6 0 -0.003559 -0.019354 1.534457 3 6 0 1.427530 -0.009350 2.078577 4 6 0 2.248257 1.201266 1.575895 5 6 0 2.178008 1.268032 0.051556 6 6 0 0.779150 1.214582 -0.539129 7 1 0 0.864407 1.191011 -1.625935 8 1 0 0.263577 2.142818 -0.262309 9 8 0 3.166229 1.343990 -0.645345 10 1 0 1.733950 2.105992 1.932301 11 6 0 3.680548 1.202683 2.099551 12 1 0 3.686085 1.208364 3.192171 13 1 0 4.221395 0.317569 1.758499 14 1 0 4.231070 2.074679 1.745582 15 1 0 1.940662 -0.930366 1.777063 16 1 0 1.421012 -0.003401 3.172297 17 1 0 -0.548353 0.848789 1.924514 18 1 0 -0.533134 -0.905698 1.895117 19 1 0 0.421521 -0.910639 -0.384431 20 1 0 -1.043801 0.053567 -0.372402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530822 0.000000 3 C 2.528717 1.531072 0.000000 4 C 3.002683 2.561700 1.546569 0.000000 5 C 2.529265 2.935233 2.510724 1.527416 0.000000 6 C 1.539848 2.536728 2.961552 2.575224 1.519398 7 H 2.195502 3.493770 3.934639 3.488103 2.132008 8 H 2.163361 2.823955 3.386202 2.864345 2.128100 9 O 3.511447 4.081396 3.503478 2.407685 1.211619 10 H 3.341049 2.773862 2.142420 1.100031 2.106316 11 C 4.414062 3.922416 2.558428 1.525016 2.540901 12 H 5.031043 4.227147 2.797139 2.163272 3.484439 13 H 4.598316 4.244284 2.831079 2.169686 2.827095 14 H 5.033286 4.728809 3.509117 2.173291 2.781271 15 H 2.805996 2.160740 1.096579 2.163085 2.804757 16 H 3.479859 2.170755 1.093756 2.164268 3.453782 17 H 2.159884 1.096639 2.159688 2.840212 3.334183 18 H 2.165151 1.093677 2.163631 3.503903 3.933714 19 H 1.095551 2.158058 2.809053 3.411741 2.832302 20 H 1.093161 2.173369 3.481197 3.993836 3.469110 6 7 8 9 10 6 C 0.000000 7 H 1.090400 0.000000 8 H 1.097301 1.768165 0.000000 9 O 2.392942 2.506659 3.034836 0.000000 10 H 2.795393 3.775492 2.641906 3.045707 0.000000 11 C 3.921847 4.670121 4.258865 2.796238 2.152483 12 H 4.730000 5.583575 4.951787 3.874942 2.490750 13 H 4.234711 4.846305 4.804116 2.818756 3.068558 14 H 4.227934 4.845866 4.447165 2.717412 2.504288 15 H 3.363727 4.151983 4.051681 3.541578 3.047343 16 H 3.958554 4.975888 4.212177 4.408587 2.466791 17 H 2.822340 3.836495 2.667571 4.543954 2.605672 18 H 3.484713 4.329794 3.818728 5.019992 3.769791 19 H 2.160646 2.480809 3.059977 3.561579 4.023652 20 H 2.167696 2.550762 2.467049 4.411807 4.152109 11 12 13 14 15 11 C 0.000000 12 H 1.092649 0.000000 13 H 1.091906 1.770731 0.000000 14 H 1.090296 1.772041 1.757185 0.000000 15 H 2.771480 3.102128 2.599890 3.778526 0.000000 16 H 2.776856 2.568915 3.153410 3.774965 1.753847 17 H 4.247291 4.434717 4.802110 4.937379 3.063060 18 H 4.716161 4.894222 4.911272 5.621623 2.476734 19 H 4.610591 5.285794 4.532073 5.287886 2.642013 20 H 5.454401 6.034199 5.686188 6.032829 3.807276 16 17 18 19 20 16 H 0.000000 17 H 2.482255 0.000000 18 H 2.502801 1.754799 0.000000 19 H 3.804257 3.060632 2.471381 0.000000 20 H 4.317805 2.480659 2.514480 1.754140 0.000000 Stoichiometry C7H12O Framework group C1[X(C7H12O)] Deg. of freedom 54 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 -1.976636 0.293909 -0.281856 2 6 0 -1.616330 -1.149778 0.077814 3 6 0 -0.161468 -1.466649 -0.278766 4 6 0 0.841131 -0.497047 0.389472 5 6 0 0.440583 0.944187 0.080594 6 6 0 -1.008207 1.295021 0.374689 7 1 0 -1.189629 2.317658 0.042619 8 1 0 -1.145113 1.265566 1.463017 9 8 0 1.215695 1.753196 -0.380629 10 1 0 0.716961 -0.608508 1.476774 11 6 0 2.289784 -0.797334 0.019462 12 1 0 2.551309 -1.819120 0.304841 13 1 0 2.447936 -0.690437 -1.055629 14 1 0 2.976209 -0.111938 0.517256 15 1 0 -0.030432 -1.412045 -1.366117 16 1 0 0.089232 -2.490980 0.011403 17 1 0 -1.771758 -1.308600 1.151702 18 1 0 -2.286065 -1.843280 -0.438558 19 1 0 -1.935023 0.419007 -1.369445 20 1 0 -3.002338 0.523250 0.018713 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8644020 1.9912399 1.2883279 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11305 -10.25586 -10.18566 -10.18099 -10.17943 Alpha occ. eigenvalues -- -10.17800 -10.17726 -10.15857 -1.04613 -0.84298 Alpha occ. eigenvalues -- -0.78097 -0.73937 -0.68107 -0.61686 -0.59619 Alpha occ. eigenvalues -- -0.53386 -0.48035 -0.47528 -0.45502 -0.44734 Alpha occ. eigenvalues -- -0.43597 -0.41430 -0.39338 -0.38673 -0.38018 Alpha occ. eigenvalues -- -0.36315 -0.35118 -0.33842 -0.33629 -0.32628 Alpha occ. eigenvalues -- -0.24720 Alpha virt. eigenvalues -- -0.02977 0.00611 0.01147 0.01539 0.02232 Alpha virt. eigenvalues -- 0.04086 0.04536 0.04867 0.05638 0.06240 Alpha virt. eigenvalues -- 0.07165 0.07855 0.08581 0.08903 0.09377 Alpha virt. eigenvalues -- 0.09893 0.10361 0.11832 0.13132 0.13213 Alpha virt. eigenvalues -- 0.13436 0.14320 0.15113 0.16078 0.16660 Alpha virt. eigenvalues -- 0.17076 0.17120 0.18004 0.18662 0.19289 Alpha virt. eigenvalues -- 0.19529 0.19919 0.21872 0.22214 0.22465 Alpha virt. eigenvalues -- 0.23106 0.23474 0.24924 0.25982 0.26639 Alpha virt. eigenvalues -- 0.27059 0.27742 0.28554 0.29009 0.29617 Alpha virt. eigenvalues -- 0.31010 0.31811 0.32888 0.33345 0.34645 Alpha virt. eigenvalues -- 0.35218 0.38233 0.39683 0.40411 0.42282 Alpha virt. eigenvalues -- 0.43285 0.44768 0.46744 0.48281 0.49893 Alpha virt. eigenvalues -- 0.50303 0.51116 0.53983 0.54048 0.55446 Alpha virt. eigenvalues -- 0.56113 0.56408 0.57717 0.59694 0.60553 Alpha virt. eigenvalues -- 0.61485 0.61676 0.63931 0.64411 0.64815 Alpha virt. eigenvalues -- 0.65892 0.66269 0.68231 0.68681 0.70261 Alpha virt. eigenvalues -- 0.71251 0.72563 0.72905 0.73448 0.73746 Alpha virt. eigenvalues -- 0.74936 0.76399 0.80407 0.81933 0.82903 Alpha virt. eigenvalues -- 0.85166 0.86714 0.88615 0.89557 0.90572 Alpha virt. eigenvalues -- 0.93369 0.95036 0.98958 1.00109 1.04239 Alpha virt. eigenvalues -- 1.05904 1.07868 1.09848 1.12899 1.13610 Alpha virt. eigenvalues -- 1.15513 1.17835 1.18464 1.21061 1.22290 Alpha virt. eigenvalues -- 1.23416 1.24747 1.25872 1.28139 1.28542 Alpha virt. eigenvalues -- 1.29809 1.30553 1.31890 1.32352 1.34580 Alpha virt. eigenvalues -- 1.36257 1.36941 1.37832 1.38094 1.40376 Alpha virt. eigenvalues -- 1.41323 1.46511 1.48217 1.50745 1.51092 Alpha virt. eigenvalues -- 1.56231 1.61609 1.70468 1.73173 1.73931 Alpha virt. eigenvalues -- 1.76224 1.76729 1.78626 1.81252 1.86235 Alpha virt. eigenvalues -- 1.86845 1.90916 1.93238 1.95746 1.98448 Alpha virt. eigenvalues -- 2.00961 2.03120 2.06818 2.09175 2.14343 Alpha virt. eigenvalues -- 2.18001 2.18314 2.21539 2.22688 2.25114 Alpha virt. eigenvalues -- 2.28081 2.28629 2.31472 2.31802 2.33482 Alpha virt. eigenvalues -- 2.34793 2.37441 2.39368 2.41406 2.44787 Alpha virt. eigenvalues -- 2.46858 2.47943 2.49368 2.53178 2.54878 Alpha virt. eigenvalues -- 2.57258 2.59272 2.62763 2.67277 2.70210 Alpha virt. eigenvalues -- 2.72875 2.73951 2.76780 2.81803 2.81849 Alpha virt. eigenvalues -- 2.83566 2.84508 2.85771 2.89009 2.91454 Alpha virt. eigenvalues -- 2.93352 2.96123 2.99416 3.04513 3.14857 Alpha virt. eigenvalues -- 3.21597 3.27066 3.28027 3.28339 3.30670 Alpha virt. eigenvalues -- 3.33468 3.34906 3.35366 3.39159 3.42027 Alpha virt. eigenvalues -- 3.43486 3.44320 3.47425 3.48417 3.49872 Alpha virt. eigenvalues -- 3.50424 3.54571 3.56303 3.57250 3.58155 Alpha virt. eigenvalues -- 3.59751 3.61421 3.63688 3.65196 3.66227 Alpha virt. eigenvalues -- 3.69060 3.70142 3.71731 3.73022 3.75816 Alpha virt. eigenvalues -- 3.76729 3.79356 3.85773 3.89878 3.92571 Alpha virt. eigenvalues -- 3.96127 4.07816 4.09592 4.21912 4.22383 Alpha virt. eigenvalues -- 4.23432 4.25539 4.27671 4.28656 4.29716 Alpha virt. eigenvalues -- 4.34870 4.43560 4.46073 4.51214 4.55459 Alpha virt. eigenvalues -- 4.59453 5.12103 5.38169 6.01757 6.84166 Alpha virt. eigenvalues -- 6.87179 7.08096 7.24464 7.26480 23.83000 Alpha virt. eigenvalues -- 23.94232 23.96797 24.00483 24.03606 24.04954 Alpha virt. eigenvalues -- 24.12720 50.04201 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.277699 0.011423 0.024392 0.002703 -0.063684 0.157781 2 C 0.011423 5.593971 -0.018696 0.020911 0.139455 -0.041308 3 C 0.024392 -0.018696 5.418733 0.117801 -0.018252 0.028789 4 C 0.002703 0.020911 0.117801 5.022556 0.185066 0.027350 5 C -0.063684 0.139455 -0.018252 0.185066 5.155876 0.045327 6 C 0.157781 -0.041308 0.028789 0.027350 0.045327 5.529473 7 H -0.030356 0.013195 -0.004252 -0.015874 -0.057850 0.462204 8 H -0.052602 -0.005963 0.007817 0.013254 -0.062004 0.427068 9 O -0.024162 0.008351 -0.047891 0.033152 0.415091 -0.063959 10 H 0.022717 -0.023426 -0.055158 0.424117 -0.058893 -0.012202 11 C 0.039531 -0.109827 0.007898 0.156663 -0.082829 -0.116727 12 H 0.000513 0.005662 -0.031338 -0.035109 0.029404 0.000077 13 H 0.001378 -0.008275 -0.008526 -0.044396 -0.019511 -0.000253 14 H 0.000053 -0.002285 0.024478 -0.030545 -0.020822 0.002254 15 H 0.002654 -0.054103 0.443035 -0.059122 -0.006793 0.007162 16 H 0.013109 -0.009458 0.405214 -0.047246 0.010900 -0.007391 17 H -0.052403 0.461881 -0.079266 0.004663 0.012217 -0.014939 18 H -0.033663 0.408325 -0.023898 -0.000271 -0.006581 0.015457 19 H 0.470770 -0.063070 -0.004043 0.010473 0.006674 -0.086999 20 H 0.394395 -0.029960 0.015154 -0.007628 0.003431 -0.017533 7 8 9 10 11 12 1 C -0.030356 -0.052602 -0.024162 0.022717 0.039531 0.000513 2 C 0.013195 -0.005963 0.008351 -0.023426 -0.109827 0.005662 3 C -0.004252 0.007817 -0.047891 -0.055158 0.007898 -0.031338 4 C -0.015874 0.013254 0.033152 0.424117 0.156663 -0.035109 5 C -0.057850 -0.062004 0.415091 -0.058893 -0.082829 0.029404 6 C 0.462204 0.427068 -0.063959 -0.012202 -0.116727 0.000077 7 H 0.547486 -0.034229 0.001148 0.000126 -0.003669 0.000018 8 H -0.034229 0.580016 0.001447 -0.002566 0.005586 -0.000003 9 O 0.001148 0.001447 8.170890 -0.001861 -0.036421 0.000485 10 H 0.000126 -0.002566 -0.001861 0.621471 0.005245 -0.007356 11 C -0.003669 0.005586 -0.036421 0.005245 5.415543 0.397380 12 H 0.000018 -0.000003 0.000485 -0.007356 0.397380 0.582827 13 H 0.000025 -0.000034 -0.003711 0.007470 0.455178 -0.033241 14 H -0.000012 0.000024 -0.002373 -0.006187 0.410469 -0.028110 15 H -0.000025 -0.000374 0.000052 0.007786 0.005952 0.000149 16 H 0.000115 0.000020 -0.000812 -0.008693 -0.014250 0.004487 17 H 0.000000 0.000670 -0.000476 0.000635 0.005631 0.000037 18 H -0.000284 -0.000119 0.000135 0.000069 -0.001891 -0.000038 19 H -0.005308 0.007675 0.001146 -0.000497 0.005927 0.000004 20 H -0.004577 -0.008931 -0.000767 -0.000076 -0.001253 -0.000001 13 14 15 16 17 18 1 C 0.001378 0.000053 0.002654 0.013109 -0.052403 -0.033663 2 C -0.008275 -0.002285 -0.054103 -0.009458 0.461881 0.408325 3 C -0.008526 0.024478 0.443035 0.405214 -0.079266 -0.023898 4 C -0.044396 -0.030545 -0.059122 -0.047246 0.004663 -0.000271 5 C -0.019511 -0.020822 -0.006793 0.010900 0.012217 -0.006581 6 C -0.000253 0.002254 0.007162 -0.007391 -0.014939 0.015457 7 H 0.000025 -0.000012 -0.000025 0.000115 0.000000 -0.000284 8 H -0.000034 0.000024 -0.000374 0.000020 0.000670 -0.000119 9 O -0.003711 -0.002373 0.000052 -0.000812 -0.000476 0.000135 10 H 0.007470 -0.006187 0.007786 -0.008693 0.000635 0.000069 11 C 0.455178 0.410469 0.005952 -0.014250 0.005631 -0.001891 12 H -0.033241 -0.028110 0.000149 0.004487 0.000037 -0.000038 13 H 0.542605 -0.027111 0.003386 -0.000234 -0.000002 0.000027 14 H -0.027111 0.542389 -0.000366 -0.000164 -0.000006 0.000017 15 H 0.003386 -0.000366 0.578075 -0.038578 0.007385 -0.006904 16 H -0.000234 -0.000164 -0.038578 0.599130 -0.006555 -0.004918 17 H -0.000002 -0.000006 0.007385 -0.006555 0.594617 -0.039531 18 H 0.000027 0.000017 -0.006904 -0.004918 -0.039531 0.595070 19 H -0.000071 0.000005 0.000386 0.000023 0.007482 -0.007177 20 H -0.000003 -0.000003 -0.000084 -0.000469 -0.006769 -0.004255 19 20 1 C 0.470770 0.394395 2 C -0.063070 -0.029960 3 C -0.004043 0.015154 4 C 0.010473 -0.007628 5 C 0.006674 0.003431 6 C -0.086999 -0.017533 7 H -0.005308 -0.004577 8 H 0.007675 -0.008931 9 O 0.001146 -0.000767 10 H -0.000497 -0.000076 11 C 0.005927 -0.001253 12 H 0.000004 -0.000001 13 H -0.000071 -0.000003 14 H 0.000005 -0.000003 15 H 0.000386 -0.000084 16 H 0.000023 -0.000469 17 H 0.007482 -0.006769 18 H -0.007177 -0.004255 19 H 0.583113 -0.038365 20 H -0.038365 0.600171 Mulliken charges: 1 1 C -0.162249 2 C -0.296803 3 C -0.201991 4 C 0.221480 5 C 0.393777 6 C -0.341632 7 H 0.132118 8 H 0.123248 9 O -0.449465 10 H 0.087280 11 C -0.544137 12 H 0.114153 13 H 0.135299 14 H 0.138294 15 H 0.110327 16 H 0.105770 17 H 0.104730 18 H 0.110429 19 H 0.111850 20 H 0.107522 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057123 2 C -0.081644 3 C 0.014106 4 C 0.308760 5 C 0.393777 6 C -0.086267 9 O -0.449465 11 C -0.156391 Electronic spatial extent (au): = 996.0207 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1104 Y= -2.2250 Z= 1.0472 Tot= 3.2406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.0063 YY= -54.9261 ZZ= -49.5162 XY= -4.3743 XZ= 1.3277 YZ= 1.7383 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1433 YY= -2.7766 ZZ= 2.6333 XY= -4.3743 XZ= 1.3277 YZ= 1.7383 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1928 YYY= -5.2162 ZZZ= -0.5306 XYY= -7.8378 XXY= -2.1458 XXZ= 1.6914 XZZ= 0.5953 YZZ= 1.6197 YYZ= 3.2813 XYZ= 1.5728 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -746.1118 YYYY= -507.8222 ZZZZ= -120.0159 XXXY= 2.3478 XXXZ= 1.9277 YYYX= -12.2090 YYYZ= 1.3030 ZZZX= -2.4585 ZZZY= -0.9148 XXYY= -214.8399 XXZZ= -144.1867 YYZZ= -104.6882 XXYZ= 3.8790 YYXZ= 6.0830 ZZXY= 1.9039 N-N= 3.907054828886D+02 E-N=-1.593832543709D+03 KE= 3.477526954397D+02 B after Tr= 0.001848 0.012777 -0.008055 Rot= 0.999978 -0.005184 -0.001206 -0.004073 Ang= -0.77 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 O,5,B8,6,A7,1,D6,0 H,4,B9,3,A8,2,D7,0 C,4,B10,3,A9,2,D8,0 H,11,B11,4,A10,3,D9,0 H,11,B12,4,A11,3,D10,0 H,11,B13,4,A12,3,D11,0 H,3,B14,2,A13,1,D12,0 H,3,B15,2,A14,1,D13,0 H,2,B16,1,A15,6,D14,0 H,2,B17,1,A16,6,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.5308218 B2=1.53107172 B3=1.54656874 B4=1.52741633 B5=1.539848 B6=1.09039977 B7=1.09730057 B8=1.21161914 B9=1.1000306 B10=1.52501612 B11=1.09264868 B12=1.09190637 B13=1.09029632 B14=1.09657908 B15=1.09375578 B16=1.09663938 B17=1.09367735 B18=1.09555057 B19=1.09316142 A1=111.35301115 A2=112.6825514 A3=109.52300225 A4=111.40316926 A5=112.03970659 A6=109.08467456 A7=121.97233672 A8=106.88050553 A9=112.80083445 A10=110.37311522 A11=110.92840763 A12=111.31484603 A13=109.52254215 A14=110.47745191 A15=109.46930563 A16=110.05638096 A17=109.38978486 A18=110.73811707 D1=56.23794619 D2=-52.76053102 D3=-55.05896106 D4=173.98406895 D5=-66.68062055 D6=127.44601975 D7=60.96821813 D8=-179.14011005 D9=-58.3726857 D10=61.67226802 D11=-178.96620146 D12=-64.81910605 D13=178.30002337 D14=66.08363303 D15=-177.20993345 D16=65.48376486 D17=-177.39209833 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H12O1\ESSELMAN\14-Jan -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C7H12O (R)-2-methylcyclohexa none\\0,1\C,-0.0182592222,0.0145006903,0.0040804552\C,-0.0035586342,-0 .0193539127,1.5344572545\C,1.4275298146,-0.009350394,2.0785770754\C,2. 2482573559,1.201265737,1.5758945093\C,2.1780080217,1.2680315415,0.0515 559601\C,0.7791499303,1.2145815412,-0.5391289545\H,0.8644068682,1.1910 114267,-1.6259349948\H,0.2635766549,2.1428183129,-0.2623090855\O,3.166 2285415,1.3439898869,-0.6453453858\H,1.7339496507,2.1059917201,1.93230 12858\C,3.6805479707,1.2026831988,2.0995506358\H,3.6860845119,1.208364 1319,3.1921705231\H,4.2213953785,0.3175688153,1.7584991316\H,4.2310703 523,2.0746794349,1.7455820968\H,1.9406622071,-0.9303662241,1.777063110 8\H,1.4210117622,-0.0034005362,3.17229725\H,-0.5483531536,0.8487894965 ,1.9245135071\H,-0.5331335352,-0.9056977189,1.8951166841\H,0.421521431 4,-0.9106388822,-0.3844305576\H,-1.0438013876,0.0535666807,-0.37240195 08\\Version=ES64L-G16RevC.01\State=1-A\HF=-349.3146205\RMSD=4.792e-09\ RMSF=5.654e-06\Dipole=-1.030741,-0.157951,0.7335566\Quadrupole=-1.2677 45,2.031258,-0.7635129,-1.0529741,3.4509923,1.0477425\PG=C01 [X(C7H12O 1)]\\@ The archive entry for this job was punched. A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Job cpu time: 0 days 0 hours 41 minutes 8.5 seconds. Elapsed time: 0 days 0 hours 41 minutes 16.5 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 14 07:30:38 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199218/Gau-1654219.chk" -------------------------------- C7H12O (R)-2-methylcyclohexanone -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0182592222,0.0145006903,0.0040804552 C,0,-0.0035586342,-0.0193539127,1.5344572545 C,0,1.4275298146,-0.009350394,2.0785770754 C,0,2.2482573559,1.201265737,1.5758945093 C,0,2.1780080217,1.2680315415,0.0515559601 C,0,0.7791499303,1.2145815412,-0.5391289545 H,0,0.8644068682,1.1910114267,-1.6259349948 H,0,0.2635766549,2.1428183129,-0.2623090855 O,0,3.1662285415,1.3439898869,-0.6453453858 H,0,1.7339496507,2.1059917201,1.9323012858 C,0,3.6805479707,1.2026831988,2.0995506358 H,0,3.6860845119,1.2083641319,3.1921705231 H,0,4.2213953785,0.3175688153,1.7584991316 H,0,4.2310703523,2.0746794349,1.7455820968 H,0,1.9406622071,-0.9303662241,1.7770631108 H,0,1.4210117622,-0.0034005362,3.17229725 H,0,-0.5483531536,0.8487894965,1.9245135071 H,0,-0.5331335352,-0.9056977189,1.8951166841 H,0,0.4215214314,-0.9106388822,-0.3844305576 H,0,-1.0438013876,0.0535666807,-0.3724019508 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5308 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5398 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0956 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0932 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5311 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.0966 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.0937 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5466 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.0966 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.0938 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5274 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.1 calculate D2E/DX2 analytically ! ! R13 R(4,11) 1.525 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5194 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.2116 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0904 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.0973 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.0926 calculate D2E/DX2 analytically ! ! R19 R(11,13) 1.0919 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.0903 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.4032 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 109.3898 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 110.7381 calculate D2E/DX2 analytically ! ! A4 A(6,1,19) 108.9744 calculate D2E/DX2 analytically ! ! A5 A(6,1,20) 109.6621 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 106.5373 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.353 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 109.4693 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 110.0564 calculate D2E/DX2 analytically ! ! A10 A(3,2,17) 109.4368 calculate D2E/DX2 analytically ! ! A11 A(3,2,18) 109.9192 calculate D2E/DX2 analytically ! ! A12 A(17,2,18) 106.4824 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.6826 calculate D2E/DX2 analytically ! ! A14 A(2,3,15) 109.5225 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 110.4775 calculate D2E/DX2 analytically ! ! A16 A(4,3,15) 108.6483 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 108.9004 calculate D2E/DX2 analytically ! ! A18 A(15,3,16) 106.398 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 109.523 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 106.8805 calculate D2E/DX2 analytically ! ! A21 A(3,4,11) 112.8008 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 105.4199 calculate D2E/DX2 analytically ! ! A23 A(5,4,11) 112.6959 calculate D2E/DX2 analytically ! ! A24 A(10,4,11) 109.0925 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 115.3905 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 122.6327 calculate D2E/DX2 analytically ! ! A27 A(6,5,9) 121.9723 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 111.5332 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 112.0397 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 109.0847 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 108.4367 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 107.743 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 107.8463 calculate D2E/DX2 analytically ! ! A34 A(4,11,12) 110.3731 calculate D2E/DX2 analytically ! ! A35 A(4,11,13) 110.9284 calculate D2E/DX2 analytically ! ! A36 A(4,11,14) 111.3148 calculate D2E/DX2 analytically ! ! A37 A(12,11,13) 108.303 calculate D2E/DX2 analytically ! ! A38 A(12,11,14) 108.5377 calculate D2E/DX2 analytically ! ! A39 A(13,11,14) 107.2658 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.059 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) 66.0836 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) -177.2099 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) 65.4838 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,17) -173.3736 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,18) -56.6672 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) -177.3921 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,17) -56.2495 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,18) 60.4569 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 52.213 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 173.9841 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -66.6806 calculate D2E/DX2 analytically ! ! D13 D(19,1,6,5) -68.5735 calculate D2E/DX2 analytically ! ! D14 D(19,1,6,7) 53.1976 calculate D2E/DX2 analytically ! ! D15 D(19,1,6,8) 172.5329 calculate D2E/DX2 analytically ! ! D16 D(20,1,6,5) 175.1642 calculate D2E/DX2 analytically ! ! D17 D(20,1,6,7) -63.0647 calculate D2E/DX2 analytically ! ! D18 D(20,1,6,8) 56.2706 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 56.2379 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -64.8191 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) 178.3 calculate D2E/DX2 analytically ! ! D22 D(17,2,3,4) -64.9236 calculate D2E/DX2 analytically ! ! D23 D(17,2,3,15) 174.0193 calculate D2E/DX2 analytically ! ! D24 D(17,2,3,16) 57.1384 calculate D2E/DX2 analytically ! ! D25 D(18,2,3,4) 178.4682 calculate D2E/DX2 analytically ! ! D26 D(18,2,3,15) 57.4111 calculate D2E/DX2 analytically ! ! D27 D(18,2,3,16) -59.4698 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -52.7605 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,10) 60.9682 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,11) -179.1401 calculate D2E/DX2 analytically ! ! D31 D(15,3,4,5) 68.7939 calculate D2E/DX2 analytically ! ! D32 D(15,3,4,10) -177.4773 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,11) -57.5857 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,5) -175.7083 calculate D2E/DX2 analytically ! ! D35 D(16,3,4,10) -61.9795 calculate D2E/DX2 analytically ! ! D36 D(16,3,4,11) 57.9122 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 51.242 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -127.998 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,6) -63.428 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,9) 117.332 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,6) 177.6812 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,9) -1.5588 calculate D2E/DX2 analytically ! ! D43 D(3,4,11,12) -58.3727 calculate D2E/DX2 analytically ! ! D44 D(3,4,11,13) 61.6723 calculate D2E/DX2 analytically ! ! D45 D(3,4,11,14) -178.9662 calculate D2E/DX2 analytically ! ! D46 D(5,4,11,12) 176.964 calculate D2E/DX2 analytically ! ! D47 D(5,4,11,13) -62.9911 calculate D2E/DX2 analytically ! ! D48 D(5,4,11,14) 56.3705 calculate D2E/DX2 analytically ! ! D49 D(10,4,11,12) 60.2366 calculate D2E/DX2 analytically ! ! D50 D(10,4,11,13) -179.7185 calculate D2E/DX2 analytically ! ! D51 D(10,4,11,14) -60.3569 calculate D2E/DX2 analytically ! ! D52 D(4,5,6,1) -51.7995 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,7) -175.6321 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,8) 67.8904 calculate D2E/DX2 analytically ! ! D55 D(9,5,6,1) 127.446 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,7) 3.6134 calculate D2E/DX2 analytically ! ! D57 D(9,5,6,8) -112.8641 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 -0.018259 0.014501 0.004080 2 6 0 -0.003559 -0.019354 1.534457 3 6 0 1.427530 -0.009350 2.078577 4 6 0 2.248257 1.201266 1.575895 5 6 0 2.178008 1.268032 0.051556 6 6 0 0.779150 1.214582 -0.539129 7 1 0 0.864407 1.191011 -1.625935 8 1 0 0.263577 2.142818 -0.262309 9 8 0 3.166229 1.343990 -0.645345 10 1 0 1.733950 2.105992 1.932301 11 6 0 3.680548 1.202683 2.099551 12 1 0 3.686085 1.208364 3.192171 13 1 0 4.221395 0.317569 1.758499 14 1 0 4.231070 2.074679 1.745582 15 1 0 1.940662 -0.930366 1.777063 16 1 0 1.421012 -0.003401 3.172297 17 1 0 -0.548353 0.848789 1.924514 18 1 0 -0.533134 -0.905698 1.895117 19 1 0 0.421521 -0.910639 -0.384431 20 1 0 -1.043801 0.053567 -0.372402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530822 0.000000 3 C 2.528717 1.531072 0.000000 4 C 3.002683 2.561700 1.546569 0.000000 5 C 2.529265 2.935233 2.510724 1.527416 0.000000 6 C 1.539848 2.536728 2.961552 2.575224 1.519398 7 H 2.195502 3.493770 3.934639 3.488103 2.132008 8 H 2.163361 2.823955 3.386202 2.864345 2.128100 9 O 3.511447 4.081396 3.503478 2.407685 1.211619 10 H 3.341049 2.773862 2.142420 1.100031 2.106316 11 C 4.414062 3.922416 2.558428 1.525016 2.540901 12 H 5.031043 4.227147 2.797139 2.163272 3.484439 13 H 4.598316 4.244284 2.831079 2.169686 2.827095 14 H 5.033286 4.728809 3.509117 2.173291 2.781271 15 H 2.805996 2.160740 1.096579 2.163085 2.804757 16 H 3.479859 2.170755 1.093756 2.164268 3.453782 17 H 2.159884 1.096639 2.159688 2.840212 3.334183 18 H 2.165151 1.093677 2.163631 3.503903 3.933714 19 H 1.095551 2.158058 2.809053 3.411741 2.832302 20 H 1.093161 2.173369 3.481197 3.993836 3.469110 6 7 8 9 10 6 C 0.000000 7 H 1.090400 0.000000 8 H 1.097301 1.768165 0.000000 9 O 2.392942 2.506659 3.034836 0.000000 10 H 2.795393 3.775492 2.641906 3.045707 0.000000 11 C 3.921847 4.670121 4.258865 2.796238 2.152483 12 H 4.730000 5.583575 4.951787 3.874942 2.490750 13 H 4.234711 4.846305 4.804116 2.818756 3.068558 14 H 4.227934 4.845866 4.447165 2.717412 2.504288 15 H 3.363727 4.151983 4.051681 3.541578 3.047343 16 H 3.958554 4.975888 4.212177 4.408587 2.466791 17 H 2.822340 3.836495 2.667571 4.543954 2.605672 18 H 3.484713 4.329794 3.818728 5.019992 3.769791 19 H 2.160646 2.480809 3.059977 3.561579 4.023652 20 H 2.167696 2.550762 2.467049 4.411807 4.152109 11 12 13 14 15 11 C 0.000000 12 H 1.092649 0.000000 13 H 1.091906 1.770731 0.000000 14 H 1.090296 1.772041 1.757185 0.000000 15 H 2.771480 3.102128 2.599890 3.778526 0.000000 16 H 2.776856 2.568915 3.153410 3.774965 1.753847 17 H 4.247291 4.434717 4.802110 4.937379 3.063060 18 H 4.716161 4.894222 4.911272 5.621623 2.476734 19 H 4.610591 5.285794 4.532073 5.287886 2.642013 20 H 5.454401 6.034199 5.686188 6.032829 3.807276 16 17 18 19 20 16 H 0.000000 17 H 2.482255 0.000000 18 H 2.502801 1.754799 0.000000 19 H 3.804257 3.060632 2.471381 0.000000 20 H 4.317805 2.480659 2.514480 1.754140 0.000000 Stoichiometry C7H12O Framework group C1[X(C7H12O)] Deg. of freedom 54 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 -1.976636 0.293909 -0.281856 2 6 0 -1.616330 -1.149778 0.077814 3 6 0 -0.161468 -1.466649 -0.278766 4 6 0 0.841131 -0.497047 0.389472 5 6 0 0.440583 0.944187 0.080594 6 6 0 -1.008207 1.295021 0.374689 7 1 0 -1.189629 2.317658 0.042619 8 1 0 -1.145113 1.265566 1.463017 9 8 0 1.215695 1.753196 -0.380629 10 1 0 0.716961 -0.608508 1.476774 11 6 0 2.289784 -0.797334 0.019462 12 1 0 2.551309 -1.819120 0.304841 13 1 0 2.447936 -0.690437 -1.055629 14 1 0 2.976209 -0.111938 0.517256 15 1 0 -0.030432 -1.412045 -1.366117 16 1 0 0.089232 -2.490980 0.011403 17 1 0 -1.771758 -1.308600 1.151702 18 1 0 -2.286065 -1.843280 -0.438558 19 1 0 -1.935023 0.419007 -1.369445 20 1 0 -3.002338 0.523250 0.018713 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8644020 1.9912399 1.2883279 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A symmetry. There are 288 symmetry adapted basis functions of A symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 390.7054828886 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 288 RedAO= T EigKep= 1.53D-05 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199218/Gau-1654219.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) = -349.314620528 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 288 NBasis= 288 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 288 NOA= 31 NOB= 31 NVA= 257 NVB= 257 **** Warning!!: The largest alpha MO coefficient is 0.60794441D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.26D-14 1.59D-09 XBig12= 5.86D+01 1.82D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.26D-14 1.59D-09 XBig12= 8.67D+00 7.85D-01. 60 vectors produced by pass 2 Test12= 1.26D-14 1.59D-09 XBig12= 1.26D-01 3.68D-02. 60 vectors produced by pass 3 Test12= 1.26D-14 1.59D-09 XBig12= 4.21D-04 1.93D-03. 60 vectors produced by pass 4 Test12= 1.26D-14 1.59D-09 XBig12= 6.94D-07 1.04D-04. 34 vectors produced by pass 5 Test12= 1.26D-14 1.59D-09 XBig12= 8.41D-10 4.47D-06. 5 vectors produced by pass 6 Test12= 1.26D-14 1.59D-09 XBig12= 8.98D-13 1.34D-07. 2 vectors produced by pass 7 Test12= 1.26D-14 1.59D-09 XBig12= 7.96D-16 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 341 with 63 vectors. Isotropic polarizability for W= 0.000000 83.24 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11305 -10.25586 -10.18566 -10.18099 -10.17943 Alpha occ. eigenvalues -- -10.17800 -10.17726 -10.15857 -1.04613 -0.84298 Alpha occ. eigenvalues -- -0.78097 -0.73937 -0.68107 -0.61686 -0.59619 Alpha occ. eigenvalues -- -0.53386 -0.48035 -0.47528 -0.45502 -0.44734 Alpha occ. eigenvalues -- -0.43597 -0.41430 -0.39338 -0.38673 -0.38018 Alpha occ. eigenvalues -- -0.36315 -0.35118 -0.33842 -0.33629 -0.32628 Alpha occ. eigenvalues -- -0.24720 Alpha virt. eigenvalues -- -0.02977 0.00611 0.01147 0.01539 0.02232 Alpha virt. eigenvalues -- 0.04086 0.04536 0.04867 0.05638 0.06240 Alpha virt. eigenvalues -- 0.07165 0.07855 0.08581 0.08903 0.09377 Alpha virt. eigenvalues -- 0.09893 0.10361 0.11832 0.13132 0.13213 Alpha virt. eigenvalues -- 0.13436 0.14320 0.15113 0.16078 0.16660 Alpha virt. eigenvalues -- 0.17076 0.17120 0.18004 0.18662 0.19289 Alpha virt. eigenvalues -- 0.19529 0.19919 0.21872 0.22214 0.22465 Alpha virt. eigenvalues -- 0.23106 0.23474 0.24924 0.25982 0.26639 Alpha virt. eigenvalues -- 0.27059 0.27742 0.28554 0.29009 0.29617 Alpha virt. eigenvalues -- 0.31010 0.31811 0.32888 0.33345 0.34645 Alpha virt. eigenvalues -- 0.35218 0.38233 0.39683 0.40411 0.42282 Alpha virt. eigenvalues -- 0.43285 0.44768 0.46744 0.48281 0.49893 Alpha virt. eigenvalues -- 0.50303 0.51116 0.53983 0.54048 0.55446 Alpha virt. eigenvalues -- 0.56113 0.56408 0.57717 0.59694 0.60553 Alpha virt. eigenvalues -- 0.61485 0.61676 0.63931 0.64411 0.64815 Alpha virt. eigenvalues -- 0.65892 0.66269 0.68231 0.68681 0.70261 Alpha virt. eigenvalues -- 0.71251 0.72563 0.72905 0.73448 0.73746 Alpha virt. eigenvalues -- 0.74936 0.76399 0.80407 0.81933 0.82903 Alpha virt. eigenvalues -- 0.85166 0.86714 0.88615 0.89557 0.90572 Alpha virt. eigenvalues -- 0.93369 0.95036 0.98958 1.00109 1.04239 Alpha virt. eigenvalues -- 1.05904 1.07868 1.09848 1.12899 1.13610 Alpha virt. eigenvalues -- 1.15513 1.17835 1.18464 1.21061 1.22290 Alpha virt. eigenvalues -- 1.23416 1.24747 1.25872 1.28139 1.28542 Alpha virt. eigenvalues -- 1.29809 1.30553 1.31890 1.32352 1.34580 Alpha virt. eigenvalues -- 1.36257 1.36941 1.37832 1.38094 1.40376 Alpha virt. eigenvalues -- 1.41323 1.46511 1.48217 1.50745 1.51092 Alpha virt. eigenvalues -- 1.56231 1.61609 1.70468 1.73173 1.73931 Alpha virt. eigenvalues -- 1.76224 1.76729 1.78626 1.81252 1.86235 Alpha virt. eigenvalues -- 1.86845 1.90916 1.93238 1.95746 1.98448 Alpha virt. eigenvalues -- 2.00961 2.03120 2.06818 2.09175 2.14343 Alpha virt. eigenvalues -- 2.18001 2.18314 2.21539 2.22688 2.25114 Alpha virt. eigenvalues -- 2.28081 2.28629 2.31472 2.31802 2.33482 Alpha virt. eigenvalues -- 2.34793 2.37441 2.39368 2.41406 2.44787 Alpha virt. eigenvalues -- 2.46858 2.47943 2.49368 2.53178 2.54878 Alpha virt. eigenvalues -- 2.57258 2.59272 2.62763 2.67277 2.70210 Alpha virt. eigenvalues -- 2.72875 2.73951 2.76780 2.81803 2.81849 Alpha virt. eigenvalues -- 2.83566 2.84508 2.85771 2.89009 2.91454 Alpha virt. eigenvalues -- 2.93352 2.96123 2.99416 3.04513 3.14857 Alpha virt. eigenvalues -- 3.21597 3.27066 3.28027 3.28339 3.30670 Alpha virt. eigenvalues -- 3.33468 3.34906 3.35366 3.39159 3.42027 Alpha virt. eigenvalues -- 3.43486 3.44320 3.47425 3.48417 3.49872 Alpha virt. eigenvalues -- 3.50424 3.54571 3.56303 3.57250 3.58155 Alpha virt. eigenvalues -- 3.59751 3.61421 3.63688 3.65196 3.66227 Alpha virt. eigenvalues -- 3.69060 3.70142 3.71731 3.73022 3.75816 Alpha virt. eigenvalues -- 3.76729 3.79356 3.85773 3.89878 3.92571 Alpha virt. eigenvalues -- 3.96127 4.07816 4.09592 4.21912 4.22383 Alpha virt. eigenvalues -- 4.23432 4.25539 4.27671 4.28656 4.29716 Alpha virt. eigenvalues -- 4.34870 4.43560 4.46073 4.51214 4.55459 Alpha virt. eigenvalues -- 4.59453 5.12103 5.38169 6.01757 6.84166 Alpha virt. eigenvalues -- 6.87179 7.08096 7.24464 7.26480 23.83000 Alpha virt. eigenvalues -- 23.94232 23.96797 24.00483 24.03606 24.04954 Alpha virt. eigenvalues -- 24.12720 50.04201 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.277699 0.011423 0.024392 0.002703 -0.063684 0.157781 2 C 0.011423 5.593971 -0.018696 0.020911 0.139455 -0.041308 3 C 0.024392 -0.018696 5.418733 0.117801 -0.018253 0.028789 4 C 0.002703 0.020911 0.117801 5.022555 0.185066 0.027350 5 C -0.063684 0.139455 -0.018253 0.185066 5.155876 0.045327 6 C 0.157781 -0.041308 0.028789 0.027350 0.045327 5.529473 7 H -0.030356 0.013195 -0.004252 -0.015874 -0.057850 0.462204 8 H -0.052602 -0.005963 0.007817 0.013254 -0.062004 0.427068 9 O -0.024162 0.008351 -0.047891 0.033152 0.415091 -0.063959 10 H 0.022717 -0.023426 -0.055157 0.424116 -0.058893 -0.012202 11 C 0.039531 -0.109827 0.007898 0.156663 -0.082829 -0.116727 12 H 0.000513 0.005662 -0.031338 -0.035109 0.029404 0.000077 13 H 0.001378 -0.008275 -0.008526 -0.044396 -0.019511 -0.000253 14 H 0.000053 -0.002285 0.024478 -0.030545 -0.020822 0.002254 15 H 0.002654 -0.054103 0.443035 -0.059122 -0.006793 0.007162 16 H 0.013109 -0.009458 0.405214 -0.047246 0.010900 -0.007391 17 H -0.052403 0.461881 -0.079266 0.004663 0.012217 -0.014939 18 H -0.033663 0.408325 -0.023898 -0.000271 -0.006581 0.015457 19 H 0.470770 -0.063070 -0.004043 0.010473 0.006674 -0.086999 20 H 0.394395 -0.029960 0.015154 -0.007628 0.003431 -0.017533 7 8 9 10 11 12 1 C -0.030356 -0.052602 -0.024162 0.022717 0.039531 0.000513 2 C 0.013195 -0.005963 0.008351 -0.023426 -0.109827 0.005662 3 C -0.004252 0.007817 -0.047891 -0.055157 0.007898 -0.031338 4 C -0.015874 0.013254 0.033152 0.424116 0.156663 -0.035109 5 C -0.057850 -0.062004 0.415091 -0.058893 -0.082829 0.029404 6 C 0.462204 0.427068 -0.063959 -0.012202 -0.116727 0.000077 7 H 0.547486 -0.034229 0.001148 0.000126 -0.003669 0.000018 8 H -0.034229 0.580016 0.001447 -0.002566 0.005586 -0.000003 9 O 0.001148 0.001447 8.170890 -0.001861 -0.036421 0.000485 10 H 0.000126 -0.002566 -0.001861 0.621471 0.005245 -0.007356 11 C -0.003669 0.005586 -0.036421 0.005245 5.415543 0.397380 12 H 0.000018 -0.000003 0.000485 -0.007356 0.397380 0.582827 13 H 0.000025 -0.000034 -0.003711 0.007470 0.455178 -0.033241 14 H -0.000012 0.000024 -0.002373 -0.006187 0.410469 -0.028110 15 H -0.000025 -0.000374 0.000052 0.007786 0.005952 0.000149 16 H 0.000115 0.000020 -0.000812 -0.008693 -0.014250 0.004487 17 H 0.000000 0.000670 -0.000476 0.000635 0.005631 0.000037 18 H -0.000284 -0.000119 0.000135 0.000069 -0.001891 -0.000038 19 H -0.005308 0.007675 0.001146 -0.000497 0.005927 0.000004 20 H -0.004577 -0.008931 -0.000767 -0.000076 -0.001253 -0.000001 13 14 15 16 17 18 1 C 0.001378 0.000053 0.002654 0.013109 -0.052403 -0.033663 2 C -0.008275 -0.002285 -0.054103 -0.009458 0.461881 0.408325 3 C -0.008526 0.024478 0.443035 0.405214 -0.079266 -0.023898 4 C -0.044396 -0.030545 -0.059122 -0.047246 0.004663 -0.000271 5 C -0.019511 -0.020822 -0.006793 0.010900 0.012217 -0.006581 6 C -0.000253 0.002254 0.007162 -0.007391 -0.014939 0.015457 7 H 0.000025 -0.000012 -0.000025 0.000115 0.000000 -0.000284 8 H -0.000034 0.000024 -0.000374 0.000020 0.000670 -0.000119 9 O -0.003711 -0.002373 0.000052 -0.000812 -0.000476 0.000135 10 H 0.007470 -0.006187 0.007786 -0.008693 0.000635 0.000069 11 C 0.455178 0.410469 0.005952 -0.014250 0.005631 -0.001891 12 H -0.033241 -0.028110 0.000149 0.004487 0.000037 -0.000038 13 H 0.542605 -0.027111 0.003386 -0.000234 -0.000002 0.000027 14 H -0.027111 0.542389 -0.000366 -0.000164 -0.000006 0.000017 15 H 0.003386 -0.000366 0.578075 -0.038578 0.007385 -0.006904 16 H -0.000234 -0.000164 -0.038578 0.599130 -0.006555 -0.004918 17 H -0.000002 -0.000006 0.007385 -0.006555 0.594617 -0.039531 18 H 0.000027 0.000017 -0.006904 -0.004918 -0.039531 0.595070 19 H -0.000071 0.000005 0.000386 0.000023 0.007482 -0.007177 20 H -0.000003 -0.000003 -0.000084 -0.000469 -0.006769 -0.004255 19 20 1 C 0.470770 0.394395 2 C -0.063070 -0.029960 3 C -0.004043 0.015154 4 C 0.010473 -0.007628 5 C 0.006674 0.003431 6 C -0.086999 -0.017533 7 H -0.005308 -0.004577 8 H 0.007675 -0.008931 9 O 0.001146 -0.000767 10 H -0.000497 -0.000076 11 C 0.005927 -0.001253 12 H 0.000004 -0.000001 13 H -0.000071 -0.000003 14 H 0.000005 -0.000003 15 H 0.000386 -0.000084 16 H 0.000023 -0.000469 17 H 0.007482 -0.006769 18 H -0.007177 -0.004255 19 H 0.583113 -0.038365 20 H -0.038365 0.600171 Mulliken charges: 1 1 C -0.162249 2 C -0.296803 3 C -0.201991 4 C 0.221481 5 C 0.393777 6 C -0.341632 7 H 0.132118 8 H 0.123248 9 O -0.449465 10 H 0.087280 11 C -0.544137 12 H 0.114153 13 H 0.135299 14 H 0.138294 15 H 0.110327 16 H 0.105770 17 H 0.104730 18 H 0.110429 19 H 0.111850 20 H 0.107522 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057123 2 C -0.081644 3 C 0.014106 4 C 0.308760 5 C 0.393777 6 C -0.086267 9 O -0.449465 11 C -0.156391 APT charges: 1 1 C 0.128637 2 C 0.092792 3 C 0.110362 4 C -0.036995 5 C 0.731469 6 C -0.069267 7 H -0.017738 8 H -0.006866 9 O -0.676803 10 H -0.034685 11 C 0.057062 12 H -0.021094 13 H -0.007244 14 H -0.007263 15 H -0.033727 16 H -0.042570 17 H -0.043119 18 H -0.043973 19 H -0.035751 20 H -0.043229 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.049656 2 C 0.005700 3 C 0.034066 4 C -0.071679 5 C 0.731469 6 C -0.093870 9 O -0.676803 11 C 0.021462 Electronic spatial extent (au): = 996.0207 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1104 Y= -2.2250 Z= 1.0472 Tot= 3.2406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.0063 YY= -54.9261 ZZ= -49.5162 XY= -4.3743 XZ= 1.3277 YZ= 1.7383 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1433 YY= -2.7766 ZZ= 2.6333 XY= -4.3743 XZ= 1.3277 YZ= 1.7383 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1928 YYY= -5.2162 ZZZ= -0.5306 XYY= -7.8378 XXY= -2.1458 XXZ= 1.6914 XZZ= 0.5953 YZZ= 1.6197 YYZ= 3.2814 XYZ= 1.5728 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -746.1119 YYYY= -507.8223 ZZZZ= -120.0160 XXXY= 2.3478 XXXZ= 1.9277 YYYX= -12.2090 YYYZ= 1.3030 ZZZX= -2.4585 ZZZY= -0.9148 XXYY= -214.8399 XXZZ= -144.1867 YYZZ= -104.6882 XXYZ= 3.8790 YYXZ= 6.0830 ZZXY= 1.9039 N-N= 3.907054828886D+02 E-N=-1.593832537247D+03 KE= 3.477526937667D+02 Exact polarizability: 93.070 0.725 86.679 -1.766 -1.093 69.961 Approx polarizability: 119.710 6.591 120.349 -4.857 -4.685 110.884 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 --- -0.0010 -0.0001 0.0010 2.3887 10.7273 16.0424 Low frequencies --- 84.6930 149.9000 196.7579 Diagonal vibrational polarizability: 4.3332512 4.4548032 11.1181151 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 -- 84.6886 149.8982 196.7578 Red. masses -- 3.9969 2.2494 1.0419 Frc consts -- 0.0169 0.0298 0.0238 IR Inten -- 2.7869 0.6045 0.0867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.09 0.09 0.05 -0.14 0.00 -0.00 -0.01 2 6 -0.02 -0.01 0.13 -0.03 0.04 -0.06 0.00 0.00 0.02 3 6 -0.04 -0.06 0.11 0.01 -0.05 0.16 -0.00 -0.00 0.01 4 6 0.01 0.00 -0.06 0.03 0.00 0.06 -0.00 -0.00 0.01 5 6 0.01 0.02 -0.00 -0.01 -0.01 0.06 -0.00 -0.01 0.01 6 6 -0.03 0.02 -0.20 -0.00 -0.03 0.12 -0.00 0.01 -0.02 7 1 -0.01 -0.03 -0.34 0.01 0.02 0.29 0.01 0.00 -0.05 8 1 -0.10 0.18 -0.20 -0.08 -0.25 0.11 -0.02 0.04 -0.02 9 8 0.10 0.10 0.29 -0.07 -0.02 -0.05 0.00 -0.02 -0.01 10 1 0.14 0.05 -0.03 0.15 0.02 0.07 0.00 -0.02 0.01 11 6 -0.03 -0.01 -0.20 -0.01 0.02 -0.12 0.00 0.03 -0.01 12 1 0.01 0.01 -0.19 0.04 0.02 -0.17 -0.14 -0.16 -0.53 13 1 -0.16 -0.06 -0.23 -0.15 0.05 -0.13 0.11 0.60 0.07 14 1 0.02 0.02 -0.31 0.04 0.02 -0.19 0.04 -0.32 0.43 15 1 -0.09 -0.20 0.10 0.11 -0.24 0.16 -0.01 -0.01 0.01 16 1 -0.03 -0.03 0.22 -0.06 -0.02 0.34 -0.00 -0.00 0.02 17 1 0.02 0.16 0.16 -0.21 0.08 -0.08 0.02 0.03 0.03 18 1 -0.04 -0.09 0.26 0.02 0.05 -0.15 -0.00 -0.01 0.05 19 1 0.03 -0.23 -0.11 0.35 0.08 -0.13 0.01 -0.03 -0.01 20 1 -0.02 -0.02 -0.16 0.03 0.09 -0.37 -0.00 0.00 -0.02 4 5 6 A A A Frequencies -- 279.2582 305.6003 323.9012 Red. masses -- 2.9722 1.7616 2.3928 Frc consts -- 0.1366 0.0969 0.1479 IR Inten -- 3.9783 0.2231 0.4266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 0.07 -0.01 -0.10 -0.03 -0.03 -0.01 2 6 -0.02 0.03 -0.00 0.05 0.06 0.14 0.06 -0.01 -0.03 3 6 -0.02 -0.02 -0.03 -0.02 0.04 -0.10 0.08 0.15 0.01 4 6 -0.03 -0.08 0.06 -0.00 -0.04 -0.03 0.04 0.03 0.19 5 6 -0.02 -0.10 0.07 -0.02 -0.02 0.05 -0.00 0.01 0.12 6 6 0.00 0.05 -0.04 -0.03 -0.01 0.03 -0.05 0.03 -0.06 7 1 0.10 0.02 -0.16 0.01 0.01 0.08 0.00 -0.02 -0.25 8 1 -0.06 0.18 -0.04 -0.12 -0.10 0.02 -0.17 0.22 -0.07 9 8 0.07 -0.22 0.01 -0.06 -0.02 -0.01 -0.03 -0.06 -0.03 10 1 0.01 -0.18 0.05 -0.04 -0.13 -0.04 0.10 -0.06 0.18 11 6 0.02 0.26 -0.04 0.01 -0.02 0.02 -0.05 -0.10 -0.09 12 1 0.37 0.37 -0.00 0.02 -0.00 0.08 -0.13 -0.14 -0.15 13 1 -0.12 0.26 -0.06 0.06 -0.06 0.03 -0.32 -0.15 -0.13 14 1 -0.16 0.53 -0.17 -0.02 0.02 0.02 0.17 -0.19 -0.27 15 1 -0.02 0.07 -0.02 -0.17 0.23 -0.11 0.13 0.43 0.02 16 1 -0.07 -0.06 -0.12 0.02 -0.00 -0.30 0.13 0.10 -0.24 17 1 0.00 0.02 -0.00 0.28 0.31 0.22 0.02 -0.07 -0.04 18 1 -0.05 0.05 0.01 -0.07 -0.05 0.44 0.15 -0.04 -0.10 19 1 -0.06 0.03 0.01 0.32 -0.13 -0.11 -0.08 -0.04 -0.01 20 1 -0.01 0.04 0.04 0.01 0.04 -0.35 -0.03 -0.08 0.03 7 8 9 A A A Frequencies -- 393.9936 428.7032 501.5138 Red. masses -- 3.8369 2.8691 2.1386 Frc consts -- 0.3509 0.3107 0.3169 IR Inten -- 3.4168 0.7702 2.8857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.10 -0.05 0.07 0.08 0.06 -0.10 0.03 -0.05 2 6 -0.06 0.16 -0.01 0.15 0.05 -0.04 0.14 0.09 -0.02 3 6 -0.00 0.06 0.05 0.09 -0.16 -0.04 0.10 0.00 0.00 4 6 0.19 -0.07 0.00 -0.02 -0.08 -0.06 -0.04 0.06 -0.02 5 6 -0.00 -0.12 -0.00 -0.10 -0.02 0.06 -0.05 0.00 -0.07 6 6 -0.04 -0.09 -0.07 -0.05 0.19 -0.00 -0.08 -0.03 0.03 7 1 0.14 -0.04 0.00 0.10 0.11 -0.34 -0.16 0.07 0.38 8 1 -0.07 -0.13 -0.08 -0.16 0.53 -0.01 0.02 -0.39 0.04 9 8 -0.12 0.01 0.04 -0.14 -0.01 0.02 0.10 -0.09 0.03 10 1 0.26 -0.08 0.01 -0.04 -0.13 -0.06 -0.07 0.10 -0.02 11 6 0.26 -0.05 0.01 0.01 -0.06 -0.00 -0.08 -0.00 -0.00 12 1 0.29 -0.04 0.03 -0.03 -0.06 0.04 -0.18 -0.03 0.00 13 1 0.33 -0.04 0.02 0.05 -0.10 -0.00 -0.10 -0.04 -0.01 14 1 0.20 -0.03 0.06 0.00 -0.07 0.01 -0.00 -0.06 -0.03 15 1 0.02 -0.01 0.05 0.17 -0.39 -0.03 0.20 -0.17 0.01 16 1 -0.19 0.02 0.08 -0.01 -0.12 0.21 0.05 0.05 0.20 17 1 -0.05 0.25 0.00 0.21 0.04 -0.03 0.31 0.29 0.04 18 1 0.01 0.03 0.07 0.03 0.12 0.02 0.09 -0.06 0.24 19 1 -0.42 0.15 -0.05 0.01 0.14 0.06 -0.28 0.12 -0.04 20 1 -0.15 0.08 0.19 0.04 -0.08 0.09 -0.07 -0.14 0.16 10 11 12 A A A Frequencies -- 573.2124 664.5174 723.5646 Red. masses -- 3.0873 3.1342 2.4219 Frc consts -- 0.5977 0.8154 0.7471 IR Inten -- 2.5990 1.1982 5.6171 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.01 -0.09 -0.04 -0.07 0.01 -0.05 -0.01 2 6 0.06 0.06 -0.02 -0.04 -0.04 -0.04 -0.01 0.02 -0.03 3 6 0.01 -0.04 -0.02 -0.06 -0.13 -0.08 -0.02 0.10 -0.02 4 6 -0.05 -0.09 0.14 0.01 -0.07 0.08 -0.01 0.14 -0.13 5 6 0.04 -0.08 -0.05 0.14 0.18 0.20 0.06 -0.05 0.18 6 6 0.20 -0.12 -0.11 -0.04 0.03 0.02 0.10 -0.12 0.00 7 1 0.27 -0.07 0.03 -0.14 0.03 0.06 0.26 -0.20 -0.31 8 1 0.28 -0.23 -0.10 -0.26 -0.05 -0.01 -0.17 0.19 -0.03 9 8 -0.13 0.13 0.02 0.08 0.10 -0.12 -0.05 -0.06 -0.01 10 1 -0.14 -0.03 0.13 -0.04 -0.31 0.05 -0.01 -0.03 -0.15 11 6 -0.15 0.04 0.03 0.02 -0.01 0.01 -0.07 0.04 -0.01 12 1 0.06 0.05 -0.13 0.18 0.01 -0.06 -0.29 0.03 0.16 13 1 -0.40 0.16 -0.00 -0.09 0.05 -0.01 0.16 -0.09 0.02 14 1 -0.15 0.11 -0.09 0.00 0.06 -0.06 -0.07 -0.03 0.09 15 1 0.12 0.05 -0.00 0.04 -0.29 -0.07 0.02 -0.33 -0.03 16 1 -0.05 -0.07 -0.07 -0.11 -0.09 0.11 0.03 0.25 0.43 17 1 0.19 0.19 0.02 0.22 0.24 0.04 0.10 0.11 0.00 18 1 -0.04 0.03 0.16 -0.20 -0.15 0.32 0.01 -0.09 0.09 19 1 -0.24 0.09 -0.01 -0.34 0.05 -0.06 -0.10 0.01 -0.01 20 1 0.16 0.08 0.31 -0.02 -0.08 0.21 0.07 0.05 0.14 13 14 15 A A A Frequencies -- 827.0139 839.2922 866.1391 Red. masses -- 1.5063 2.3272 2.5860 Frc consts -- 0.6070 0.9659 1.1430 IR Inten -- 6.0317 0.2214 4.4952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.06 -0.04 0.08 -0.04 0.19 -0.08 0.09 2 6 -0.03 0.03 -0.04 -0.13 -0.15 -0.00 -0.01 0.11 -0.06 3 6 0.01 0.03 -0.06 0.05 -0.11 -0.07 -0.12 -0.01 -0.07 4 6 0.02 -0.00 0.05 0.02 0.15 0.06 -0.01 0.09 0.09 5 6 0.05 -0.05 -0.08 -0.06 -0.02 -0.01 -0.09 0.05 -0.02 6 6 -0.04 -0.06 0.07 0.09 0.06 0.00 -0.05 -0.08 -0.07 7 1 0.02 -0.16 -0.26 0.20 0.10 0.08 -0.39 -0.14 -0.06 8 1 0.10 0.36 0.10 0.13 -0.01 0.01 0.03 -0.14 -0.06 9 8 0.03 0.03 0.00 -0.03 -0.04 0.03 0.00 -0.04 0.02 10 1 -0.15 0.08 0.04 -0.02 0.18 0.05 -0.09 0.05 0.07 11 6 -0.00 -0.00 0.03 0.07 0.04 0.01 0.12 0.01 0.00 12 1 0.11 -0.01 -0.12 -0.26 -0.05 -0.01 -0.03 -0.05 -0.07 13 1 -0.24 0.07 -0.00 -0.08 -0.12 -0.03 -0.08 -0.07 -0.04 14 1 0.06 0.03 -0.11 0.39 -0.19 -0.13 0.38 -0.13 -0.15 15 1 0.21 -0.19 -0.04 0.11 0.00 -0.05 -0.01 -0.15 -0.06 16 1 -0.12 0.07 0.20 0.28 -0.07 -0.11 -0.28 0.00 0.11 17 1 0.23 0.05 0.00 0.12 0.10 0.07 0.11 0.12 -0.04 18 1 -0.07 -0.07 0.14 -0.32 -0.20 0.31 -0.27 0.29 0.03 19 1 0.39 0.02 0.08 -0.04 0.13 -0.03 0.00 -0.02 0.08 20 1 -0.20 0.03 -0.39 0.01 0.25 -0.00 0.23 -0.11 0.25 16 17 18 A A A Frequencies -- 903.4102 942.7223 976.7978 Red. masses -- 1.3990 2.3275 1.4041 Frc consts -- 0.6727 1.2187 0.7893 IR Inten -- 2.0703 0.4506 6.8572 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.04 0.01 -0.08 -0.03 0.02 0.03 0.07 2 6 0.00 -0.01 -0.09 0.01 -0.10 -0.06 -0.07 -0.01 -0.04 3 6 -0.04 -0.02 0.08 -0.09 0.17 0.02 0.06 0.02 0.00 4 6 -0.01 -0.00 -0.01 -0.08 -0.03 0.03 0.01 -0.04 0.03 5 6 -0.00 -0.01 -0.05 -0.06 0.00 -0.03 -0.04 0.05 0.01 6 6 -0.01 -0.01 0.10 0.10 0.15 0.01 -0.02 -0.03 -0.06 7 1 -0.01 -0.12 -0.24 0.08 0.21 0.22 -0.25 -0.05 0.00 8 1 -0.06 0.31 0.09 0.29 -0.07 0.03 0.17 -0.08 -0.04 9 8 0.01 0.01 0.01 -0.04 -0.02 0.03 0.00 -0.00 -0.00 10 1 0.16 0.25 0.04 -0.12 -0.07 0.02 0.38 -0.16 0.06 11 6 -0.01 -0.01 -0.02 0.09 -0.07 -0.02 -0.05 -0.01 -0.06 12 1 0.02 0.02 0.05 0.38 -0.01 -0.08 -0.04 0.06 0.19 13 1 0.13 0.01 0.00 0.08 0.09 -0.01 0.38 -0.04 0.00 14 1 -0.11 0.03 0.08 -0.10 0.10 -0.01 -0.32 0.04 0.23 15 1 -0.04 0.32 0.10 0.10 -0.15 0.03 0.34 0.05 0.04 16 1 0.00 -0.10 -0.26 -0.16 0.25 0.35 0.04 0.02 0.03 17 1 0.04 0.40 -0.01 0.29 0.03 -0.00 0.20 0.04 0.01 18 1 -0.07 -0.17 0.22 0.07 -0.34 0.18 -0.21 -0.02 0.16 19 1 -0.12 0.33 -0.00 -0.05 -0.05 -0.03 0.17 0.02 0.07 20 1 0.07 -0.22 0.19 0.03 -0.10 0.03 0.03 0.25 -0.08 19 20 21 A A A Frequencies -- 999.2182 1065.2218 1075.5594 Red. masses -- 1.5882 1.4727 1.6660 Frc consts -- 0.9343 0.9845 1.1355 IR Inten -- 3.8031 5.9093 2.8032 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 -0.01 -0.04 0.07 0.00 -0.02 -0.13 -0.02 2 6 -0.07 -0.04 0.04 0.08 -0.04 0.00 -0.10 0.09 0.01 3 6 0.10 0.05 0.01 -0.03 -0.01 0.04 0.12 0.01 -0.00 4 6 -0.05 -0.01 -0.05 -0.06 -0.03 0.01 -0.00 -0.04 -0.02 5 6 -0.01 0.02 -0.01 -0.05 0.07 0.02 -0.04 0.03 0.00 6 6 -0.06 -0.06 -0.00 0.02 -0.08 -0.03 0.06 0.04 0.02 7 1 -0.17 -0.12 -0.12 -0.18 -0.15 -0.13 -0.08 0.00 -0.01 8 1 -0.26 0.01 -0.03 0.32 0.11 0.02 0.44 0.11 0.07 9 8 0.01 -0.01 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.00 10 1 -0.32 0.03 -0.07 -0.12 -0.33 -0.03 -0.12 -0.41 -0.08 11 6 0.03 -0.08 0.02 0.05 0.03 -0.01 -0.00 0.02 0.01 12 1 0.44 -0.03 -0.18 -0.13 -0.01 0.01 -0.07 -0.01 -0.02 13 1 -0.18 0.18 0.01 0.04 -0.10 -0.02 -0.07 -0.04 -0.00 14 1 -0.11 0.14 -0.10 0.19 -0.10 -0.03 0.08 -0.04 -0.03 15 1 0.03 -0.03 -0.00 -0.29 -0.02 0.00 -0.06 -0.04 -0.03 16 1 0.38 0.14 0.09 -0.07 -0.04 -0.04 0.28 0.06 0.01 17 1 -0.12 0.06 0.04 -0.05 0.05 -0.00 -0.42 0.37 0.00 18 1 -0.06 -0.04 0.04 0.38 -0.32 -0.02 -0.09 0.10 -0.01 19 1 -0.10 0.18 0.00 0.16 0.38 0.04 -0.01 0.02 0.00 20 1 0.17 0.27 0.20 -0.02 0.23 -0.07 -0.05 -0.31 -0.00 22 23 24 A A A Frequencies -- 1093.1794 1134.6467 1144.0423 Red. masses -- 2.4148 1.5948 1.9526 Frc consts -- 1.7003 1.2097 1.5057 IR Inten -- 6.1131 7.2818 12.4378 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.04 -0.02 0.00 -0.05 -0.05 -0.02 -0.05 0.02 2 6 -0.04 -0.09 0.01 -0.05 0.04 0.03 -0.02 0.03 -0.04 3 6 -0.03 0.09 -0.04 0.07 0.03 -0.00 0.02 -0.02 0.02 4 6 0.19 -0.08 0.01 -0.07 -0.10 0.00 0.14 0.01 -0.12 5 6 0.04 -0.09 -0.09 -0.05 0.03 -0.06 -0.08 0.09 0.06 6 6 -0.09 0.07 0.01 0.06 0.00 0.09 0.06 0.02 -0.02 7 1 -0.27 0.05 0.04 -0.01 -0.08 -0.12 -0.16 -0.01 0.01 8 1 -0.11 -0.02 0.01 -0.35 0.09 0.03 0.15 -0.02 -0.01 9 8 -0.00 0.02 0.01 0.02 0.02 -0.00 -0.02 -0.05 0.01 10 1 0.21 -0.39 -0.03 -0.06 -0.01 0.01 0.23 0.27 -0.07 11 6 -0.09 0.08 0.06 0.03 0.06 -0.01 -0.06 -0.04 0.11 12 1 -0.34 0.01 0.04 -0.24 -0.00 0.03 0.18 -0.05 -0.18 13 1 -0.25 -0.07 0.02 0.06 -0.15 -0.03 -0.43 0.18 0.07 14 1 0.10 -0.07 -0.01 0.20 -0.13 0.00 -0.06 0.13 -0.14 15 1 -0.20 -0.26 -0.07 0.32 0.05 0.03 -0.03 0.05 0.01 16 1 -0.07 0.15 0.21 -0.36 -0.08 -0.01 -0.39 -0.18 -0.17 17 1 -0.06 0.04 0.03 0.03 -0.13 0.02 0.05 0.05 -0.02 18 1 0.07 -0.24 0.06 0.16 -0.11 -0.04 0.15 -0.20 0.04 19 1 -0.11 0.23 -0.00 -0.19 -0.29 -0.08 0.05 -0.08 0.02 20 1 0.15 0.01 0.19 0.17 0.41 0.16 0.05 0.32 -0.01 25 26 27 A A A Frequencies -- 1165.1811 1239.2581 1264.9425 Red. masses -- 2.3840 1.5150 1.4071 Frc consts -- 1.9070 1.3708 1.3265 IR Inten -- 9.2152 13.5079 0.2574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.11 0.01 0.04 -0.01 0.02 0.04 -0.09 2 6 0.03 0.00 0.10 0.02 -0.04 -0.02 -0.01 -0.03 0.10 3 6 -0.02 -0.03 -0.13 -0.02 0.04 0.07 -0.01 0.03 -0.03 4 6 0.09 0.09 0.13 0.02 -0.04 -0.05 -0.04 -0.05 -0.05 5 6 -0.12 0.07 -0.07 -0.10 0.09 -0.03 0.03 0.01 0.06 6 6 0.04 -0.05 0.09 -0.01 -0.07 0.01 -0.03 -0.02 -0.00 7 1 0.20 -0.11 -0.18 0.57 0.02 -0.04 -0.18 -0.05 -0.03 8 1 0.10 0.23 0.10 -0.08 0.03 0.00 0.48 0.15 0.07 9 8 0.02 -0.02 0.02 0.04 0.01 -0.01 -0.01 -0.01 -0.01 10 1 0.25 -0.08 0.13 0.21 -0.41 -0.07 0.18 0.30 0.02 11 6 -0.05 -0.08 -0.04 0.00 0.01 0.06 0.01 0.02 0.03 12 1 0.25 0.04 0.10 -0.02 -0.04 -0.10 -0.04 -0.02 -0.06 13 1 0.20 0.13 0.02 -0.20 -0.02 0.02 -0.07 -0.04 0.00 14 1 -0.34 0.11 0.12 0.12 -0.00 -0.08 0.09 -0.02 -0.05 15 1 -0.17 -0.30 -0.16 0.03 0.09 0.08 0.43 0.04 0.02 16 1 -0.06 0.03 0.11 0.08 0.04 0.01 -0.16 0.01 0.05 17 1 -0.21 -0.16 0.04 0.25 -0.16 -0.01 0.02 -0.29 0.06 18 1 0.11 0.11 -0.16 -0.34 0.26 0.04 -0.08 0.16 -0.07 19 1 -0.19 0.07 -0.10 -0.02 -0.06 -0.02 -0.11 0.28 -0.07 20 1 0.08 0.06 0.14 -0.04 -0.18 -0.02 -0.01 -0.28 0.05 28 29 30 A A A Frequencies -- 1282.6611 1316.9255 1343.2231 Red. masses -- 1.2556 1.2866 1.3416 Frc consts -- 1.2171 1.3146 1.4261 IR Inten -- 0.4608 2.0031 5.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 0.05 -0.03 -0.02 0.03 -0.05 -0.02 -0.01 2 6 -0.04 -0.03 0.03 0.02 0.01 0.00 0.02 -0.03 0.02 3 6 0.06 0.02 -0.04 -0.02 0.02 -0.06 0.03 0.03 0.02 4 6 -0.00 -0.01 0.01 -0.08 -0.07 0.01 0.05 -0.01 0.00 5 6 -0.03 0.03 0.01 -0.02 0.02 -0.01 -0.03 0.02 -0.01 6 6 -0.05 -0.02 -0.05 0.06 0.00 -0.01 0.13 0.02 -0.01 7 1 0.52 0.13 0.10 -0.03 -0.02 -0.03 -0.34 -0.09 -0.09 8 1 -0.15 -0.13 -0.07 -0.29 -0.11 -0.06 -0.42 -0.16 -0.09 9 8 0.02 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.01 0.01 10 1 -0.12 0.16 0.01 0.66 0.31 0.13 -0.25 0.00 -0.03 11 6 -0.00 0.00 -0.02 0.02 0.02 0.04 -0.00 0.00 -0.02 12 1 -0.01 0.01 0.03 0.02 -0.03 -0.09 -0.05 0.01 0.04 13 1 0.06 -0.01 -0.01 -0.09 -0.06 0.01 0.01 -0.00 -0.01 14 1 -0.03 -0.01 0.03 0.13 -0.04 -0.04 -0.06 0.00 0.05 15 1 0.13 -0.07 -0.04 -0.12 -0.16 -0.08 -0.10 -0.00 0.01 16 1 -0.43 -0.09 -0.02 0.34 0.15 0.11 -0.18 -0.03 -0.00 17 1 -0.29 0.19 0.03 -0.14 0.15 -0.00 0.08 -0.20 0.01 18 1 0.14 -0.21 0.03 0.08 -0.02 -0.04 -0.28 0.26 0.03 19 1 0.15 0.30 0.10 0.12 0.13 0.05 0.15 0.48 0.05 20 1 -0.03 -0.26 -0.01 -0.05 -0.02 -0.05 -0.12 -0.21 -0.08 31 32 33 A A A Frequencies -- 1345.2572 1373.6020 1379.8169 Red. masses -- 1.3369 1.4242 1.4953 Frc consts -- 1.4255 1.5832 1.6773 IR Inten -- 4.8417 2.7073 1.5189 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.05 -0.11 -0.01 0.01 -0.13 -0.03 2 6 -0.02 0.03 0.04 0.11 -0.06 0.02 -0.08 0.10 0.01 3 6 -0.07 -0.06 -0.01 -0.05 0.01 -0.01 0.04 -0.03 0.02 4 6 -0.02 0.11 -0.03 0.01 0.01 -0.01 -0.03 0.02 0.01 5 6 0.01 -0.04 -0.03 0.02 -0.03 -0.00 0.02 -0.03 0.00 6 6 0.04 0.02 0.00 -0.05 0.03 -0.01 -0.06 0.03 -0.01 7 1 -0.11 -0.03 -0.05 0.14 0.09 0.08 0.26 0.10 0.03 8 1 -0.23 -0.11 -0.04 0.05 0.01 0.01 0.07 -0.08 0.00 9 8 0.00 0.01 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 10 1 0.19 -0.51 -0.08 -0.03 -0.06 -0.03 0.10 -0.05 0.01 11 6 -0.00 -0.03 0.03 0.00 0.00 0.01 0.00 -0.01 0.00 12 1 0.10 -0.02 -0.06 -0.02 -0.01 -0.01 0.02 -0.00 -0.00 13 1 -0.02 0.10 0.04 -0.00 0.00 0.00 -0.00 0.01 0.00 14 1 0.03 0.06 -0.12 0.02 0.01 -0.02 0.00 0.00 -0.01 15 1 0.56 0.21 0.08 0.27 0.09 0.04 -0.26 0.03 -0.01 16 1 0.03 -0.03 -0.02 -0.03 0.03 0.04 0.12 -0.01 0.01 17 1 -0.11 -0.04 0.02 -0.32 0.26 -0.00 0.44 -0.44 -0.00 18 1 0.26 -0.20 -0.01 -0.26 0.35 -0.03 0.13 -0.07 -0.02 19 1 0.08 0.14 0.03 0.10 0.29 0.04 0.06 0.54 0.05 20 1 -0.04 -0.16 -0.01 0.13 0.60 0.05 0.12 0.22 0.06 34 35 36 A A A Frequencies -- 1388.4065 1417.3190 1473.1999 Red. masses -- 1.6954 1.2265 1.0904 Frc consts -- 1.9255 1.4516 1.3943 IR Inten -- 4.2612 6.3676 8.4635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.01 2 6 -0.01 0.05 0.01 0.00 -0.01 -0.00 -0.02 -0.00 0.01 3 6 -0.13 -0.03 -0.01 0.02 0.01 0.01 0.00 -0.00 0.00 4 6 0.14 -0.10 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 5 6 -0.06 0.07 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 6 6 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.03 -0.06 -0.05 7 1 0.11 0.02 0.03 -0.02 0.00 0.01 -0.12 0.16 0.66 8 1 -0.02 -0.01 -0.02 0.00 0.01 0.00 -0.20 0.64 -0.04 9 8 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 10 1 -0.45 0.28 -0.02 -0.00 -0.02 -0.01 0.02 -0.04 -0.00 11 6 -0.04 0.03 -0.02 -0.13 0.03 0.03 0.00 -0.00 0.00 12 1 -0.00 0.06 0.05 0.54 0.12 -0.21 -0.01 -0.00 0.01 13 1 0.08 -0.10 -0.02 0.52 -0.17 0.09 0.01 0.03 0.01 14 1 0.03 -0.12 0.09 0.41 -0.30 -0.23 0.01 0.01 -0.03 15 1 0.37 0.07 0.05 -0.07 0.01 -0.00 0.00 -0.01 0.00 16 1 0.57 0.16 0.05 -0.08 -0.01 0.01 0.00 -0.01 -0.02 17 1 0.04 -0.08 -0.01 0.01 -0.00 -0.00 0.13 0.08 0.04 18 1 0.22 -0.15 -0.01 -0.05 0.03 0.01 0.05 0.04 -0.14 19 1 0.08 0.07 0.02 -0.01 0.00 -0.00 0.07 0.04 0.00 20 1 0.01 -0.01 0.04 -0.00 0.00 -0.01 0.02 -0.02 0.05 37 38 39 A A A Frequencies -- 1488.2154 1493.5552 1494.1079 Red. masses -- 1.0588 1.0795 1.0670 Frc consts -- 1.3817 1.4188 1.4034 IR Inten -- 3.6048 1.4238 13.4441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.00 -0.00 2 6 -0.01 -0.01 0.01 0.02 0.03 -0.02 0.04 0.04 -0.03 3 6 -0.01 0.03 0.03 -0.00 0.03 0.02 0.01 -0.02 -0.02 4 6 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.01 5 6 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 6 6 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 7 1 0.01 -0.01 -0.05 -0.00 0.01 0.03 -0.02 0.03 0.12 8 1 0.02 -0.06 0.00 0.02 0.04 0.00 -0.02 0.12 -0.01 9 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 0.04 -0.01 -0.01 -0.00 0.01 0.01 0.06 -0.01 -0.01 11 6 -0.01 -0.02 -0.03 0.00 -0.00 0.02 0.00 0.01 -0.03 12 1 0.12 0.18 0.55 -0.13 -0.09 -0.18 0.21 0.13 0.25 13 1 -0.14 0.45 0.01 0.17 -0.02 0.03 -0.26 0.02 -0.05 14 1 0.26 -0.28 -0.03 -0.05 0.18 -0.17 0.08 -0.27 0.25 15 1 0.10 -0.32 0.01 0.04 -0.32 -0.00 -0.07 0.25 -0.01 16 1 0.05 -0.06 -0.32 0.06 -0.05 -0.30 -0.05 0.05 0.24 17 1 0.10 0.08 0.03 -0.21 -0.27 -0.09 -0.34 -0.34 -0.12 18 1 0.02 0.06 -0.11 -0.11 -0.10 0.31 -0.15 -0.16 0.44 19 1 0.11 -0.01 -0.00 0.43 -0.11 -0.02 0.01 -0.03 -0.01 20 1 0.02 -0.01 0.10 0.10 -0.06 0.43 0.01 0.00 0.02 40 41 42 A A A Frequencies -- 1498.6801 1507.6327 1769.5018 Red. masses -- 1.0625 1.0912 11.2103 Frc consts -- 1.4060 1.4613 20.6809 IR Inten -- 8.4890 3.0427 207.9900 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.05 0.02 -0.03 -0.01 -0.01 0.00 2 6 -0.01 -0.01 0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 3 6 -0.00 0.01 0.01 0.02 -0.04 -0.03 -0.01 -0.02 -0.00 4 6 -0.01 0.04 -0.00 0.00 -0.01 -0.00 -0.03 -0.02 0.02 5 6 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.49 0.51 -0.29 6 6 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.04 -0.03 0.02 7 1 -0.01 -0.00 -0.03 0.00 -0.02 -0.08 0.27 0.03 -0.06 8 1 0.01 -0.03 0.00 0.03 -0.08 0.00 -0.13 -0.02 -0.01 9 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.32 -0.33 0.19 10 1 0.02 -0.07 -0.01 -0.01 0.02 -0.00 0.03 -0.17 -0.01 11 6 0.01 0.04 -0.01 -0.00 -0.01 -0.00 0.01 0.01 -0.00 12 1 0.30 0.05 -0.18 -0.02 0.02 0.09 -0.13 -0.01 0.04 13 1 -0.31 -0.49 -0.10 0.01 0.11 0.01 -0.01 0.05 -0.01 14 1 -0.14 -0.21 0.50 0.04 -0.01 -0.05 -0.00 0.05 -0.02 15 1 0.07 -0.17 0.01 -0.13 0.41 -0.01 0.03 0.05 0.00 16 1 -0.01 -0.06 -0.20 -0.08 0.08 0.41 0.02 -0.01 0.04 17 1 0.11 0.11 0.04 0.15 0.16 0.05 -0.00 -0.00 0.00 18 1 0.05 0.05 -0.15 0.05 0.06 -0.20 0.01 0.00 -0.01 19 1 0.18 -0.03 -0.00 0.48 -0.14 -0.02 0.05 0.04 0.01 20 1 0.04 -0.03 0.18 0.09 -0.09 0.47 -0.00 0.03 0.04 43 44 45 A A A Frequencies -- 2972.6187 3000.4688 3005.9670 Red. masses -- 1.0799 1.0711 1.0691 Frc consts -- 5.6224 5.6814 5.6914 IR Inten -- 8.3024 10.5562 10.2869 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 -0.00 0.03 2 6 -0.00 -0.00 0.00 0.02 0.02 -0.06 -0.01 -0.01 0.01 3 6 -0.00 -0.00 0.01 -0.01 0.00 0.04 0.00 -0.00 -0.01 4 6 0.01 0.01 -0.08 -0.00 -0.00 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.06 7 1 0.00 -0.02 0.01 -0.00 0.02 -0.01 -0.03 0.20 -0.08 8 1 0.02 0.00 -0.12 -0.02 -0.00 0.13 -0.12 -0.03 0.86 9 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.11 -0.11 0.96 0.01 0.01 -0.05 -0.02 -0.02 0.14 11 6 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.01 0.04 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 13 1 0.01 0.01 -0.05 -0.00 -0.00 0.03 0.00 0.00 -0.02 14 1 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 15 1 0.02 0.01 -0.18 0.06 0.03 -0.48 -0.01 -0.01 0.13 16 1 -0.00 0.01 0.00 0.02 -0.08 0.03 -0.01 0.05 -0.02 17 1 -0.00 0.00 -0.02 -0.11 -0.11 0.78 0.02 0.02 -0.15 18 1 0.01 0.01 0.01 -0.11 -0.11 -0.10 0.06 0.05 0.05 19 1 -0.00 -0.00 0.02 0.01 0.03 -0.25 0.02 0.04 -0.35 20 1 -0.00 0.00 0.00 0.02 -0.00 -0.00 -0.05 0.01 0.02 46 47 48 A A A Frequencies -- 3008.1331 3017.0388 3033.4944 Red. masses -- 1.0622 1.0616 1.0370 Frc consts -- 5.6629 5.6932 5.6223 IR Inten -- 28.1495 34.0972 27.6532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.02 -0.03 0.02 -0.05 -0.00 0.00 0.00 2 6 0.02 0.02 -0.02 0.02 0.02 -0.00 0.00 0.00 0.00 3 6 0.01 -0.03 -0.05 0.00 -0.01 -0.00 -0.00 0.00 -0.01 4 6 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 0.01 0.01 -0.01 -0.02 0.00 -0.00 -0.00 7 1 0.01 -0.04 0.02 -0.03 0.15 -0.06 -0.00 0.00 -0.00 8 1 0.02 0.01 -0.14 -0.04 -0.01 0.32 -0.00 -0.00 0.00 9 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 -0.01 -0.01 0.12 -0.01 -0.01 0.05 0.00 -0.00 0.01 11 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.02 -0.01 12 1 0.01 -0.03 0.01 0.00 -0.01 0.00 -0.15 0.64 -0.19 13 1 0.00 0.01 -0.05 0.00 0.00 -0.02 -0.07 -0.06 0.56 14 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.27 -0.29 -0.21 15 1 -0.08 -0.05 0.70 -0.01 -0.00 0.05 -0.01 -0.00 0.08 16 1 -0.10 0.40 -0.13 -0.03 0.10 -0.03 0.01 -0.03 0.01 17 1 -0.05 -0.05 0.38 -0.02 -0.02 0.15 -0.00 0.00 0.00 18 1 -0.15 -0.17 -0.13 -0.17 -0.18 -0.14 -0.03 -0.03 -0.02 19 1 0.01 0.02 -0.21 -0.04 -0.08 0.72 0.00 -0.00 -0.00 20 1 -0.03 0.01 0.02 0.44 -0.10 -0.15 0.00 -0.00 -0.00 49 50 51 A A A Frequencies -- 3050.2493 3053.1149 3059.5096 Red. masses -- 1.0954 1.0953 1.1023 Frc consts -- 6.0049 6.0154 6.0794 IR Inten -- 40.6243 47.3681 48.5879 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.01 -0.04 0.01 0.01 -0.06 0.01 0.06 2 6 -0.02 -0.02 -0.01 -0.04 -0.04 -0.05 0.01 0.01 0.03 3 6 0.01 -0.07 0.05 -0.00 0.01 -0.02 0.00 -0.02 0.02 4 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 7 1 -0.00 0.02 -0.01 -0.00 0.01 -0.00 0.01 -0.08 0.03 8 1 -0.00 -0.00 0.01 0.01 0.00 -0.04 0.02 0.00 -0.13 9 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 1 0.01 0.01 -0.08 -0.00 -0.00 0.04 0.00 0.00 -0.04 11 6 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 -0.01 0.01 -0.00 -0.00 0.02 -0.01 0.00 -0.01 0.00 13 1 -0.01 -0.01 0.08 0.00 0.00 -0.01 -0.00 -0.00 0.03 14 1 -0.02 -0.02 -0.02 -0.01 -0.01 -0.00 0.00 0.00 0.00 15 1 0.04 0.01 -0.32 -0.03 -0.01 0.24 0.02 0.01 -0.17 16 1 -0.19 0.79 -0.23 0.04 -0.17 0.05 -0.04 0.18 -0.05 17 1 -0.00 -0.00 -0.00 -0.05 -0.05 0.28 0.04 0.05 -0.28 18 1 0.23 0.23 0.18 0.48 0.49 0.37 -0.15 -0.15 -0.11 19 1 -0.00 -0.01 0.11 -0.01 0.00 -0.02 0.01 0.06 -0.45 20 1 -0.10 0.02 0.03 0.42 -0.10 -0.13 0.70 -0.16 -0.21 52 53 54 A A A Frequencies -- 3092.4836 3094.3457 3107.8723 Red. masses -- 1.1012 1.0950 1.1007 Frc consts -- 6.2047 6.1776 6.2640 IR Inten -- 17.3462 27.4688 19.3931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 0.00 -0.02 0.01 0.01 -0.07 0.04 0.00 -0.00 0.00 7 1 -0.04 0.20 -0.07 -0.16 0.87 -0.29 -0.00 0.01 -0.00 8 1 0.01 -0.00 -0.05 0.04 -0.00 -0.25 0.00 -0.00 -0.00 9 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.06 0.00 0.00 -0.02 -0.01 -0.00 0.04 11 6 0.00 0.06 -0.06 -0.00 -0.01 0.02 -0.04 -0.06 -0.06 12 1 0.15 -0.62 0.17 -0.03 0.13 -0.04 -0.06 0.22 -0.08 13 1 -0.10 -0.06 0.69 0.02 0.01 -0.16 -0.06 -0.05 0.38 14 1 -0.08 -0.07 -0.08 0.01 0.01 0.01 0.55 0.56 0.40 15 1 -0.00 -0.00 0.03 0.00 0.00 -0.02 0.00 -0.00 0.01 16 1 0.01 -0.05 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 17 1 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.01 18 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.01 -0.09 0.00 -0.00 0.00 20 1 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 112.08882 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 630.058637 906.340402 1400.840001 X 0.995686 -0.092752 0.002559 Y 0.092714 0.995615 0.012449 Z -0.003703 -0.012158 0.999919 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13747 0.09556 0.06183 Rotational constants (GHZ): 2.86440 1.99124 1.28833 Zero-point vibrational energy 467917.1 (Joules/Mol) 111.83488 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 121.85 215.67 283.09 401.79 439.69 (Kelvin) 466.02 566.87 616.81 721.57 824.72 956.09 1041.05 1189.89 1207.55 1246.18 1299.81 1356.37 1405.39 1437.65 1532.62 1547.49 1572.84 1632.50 1646.02 1676.44 1783.02 1819.97 1845.46 1894.76 1932.60 1935.53 1976.31 1985.25 1997.61 2039.21 2119.61 2141.21 2148.89 2149.69 2156.27 2169.15 2545.92 4276.94 4317.01 4324.92 4328.03 4340.85 4364.52 4388.63 4392.75 4401.95 4449.39 4452.07 4471.54 Zero-point correction= 0.178220 (Hartree/Particle) Thermal correction to Energy= 0.186156 Thermal correction to Enthalpy= 0.187101 Thermal correction to Gibbs Free Energy= 0.146076 Sum of electronic and zero-point Energies= -349.136400 Sum of electronic and thermal Energies= -349.128464 Sum of electronic and thermal Enthalpies= -349.127520 Sum of electronic and thermal Free Energies= -349.168545 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 116.815 30.499 86.345 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.058 Rotational 0.889 2.981 28.172 Vibrational 115.038 24.537 18.115 Vibration 1 0.601 1.960 3.779 Vibration 2 0.618 1.903 2.674 Vibration 3 0.636 1.844 2.163 Vibration 4 0.680 1.712 1.538 Vibration 5 0.696 1.663 1.386 Vibration 6 0.708 1.628 1.290 Vibration 7 0.761 1.483 0.985 Vibration 8 0.790 1.408 0.863 Vibration 9 0.857 1.247 0.654 Vibration 10 0.929 1.089 0.498 Q Log10(Q) Ln(Q) Total Bot 0.645600D-67 -67.190037 -154.710777 Total V=0 0.610242D+15 14.785502 34.044877 Vib (Bot) 0.432305D-80 -80.364210 -185.045432 Vib (Bot) 1 0.242995D+01 0.385598 0.887872 Vib (Bot) 2 0.135275D+01 0.131217 0.302139 Vib (Bot) 3 0.101465D+01 0.006316 0.014544 Vib (Bot) 4 0.688741D+00 -0.161944 -0.372889 Vib (Bot) 5 0.620329D+00 -0.207378 -0.477505 Vib (Bot) 6 0.579010D+00 -0.237314 -0.546436 Vib (Bot) 7 0.454363D+00 -0.342597 -0.788859 Vib (Bot) 8 0.406842D+00 -0.390574 -0.899330 Vib (Bot) 9 0.327273D+00 -0.485090 -1.116961 Vib (Bot) 10 0.267643D+00 -0.572444 -1.318100 Vib (V=0) 0.408629D+02 1.611329 3.710222 Vib (V=0) 1 0.298086D+01 0.474342 1.092213 Vib (V=0) 2 0.194220D+01 0.288293 0.663820 Vib (V=0) 3 0.163116D+01 0.212496 0.489289 Vib (V=0) 4 0.135110D+01 0.130686 0.300916 Vib (V=0) 5 0.129675D+01 0.112856 0.259860 Vib (V=0) 6 0.126502D+01 0.102097 0.235086 Vib (V=0) 7 0.117561D+01 0.070262 0.161785 Vib (V=0) 8 0.114461D+01 0.058657 0.135063 Vib (V=0) 9 0.109758D+01 0.040438 0.093112 Vib (V=0) 10 0.106713D+01 0.028216 0.064970 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.466442D+08 7.668797 17.658058 Rotational 0.320167D+06 5.505376 12.676597 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005164 -0.000010044 0.000007450 2 6 0.000005727 0.000006020 -0.000006824 3 6 0.000001864 0.000007890 -0.000004172 4 6 -0.000003760 -0.000019035 0.000013239 5 6 0.000002612 0.000002997 -0.000004825 6 6 0.000009819 0.000015233 -0.000006813 7 1 0.000003457 -0.000000551 -0.000000372 8 1 -0.000001984 -0.000004455 0.000002231 9 8 -0.000001172 -0.000000712 0.000004506 10 1 -0.000005530 0.000008733 -0.000005326 11 6 0.000007608 0.000001332 0.000013363 12 1 -0.000003922 -0.000001197 -0.000002454 13 1 -0.000001599 -0.000001186 -0.000001779 14 1 -0.000003003 -0.000001404 0.000000372 15 1 -0.000002326 -0.000003561 0.000001670 16 1 -0.000002193 0.000001316 0.000000415 17 1 -0.000000798 -0.000001461 -0.000003789 18 1 -0.000000955 -0.000002543 0.000000240 19 1 -0.000000287 0.000000473 -0.000001721 20 1 0.000001606 0.000002156 -0.000005408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019035 RMS 0.000005653 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009116 RMS 0.000002360 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 --- 0.00185 0.00253 0.00345 0.00475 0.01401 Eigenvalues --- 0.01724 0.03178 0.03428 0.03627 0.03913 Eigenvalues --- 0.03935 0.04005 0.04136 0.04421 0.04498 Eigenvalues --- 0.04769 0.05233 0.05754 0.06040 0.06610 Eigenvalues --- 0.07030 0.07361 0.07815 0.08068 0.08689 Eigenvalues --- 0.10179 0.12209 0.12249 0.14348 0.14874 Eigenvalues --- 0.17327 0.18645 0.20004 0.21240 0.23309 Eigenvalues --- 0.23548 0.25585 0.26387 0.27648 0.29285 Eigenvalues --- 0.29752 0.31926 0.32076 0.32134 0.32324 Eigenvalues --- 0.32513 0.33060 0.33195 0.33266 0.33518 Eigenvalues --- 0.33550 0.34010 0.34463 0.82597 Angle between quadratic step and forces= 70.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013430 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89283 -0.00000 0.00000 -0.00002 -0.00002 2.89282 R2 2.90989 0.00001 0.00000 0.00005 0.00005 2.90994 R3 2.07029 -0.00000 0.00000 -0.00000 -0.00000 2.07029 R4 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R5 2.89331 -0.00000 0.00000 -0.00000 -0.00000 2.89330 R6 2.07235 -0.00000 0.00000 -0.00001 -0.00001 2.07234 R7 2.06675 0.00000 0.00000 0.00001 0.00001 2.06676 R8 2.92259 -0.00001 0.00000 -0.00005 -0.00005 2.92254 R9 2.07223 0.00000 0.00000 0.00001 0.00001 2.07224 R10 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R11 2.88640 0.00000 0.00000 0.00003 0.00003 2.88643 R12 2.07876 0.00001 0.00000 0.00003 0.00003 2.07879 R13 2.88186 0.00000 0.00000 0.00002 0.00002 2.88188 R14 2.87125 -0.00000 0.00000 -0.00002 -0.00002 2.87123 R15 2.28963 -0.00000 0.00000 -0.00001 -0.00001 2.28962 R16 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06055 R17 2.07360 -0.00000 0.00000 -0.00001 -0.00001 2.07359 R18 2.06481 -0.00000 0.00000 -0.00002 -0.00002 2.06479 R19 2.06340 0.00000 0.00000 0.00000 0.00000 2.06341 R20 2.06036 -0.00000 0.00000 -0.00000 -0.00000 2.06036 A1 1.94435 -0.00000 0.00000 -0.00005 -0.00005 1.94430 A2 1.90921 0.00000 0.00000 0.00004 0.00004 1.90925 A3 1.93274 0.00000 0.00000 0.00002 0.00002 1.93277 A4 1.90196 0.00000 0.00000 0.00002 0.00002 1.90199 A5 1.91397 -0.00000 0.00000 -0.00004 -0.00004 1.91393 A6 1.85943 -0.00000 0.00000 0.00000 0.00000 1.85943 A7 1.94348 0.00000 0.00000 0.00004 0.00004 1.94351 A8 1.91060 -0.00000 0.00000 -0.00003 -0.00003 1.91057 A9 1.92085 0.00000 0.00000 0.00002 0.00002 1.92087 A10 1.91003 0.00000 0.00000 0.00001 0.00001 1.91005 A11 1.91845 -0.00000 0.00000 -0.00004 -0.00004 1.91841 A12 1.85847 0.00000 0.00000 -0.00001 -0.00001 1.85846 A13 1.96668 -0.00000 0.00000 0.00004 0.00004 1.96672 A14 1.91153 -0.00000 0.00000 -0.00002 -0.00002 1.91151 A15 1.92820 0.00000 0.00000 -0.00002 -0.00002 1.92817 A16 1.89627 0.00000 0.00000 0.00003 0.00003 1.89630 A17 1.90067 -0.00000 0.00000 -0.00001 -0.00001 1.90066 A18 1.85699 -0.00000 0.00000 -0.00001 -0.00001 1.85698 A19 1.91154 0.00000 0.00000 0.00005 0.00005 1.91159 A20 1.86542 0.00000 0.00000 0.00004 0.00004 1.86545 A21 1.96875 -0.00000 0.00000 0.00002 0.00002 1.96876 A22 1.83992 -0.00000 0.00000 -0.00011 -0.00011 1.83982 A23 1.96692 -0.00000 0.00000 -0.00004 -0.00004 1.96688 A24 1.90402 0.00000 0.00000 0.00003 0.00003 1.90406 A25 2.01394 -0.00000 0.00000 -0.00001 -0.00001 2.01394 A26 2.14034 -0.00000 0.00000 0.00000 0.00000 2.14034 A27 2.12882 0.00000 0.00000 0.00001 0.00001 2.12882 A28 1.94662 -0.00000 0.00000 -0.00005 -0.00005 1.94657 A29 1.95546 0.00000 0.00000 0.00001 0.00001 1.95547 A30 1.90389 -0.00000 0.00000 -0.00008 -0.00008 1.90380 A31 1.89258 -0.00000 0.00000 0.00002 0.00002 1.89259 A32 1.88047 0.00000 0.00000 0.00006 0.00006 1.88053 A33 1.88227 0.00000 0.00000 0.00005 0.00005 1.88232 A34 1.92637 -0.00000 0.00000 0.00001 0.00001 1.92638 A35 1.93607 -0.00000 0.00000 -0.00005 -0.00005 1.93602 A36 1.94281 -0.00000 0.00000 -0.00003 -0.00003 1.94278 A37 1.89024 0.00000 0.00000 0.00004 0.00004 1.89028 A38 1.89434 0.00000 0.00000 0.00004 0.00004 1.89438 A39 1.87214 0.00000 0.00000 -0.00001 -0.00001 1.87213 D1 -0.96096 -0.00000 0.00000 -0.00006 -0.00006 -0.96102 D2 1.15338 -0.00000 0.00000 -0.00004 -0.00004 1.15334 D3 -3.09290 -0.00000 0.00000 -0.00005 -0.00005 -3.09294 D4 1.14291 -0.00000 0.00000 -0.00003 -0.00003 1.14287 D5 -3.02594 0.00000 0.00000 -0.00001 -0.00001 -3.02595 D6 -0.98903 0.00000 0.00000 -0.00002 -0.00002 -0.98905 D7 -3.09608 0.00000 0.00000 0.00001 0.00001 -3.09607 D8 -0.98174 0.00000 0.00000 0.00003 0.00003 -0.98171 D9 1.05517 0.00000 0.00000 0.00002 0.00002 1.05519 D10 0.91129 0.00000 0.00000 0.00016 0.00016 0.91145 D11 3.03659 0.00000 0.00000 0.00015 0.00015 3.03675 D12 -1.16380 -0.00000 0.00000 0.00017 0.00017 -1.16363 D13 -1.19683 0.00000 0.00000 0.00012 0.00012 -1.19671 D14 0.92847 -0.00000 0.00000 0.00012 0.00012 0.92859 D15 3.01127 -0.00000 0.00000 0.00014 0.00014 3.01140 D16 3.05719 0.00000 0.00000 0.00013 0.00013 3.05732 D17 -1.10069 0.00000 0.00000 0.00012 0.00012 -1.10056 D18 0.98211 0.00000 0.00000 0.00014 0.00014 0.98225 D19 0.98154 0.00000 0.00000 -0.00011 -0.00011 0.98143 D20 -1.13131 -0.00000 0.00000 -0.00016 -0.00016 -1.13146 D21 3.11192 -0.00000 0.00000 -0.00012 -0.00012 3.11180 D22 -1.13313 0.00000 0.00000 -0.00011 -0.00011 -1.13324 D23 3.03721 -0.00000 0.00000 -0.00016 -0.00016 3.03705 D24 0.99725 -0.00000 0.00000 -0.00012 -0.00012 0.99714 D25 3.11486 0.00000 0.00000 -0.00009 -0.00009 3.11477 D26 1.00201 -0.00000 0.00000 -0.00013 -0.00013 1.00188 D27 -1.03794 0.00000 0.00000 -0.00009 -0.00009 -1.03804 D28 -0.92084 0.00000 0.00000 0.00018 0.00018 -0.92066 D29 1.06410 -0.00000 0.00000 0.00010 0.00010 1.06420 D30 -3.12658 0.00000 0.00000 0.00018 0.00018 -3.12641 D31 1.20068 0.00000 0.00000 0.00020 0.00020 1.20088 D32 -3.09756 -0.00000 0.00000 0.00012 0.00012 -3.09744 D33 -1.00506 0.00000 0.00000 0.00020 0.00020 -1.00486 D34 -3.06669 0.00000 0.00000 0.00020 0.00020 -3.06649 D35 -1.08175 -0.00000 0.00000 0.00012 0.00012 -1.08163 D36 1.01076 0.00000 0.00000 0.00019 0.00019 1.01095 D37 0.89434 -0.00000 0.00000 -0.00006 -0.00006 0.89429 D38 -2.23399 -0.00000 0.00000 -0.00005 -0.00005 -2.23404 D39 -1.10703 -0.00000 0.00000 -0.00007 -0.00007 -1.10710 D40 2.04783 -0.00000 0.00000 -0.00006 -0.00006 2.04777 D41 3.10112 0.00000 0.00000 -0.00002 -0.00002 3.10110 D42 -0.02721 -0.00000 0.00000 -0.00002 -0.00002 -0.02722 D43 -1.01880 0.00000 0.00000 0.00025 0.00025 -1.01854 D44 1.07638 0.00000 0.00000 0.00028 0.00028 1.07666 D45 -3.12355 -0.00000 0.00000 0.00022 0.00022 -3.12333 D46 3.08860 -0.00000 0.00000 0.00020 0.00020 3.08880 D47 -1.09940 -0.00000 0.00000 0.00023 0.00023 -1.09917 D48 0.98385 -0.00000 0.00000 0.00017 0.00017 0.98402 D49 1.05133 0.00000 0.00000 0.00033 0.00033 1.05166 D50 -3.13668 0.00000 0.00000 0.00036 0.00036 -3.13632 D51 -1.05343 0.00000 0.00000 0.00030 0.00030 -1.05313 D52 -0.90407 0.00000 0.00000 -0.00010 -0.00010 -0.90417 D53 -3.06536 0.00000 0.00000 -0.00010 -0.00010 -3.06545 D54 1.18491 -0.00000 0.00000 -0.00019 -0.00019 1.18472 D55 2.22435 0.00000 0.00000 -0.00011 -0.00011 2.22425 D56 0.06306 0.00000 0.00000 -0.00010 -0.00010 0.06296 D57 -1.96985 -0.00000 0.00000 -0.00020 -0.00020 -1.97005 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000547 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-4.967481D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5308 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5398 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0956 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5311 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0966 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0937 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5466 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0966 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0938 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5274 -DE/DX = 0.0 ! ! R12 R(4,10) 1.1 -DE/DX = 0.0 ! ! R13 R(4,11) 1.525 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5194 -DE/DX = 0.0 ! ! R15 R(5,9) 1.2116 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0904 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0973 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0926 -DE/DX = 0.0 ! ! R19 R(11,13) 1.0919 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0903 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.4032 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.3898 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.7381 -DE/DX = 0.0 ! ! A4 A(6,1,19) 108.9744 -DE/DX = 0.0 ! ! A5 A(6,1,20) 109.6621 -DE/DX = 0.0 ! ! A6 A(19,1,20) 106.5373 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.353 -DE/DX = 0.0 ! ! A8 A(1,2,17) 109.4693 -DE/DX = 0.0 ! ! A9 A(1,2,18) 110.0564 -DE/DX = 0.0 ! ! A10 A(3,2,17) 109.4368 -DE/DX = 0.0 ! ! A11 A(3,2,18) 109.9192 -DE/DX = 0.0 ! ! A12 A(17,2,18) 106.4824 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.6826 -DE/DX = 0.0 ! ! A14 A(2,3,15) 109.5225 -DE/DX = 0.0 ! ! A15 A(2,3,16) 110.4775 -DE/DX = 0.0 ! ! A16 A(4,3,15) 108.6483 -DE/DX = 0.0 ! ! A17 A(4,3,16) 108.9004 -DE/DX = 0.0 ! ! A18 A(15,3,16) 106.398 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.523 -DE/DX = 0.0 ! ! A20 A(3,4,10) 106.8805 -DE/DX = 0.0 ! ! A21 A(3,4,11) 112.8008 -DE/DX = 0.0 ! ! A22 A(5,4,10) 105.4199 -DE/DX = 0.0 ! ! A23 A(5,4,11) 112.6959 -DE/DX = 0.0 ! ! A24 A(10,4,11) 109.0925 -DE/DX = 0.0 ! ! A25 A(4,5,6) 115.3905 -DE/DX = 0.0 ! ! A26 A(4,5,9) 122.6327 -DE/DX = 0.0 ! ! A27 A(6,5,9) 121.9723 -DE/DX = 0.0 ! ! A28 A(1,6,5) 111.5332 -DE/DX = 0.0 ! ! A29 A(1,6,7) 112.0397 -DE/DX = 0.0 ! ! A30 A(1,6,8) 109.0847 -DE/DX = 0.0 ! ! A31 A(5,6,7) 108.4367 -DE/DX = 0.0 ! ! A32 A(5,6,8) 107.743 -DE/DX = 0.0 ! ! A33 A(7,6,8) 107.8463 -DE/DX = 0.0 ! ! A34 A(4,11,12) 110.3731 -DE/DX = 0.0 ! ! A35 A(4,11,13) 110.9284 -DE/DX = 0.0 ! ! A36 A(4,11,14) 111.3148 -DE/DX = 0.0 ! ! A37 A(12,11,13) 108.303 -DE/DX = 0.0 ! ! A38 A(12,11,14) 108.5377 -DE/DX = 0.0 ! ! A39 A(13,11,14) 107.2658 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.059 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 66.0836 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) -177.2099 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 65.4838 -DE/DX = 0.0 ! ! D5 D(19,1,2,17) -173.3736 -DE/DX = 0.0 ! ! D6 D(19,1,2,18) -56.6672 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -177.3921 -DE/DX = 0.0 ! ! D8 D(20,1,2,17) -56.2495 -DE/DX = 0.0 ! ! D9 D(20,1,2,18) 60.4569 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 52.213 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 173.9841 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -66.6806 -DE/DX = 0.0 ! ! D13 D(19,1,6,5) -68.5735 -DE/DX = 0.0 ! ! D14 D(19,1,6,7) 53.1976 -DE/DX = 0.0 ! ! D15 D(19,1,6,8) 172.5329 -DE/DX = 0.0 ! ! D16 D(20,1,6,5) 175.1642 -DE/DX = 0.0 ! ! D17 D(20,1,6,7) -63.0647 -DE/DX = 0.0 ! ! D18 D(20,1,6,8) 56.2706 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 56.2379 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -64.8191 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) 178.3 -DE/DX = 0.0 ! ! D22 D(17,2,3,4) -64.9236 -DE/DX = 0.0 ! ! D23 D(17,2,3,15) 174.0193 -DE/DX = 0.0 ! ! D24 D(17,2,3,16) 57.1384 -DE/DX = 0.0 ! ! D25 D(18,2,3,4) 178.4682 -DE/DX = 0.0 ! ! D26 D(18,2,3,15) 57.4111 -DE/DX = 0.0 ! ! D27 D(18,2,3,16) -59.4698 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -52.7605 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) 60.9682 -DE/DX = 0.0 ! ! D30 D(2,3,4,11) -179.1401 -DE/DX = 0.0 ! ! D31 D(15,3,4,5) 68.7939 -DE/DX = 0.0 ! ! D32 D(15,3,4,10) -177.4773 -DE/DX = 0.0 ! ! D33 D(15,3,4,11) -57.5857 -DE/DX = 0.0 ! ! D34 D(16,3,4,5) -175.7083 -DE/DX = 0.0 ! ! D35 D(16,3,4,10) -61.9795 -DE/DX = 0.0 ! ! D36 D(16,3,4,11) 57.9122 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 51.242 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -127.998 -DE/DX = 0.0 ! ! D39 D(10,4,5,6) -63.428 -DE/DX = 0.0 ! ! D40 D(10,4,5,9) 117.332 -DE/DX = 0.0 ! ! D41 D(11,4,5,6) 177.6812 -DE/DX = 0.0 ! ! D42 D(11,4,5,9) -1.5588 -DE/DX = 0.0 ! ! D43 D(3,4,11,12) -58.3727 -DE/DX = 0.0 ! ! D44 D(3,4,11,13) 61.6723 -DE/DX = 0.0 ! ! D45 D(3,4,11,14) -178.9662 -DE/DX = 0.0 ! ! D46 D(5,4,11,12) 176.964 -DE/DX = 0.0 ! ! D47 D(5,4,11,13) -62.9911 -DE/DX = 0.0 ! ! D48 D(5,4,11,14) 56.3705 -DE/DX = 0.0 ! ! D49 D(10,4,11,12) 60.2366 -DE/DX = 0.0 ! ! D50 D(10,4,11,13) -179.7185 -DE/DX = 0.0 ! ! D51 D(10,4,11,14) -60.3569 -DE/DX = 0.0 ! ! D52 D(4,5,6,1) -51.7995 -DE/DX = 0.0 ! ! D53 D(4,5,6,7) -175.6321 -DE/DX = 0.0 ! ! D54 D(4,5,6,8) 67.8904 -DE/DX = 0.0 ! ! D55 D(9,5,6,1) 127.446 -DE/DX = 0.0 ! ! D56 D(9,5,6,7) 3.6134 -DE/DX = 0.0 ! ! D57 D(9,5,6,8) -112.8641 -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 0.127494D+01 0.324058D+01 0.108094D+02 x -0.103074D+01 -0.261988D+01 -0.873899D+01 y -0.157950D+00 -0.401468D+00 -0.133915D+01 z 0.733558D+00 0.186452D+01 0.621936D+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 0.832366D+02 0.123344D+02 0.137239D+02 aniso 0.210172D+02 0.311443D+01 0.346528D+01 xx 0.915047D+02 0.135596D+02 0.150871D+02 yx 0.602865D+01 0.893354D+00 0.993991D+00 yy 0.722946D+02 0.107130D+02 0.119198D+02 zx 0.162331D+01 0.240549D+00 0.267647D+00 zy -0.326238D+01 -0.483435D+00 -0.537894D+00 zz 0.859104D+02 0.127306D+02 0.141647D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01569727 0.03028440 0.02893765 6 2.34268504 0.32344746 1.67835469 6 4.75511539 0.29761559 0.08125313 6 4.74915632 2.34676939 -2.00260709 6 2.33462513 2.12328108 -3.56829822 6 -0.10808916 2.05303707 -2.06089512 1 -1.67137678 1.74425081 -3.36729389 1 -0.36676059 3.91681132 -1.18955049 8 2.35346344 1.98353979 -5.85358058 1 4.61629924 4.18502787 -1.04115840 6 7.13268369 2.29993503 -3.62178496 1 8.80739245 2.56569775 -2.44358816 1 7.31598858 0.49878232 -4.61167600 1 7.09584470 3.78270388 -5.05186492 1 4.97249355 -1.55813397 -0.81490235 1 6.41814416 0.56558743 1.27899991 1 2.23192271 2.10478903 2.73153108 1 2.41463141 -1.18712050 3.08706559 1 -0.01183942 -1.84473636 -0.84877825 1 -1.72950261 0.13846283 1.17723983 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.127494D+01 0.324058D+01 0.108094D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.127494D+01 0.324058D+01 0.108094D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.832366D+02 0.123344D+02 0.137239D+02 aniso 0.210172D+02 0.311443D+01 0.346528D+01 xx 0.891932D+02 0.132171D+02 0.147060D+02 yx 0.161465D+01 0.239267D+00 0.266221D+00 yy 0.709961D+02 0.105205D+02 0.117057D+02 zx -0.294908D+01 -0.437008D+00 -0.486237D+00 zy -0.485168D+01 -0.718945D+00 -0.799934D+00 zz 0.895204D+02 0.132656D+02 0.147599D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H12O1\ESSELMAN\14-Jan -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C7H12O (R)-2-methylcyclohexanone\\0,1\C,-0.0182592222,0. 0145006903,0.0040804552\C,-0.0035586342,-0.0193539127,1.5344572545\C,1 .4275298146,-0.009350394,2.0785770754\C,2.2482573559,1.201265737,1.575 8945093\C,2.1780080217,1.2680315415,0.0515559601\C,0.7791499303,1.2145 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I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 48 minutes 20.3 seconds. Elapsed time: 0 days 0 hours 48 minutes 30.0 seconds. File lengths (MBytes): RWF= 141 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 14 08:19:08 2025.