Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199223/Gau-1654454.inp" -scrdir="/scratch/webmo-1704971/199223/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1654455. 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; -------------------------------------- C8H14O (S,S)-2,6-dimethylcyclohexanone -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 7 B9 6 A8 1 D7 0 H 6 B10 1 A9 2 D8 0 O 5 B11 6 A10 1 D9 0 C 4 B12 3 A11 2 D10 0 H 13 B13 4 A12 3 D11 0 H 13 B14 4 A13 3 D12 0 H 13 B15 4 A14 3 D13 0 H 4 B16 3 A15 2 D14 0 H 3 B17 2 A16 1 D15 0 H 3 B18 2 A17 1 D16 0 H 2 B19 1 A18 6 D17 0 H 2 B20 1 A19 6 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.53471 B2 1.53431 B3 1.53749 B4 1.5238 B5 1.53676 B6 1.5371 B7 1.11425 B8 1.11438 B9 1.11464 B10 1.11666 B11 1.21053 B12 1.53683 B13 1.11435 B14 1.11459 B15 1.11302 B16 1.11823 B17 1.11658 B18 1.11606 B19 1.11525 B20 1.11682 B21 1.11581 B22 1.11636 A1 110.74475 A2 112.61249 A3 111.05688 A4 111.54691 A5 110.92695 A6 111.20197 A7 111.07782 A8 111.51532 A9 108.58938 A10 121.92342 A11 112.67673 A12 111.10726 A13 110.99283 A14 112.12696 A15 107.87523 A16 108.29291 A17 110.2004 A18 109.8143 A19 109.68915 A20 109.30438 A21 109.53399 D1 56.5082 D2 -49.51853 D3 -58.02001 D4 178.82139 D5 -62.98898 D6 56.91852 D7 176.36012 D8 -62.88861 D9 134.37259 D10 75.38044 D11 58.6456 D12 178.12279 D13 -61.73866 D14 -166.67465 D15 -63.93359 D16 179.86221 D17 63.87499 D18 -179.22622 D19 62.99022 D20 -179.9195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5347 estimate D2E/DX2 ! ! R2 R(1,6) 1.5368 estimate D2E/DX2 ! ! R3 R(1,22) 1.1158 estimate D2E/DX2 ! ! R4 R(1,23) 1.1164 estimate D2E/DX2 ! ! R5 R(2,3) 1.5343 estimate D2E/DX2 ! ! R6 R(2,20) 1.1152 estimate D2E/DX2 ! ! R7 R(2,21) 1.1168 estimate D2E/DX2 ! ! R8 R(3,4) 1.5375 estimate D2E/DX2 ! ! R9 R(3,18) 1.1166 estimate D2E/DX2 ! ! R10 R(3,19) 1.1161 estimate D2E/DX2 ! ! R11 R(4,5) 1.5238 estimate D2E/DX2 ! ! R12 R(4,13) 1.5368 estimate D2E/DX2 ! ! R13 R(4,17) 1.1182 estimate D2E/DX2 ! ! R14 R(5,6) 1.5238 estimate D2E/DX2 ! ! R15 R(5,12) 1.2105 estimate D2E/DX2 ! ! R16 R(6,7) 1.5371 estimate D2E/DX2 ! ! R17 R(6,11) 1.1167 estimate D2E/DX2 ! ! R18 R(7,8) 1.1143 estimate D2E/DX2 ! ! R19 R(7,9) 1.1144 estimate D2E/DX2 ! ! R20 R(7,10) 1.1146 estimate D2E/DX2 ! ! R21 R(13,14) 1.1144 estimate D2E/DX2 ! ! R22 R(13,15) 1.1146 estimate D2E/DX2 ! ! R23 R(13,16) 1.113 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.5469 estimate D2E/DX2 ! ! A2 A(2,1,22) 109.3044 estimate D2E/DX2 ! ! A3 A(2,1,23) 109.534 estimate D2E/DX2 ! ! A4 A(6,1,22) 109.3194 estimate D2E/DX2 ! ! A5 A(6,1,23) 109.902 estimate D2E/DX2 ! ! A6 A(22,1,23) 107.1285 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.7448 estimate D2E/DX2 ! ! A8 A(1,2,20) 109.8143 estimate D2E/DX2 ! ! A9 A(1,2,21) 109.6891 estimate D2E/DX2 ! ! A10 A(3,2,20) 110.169 estimate D2E/DX2 ! ! A11 A(3,2,21) 109.6859 estimate D2E/DX2 ! ! A12 A(20,2,21) 106.651 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.6125 estimate D2E/DX2 ! ! A14 A(2,3,18) 108.2929 estimate D2E/DX2 ! ! A15 A(2,3,19) 110.2004 estimate D2E/DX2 ! ! A16 A(4,3,18) 108.8683 estimate D2E/DX2 ! ! A17 A(4,3,19) 110.0938 estimate D2E/DX2 ! ! A18 A(18,3,19) 106.564 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.0569 estimate D2E/DX2 ! ! A20 A(3,4,13) 112.6767 estimate D2E/DX2 ! ! A21 A(3,4,17) 107.8752 estimate D2E/DX2 ! ! A22 A(5,4,13) 110.7403 estimate D2E/DX2 ! ! A23 A(5,4,17) 107.1632 estimate D2E/DX2 ! ! A24 A(13,4,17) 107.0488 estimate D2E/DX2 ! ! A25 A(4,5,6) 117.2147 estimate D2E/DX2 ! ! A26 A(4,5,12) 120.8039 estimate D2E/DX2 ! ! A27 A(6,5,12) 121.9234 estimate D2E/DX2 ! ! A28 A(1,6,5) 110.6709 estimate D2E/DX2 ! ! A29 A(1,6,7) 110.9269 estimate D2E/DX2 ! ! A30 A(1,6,11) 108.5894 estimate D2E/DX2 ! ! A31 A(5,6,7) 112.8427 estimate D2E/DX2 ! ! A32 A(5,6,11) 105.7527 estimate D2E/DX2 ! ! A33 A(7,6,11) 107.8012 estimate D2E/DX2 ! ! A34 A(6,7,8) 111.202 estimate D2E/DX2 ! ! A35 A(6,7,9) 111.0778 estimate D2E/DX2 ! ! A36 A(6,7,10) 111.5153 estimate D2E/DX2 ! ! A37 A(8,7,9) 107.6791 estimate D2E/DX2 ! ! A38 A(8,7,10) 108.0316 estimate D2E/DX2 ! ! A39 A(9,7,10) 107.1452 estimate D2E/DX2 ! ! A40 A(4,13,14) 111.1073 estimate D2E/DX2 ! ! A41 A(4,13,15) 110.9928 estimate D2E/DX2 ! ! A42 A(4,13,16) 112.127 estimate D2E/DX2 ! ! A43 A(14,13,15) 107.4324 estimate D2E/DX2 ! ! A44 A(14,13,16) 107.5458 estimate D2E/DX2 ! ! A45 A(15,13,16) 107.4158 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -58.02 estimate D2E/DX2 ! ! D2 D(6,1,2,20) 63.875 estimate D2E/DX2 ! ! D3 D(6,1,2,21) -179.2262 estimate D2E/DX2 ! ! D4 D(22,1,2,3) 62.9902 estimate D2E/DX2 ! ! D5 D(22,1,2,20) -175.1148 estimate D2E/DX2 ! ! D6 D(22,1,2,21) -58.216 estimate D2E/DX2 ! ! D7 D(23,1,2,3) -179.9195 estimate D2E/DX2 ! ! D8 D(23,1,2,20) -58.0245 estimate D2E/DX2 ! ! D9 D(23,1,2,21) 58.8743 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 52.7715 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 178.8214 estimate D2E/DX2 ! ! D12 D(2,1,6,11) -62.8886 estimate D2E/DX2 ! ! D13 D(22,1,6,5) -68.23 estimate D2E/DX2 ! ! D14 D(22,1,6,7) 57.8199 estimate D2E/DX2 ! ! D15 D(22,1,6,11) 176.1099 estimate D2E/DX2 ! ! D16 D(23,1,6,5) 174.4581 estimate D2E/DX2 ! ! D17 D(23,1,6,7) -59.4919 estimate D2E/DX2 ! ! D18 D(23,1,6,11) 58.7981 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 56.5082 estimate D2E/DX2 ! ! D20 D(1,2,3,18) -63.9336 estimate D2E/DX2 ! ! D21 D(1,2,3,19) 179.8622 estimate D2E/DX2 ! ! D22 D(20,2,3,4) -65.1786 estimate D2E/DX2 ! ! D23 D(20,2,3,18) 174.3796 estimate D2E/DX2 ! ! D24 D(20,2,3,19) 58.1754 estimate D2E/DX2 ! ! D25 D(21,2,3,4) 177.7164 estimate D2E/DX2 ! ! D26 D(21,2,3,18) 57.2746 estimate D2E/DX2 ! ! D27 D(21,2,3,19) -58.9296 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -49.5185 estimate D2E/DX2 ! ! D29 D(2,3,4,13) 75.3804 estimate D2E/DX2 ! ! D30 D(2,3,4,17) -166.6747 estimate D2E/DX2 ! ! D31 D(18,3,4,5) 70.5919 estimate D2E/DX2 ! ! D32 D(18,3,4,13) -164.5091 estimate D2E/DX2 ! ! D33 D(18,3,4,17) -46.5642 estimate D2E/DX2 ! ! D34 D(19,3,4,5) -172.9319 estimate D2E/DX2 ! ! D35 D(19,3,4,13) -48.0329 estimate D2E/DX2 ! ! D36 D(19,3,4,17) 69.912 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 46.5915 estimate D2E/DX2 ! ! D38 D(3,4,5,12) -136.1261 estimate D2E/DX2 ! ! D39 D(13,4,5,6) -79.3907 estimate D2E/DX2 ! ! D40 D(13,4,5,12) 97.8917 estimate D2E/DX2 ! ! D41 D(17,4,5,6) 164.1818 estimate D2E/DX2 ! ! D42 D(17,4,5,12) -18.5358 estimate D2E/DX2 ! ! D43 D(3,4,13,14) 58.6456 estimate D2E/DX2 ! ! D44 D(3,4,13,15) 178.1228 estimate D2E/DX2 ! ! D45 D(3,4,13,16) -61.7387 estimate D2E/DX2 ! ! D46 D(5,4,13,14) -176.2827 estimate D2E/DX2 ! ! D47 D(5,4,13,15) -56.8055 estimate D2E/DX2 ! ! D48 D(5,4,13,16) 63.3331 estimate D2E/DX2 ! ! D49 D(17,4,13,14) -59.7844 estimate D2E/DX2 ! ! D50 D(17,4,13,15) 59.6928 estimate D2E/DX2 ! ! D51 D(17,4,13,16) 179.8313 estimate D2E/DX2 ! ! D52 D(4,5,6,1) -48.3776 estimate D2E/DX2 ! ! D53 D(4,5,6,7) -173.3491 estimate D2E/DX2 ! ! D54 D(4,5,6,11) 69.0378 estimate D2E/DX2 ! ! D55 D(12,5,6,1) 134.3726 estimate D2E/DX2 ! ! D56 D(12,5,6,7) 9.4011 estimate D2E/DX2 ! ! D57 D(12,5,6,11) -108.212 estimate D2E/DX2 ! ! D58 D(1,6,7,8) -62.989 estimate D2E/DX2 ! ! D59 D(1,6,7,9) 56.9185 estimate D2E/DX2 ! ! D60 D(1,6,7,10) 176.3601 estimate D2E/DX2 ! ! D61 D(5,6,7,8) 61.8431 estimate D2E/DX2 ! ! D62 D(5,6,7,9) -178.2494 estimate D2E/DX2 ! ! D63 D(5,6,7,10) -58.8078 estimate D2E/DX2 ! ! D64 D(11,6,7,8) 178.2444 estimate D2E/DX2 ! ! D65 D(11,6,7,9) -61.8481 estimate D2E/DX2 ! ! D66 D(11,6,7,10) 57.5935 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.534714 3 6 0 1.434834 0.000000 2.078173 4 6 0 2.265079 1.183645 1.555148 5 6 0 2.152640 1.304300 0.040302 6 6 0 0.757028 1.212440 -0.564397 7 6 0 0.773328 1.182786 -2.101119 8 1 0 1.319275 0.288880 -2.481153 9 1 0 -0.261819 1.147218 -2.512281 10 1 0 1.263171 2.091110 -2.522346 11 1 0 0.227076 2.142512 -0.246502 12 8 0 3.132074 1.514932 -0.639194 13 6 0 1.897635 2.511701 2.235655 14 1 0 2.041907 2.450663 3.338941 15 1 0 2.538201 3.343168 1.860632 16 1 0 0.838065 2.798215 2.051154 17 1 0 3.339062 0.980461 1.791181 18 1 0 1.927583 -0.952319 1.766668 19 1 0 1.424232 0.002519 3.194176 20 1 0 -0.554371 0.890808 1.912753 21 1 0 -0.544818 -0.899381 1.910991 22 1 0 0.478246 -0.938215 -0.368872 23 1 0 -1.052107 0.001478 -0.373274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534714 0.000000 3 C 2.525382 1.534307 0.000000 4 C 2.991669 2.555781 1.537491 0.000000 5 C 2.517277 2.927170 2.523760 1.523797 0.000000 6 C 1.536765 2.539560 2.985399 2.601445 1.523756 7 C 2.532138 3.900808 4.393525 3.948875 2.550089 8 H 2.824900 4.236876 4.569930 4.241093 2.843117 9 H 2.774206 4.214597 5.026630 4.788582 3.517096 10 H 3.511491 4.735828 5.056380 4.295726 2.824427 11 H 2.168567 2.795469 3.384250 2.884237 2.119587 12 O 3.537439 4.102534 3.543971 2.382555 1.210526 13 C 3.861063 3.225055 2.558833 1.536827 2.518415 14 H 4.617755 3.664747 2.822025 2.199332 3.493913 15 H 4.591426 4.210162 3.527253 2.198058 2.760297 16 H 3.569257 2.966323 2.861271 2.211160 2.829030 17 H 3.913945 3.489472 2.160961 1.118228 2.139636 18 H 2.782733 2.162473 1.116579 2.172783 2.850144 19 H 3.497314 2.186837 1.116056 2.188263 3.488858 20 H 2.181625 1.115249 2.185827 2.857085 3.317372 21 H 2.181192 1.116824 2.180792 3.515841 3.953728 22 H 1.115811 2.175456 2.789864 3.375932 2.828408 23 H 1.116363 2.178841 3.492058 4.014979 3.484077 6 7 8 9 10 6 C 0.000000 7 C 1.537095 0.000000 8 H 2.200691 1.114250 0.000000 9 H 2.199217 1.114382 1.799326 0.000000 10 H 2.204950 1.114643 1.803574 1.793495 0.000000 11 H 1.116665 2.158488 3.102018 2.522575 2.501120 12 O 2.395400 2.794858 2.860465 3.893864 2.714966 13 C 3.290798 4.673081 5.246304 5.391470 4.818507 14 H 4.291871 5.728094 6.250520 6.422066 5.923715 15 H 3.686915 4.845359 5.446610 5.637790 4.733270 16 H 3.059796 4.455914 5.202896 4.975990 4.647323 17 H 3.502779 4.666254 4.776050 5.613727 4.914201 18 H 3.389726 4.566263 4.467056 5.245088 5.300900 19 H 4.004490 5.464143 5.683518 6.059435 6.088249 20 H 2.821256 4.237830 4.814486 4.442101 4.941081 21 H 3.504587 4.708498 4.917085 4.882007 5.645027 22 H 2.177445 2.754342 2.583568 3.080736 3.798732 23 H 2.185389 2.777256 3.185782 2.551986 3.787557 11 12 13 14 15 11 H 0.000000 12 O 2.997845 0.000000 13 C 3.014659 3.283617 0.000000 14 H 4.030381 4.229612 1.114353 0.000000 15 H 3.350058 3.153452 1.114587 1.796739 0.000000 16 H 2.466267 3.761285 1.113023 1.796782 1.795476 17 H 3.897046 2.497043 2.149410 2.497933 2.495714 18 H 4.064794 3.650520 3.495751 3.750387 4.339688 19 H 4.225046 4.460812 2.727429 2.529010 3.765529 20 H 2.615301 4.526792 2.957007 3.347809 3.947251 21 H 3.808373 5.084475 4.207904 4.466876 5.244689 22 H 3.093371 3.624060 4.549741 5.260933 5.248271 23 H 2.497280 4.457424 4.669979 5.417746 5.389577 16 17 18 19 20 16 H 0.000000 17 H 3.102709 0.000000 18 H 3.915928 2.393431 0.000000 19 H 3.076688 2.567361 1.789653 0.000000 20 H 2.365637 3.896362 3.094924 2.519121 0.000000 21 H 3.950219 4.316559 2.477175 2.517368 1.790215 22 H 4.466196 4.065884 2.580951 3.804626 3.101200 23 H 4.156001 4.992558 3.790466 4.342690 2.502912 21 22 23 21 H 0.000000 22 H 2.499188 0.000000 23 H 2.507340 1.795836 0.000000 Stoichiometry C8H14O Framework group C1[X(C8H14O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711455 1.581309 -0.043663 2 6 0 -0.801604 1.809453 0.074436 3 6 0 -1.574355 0.758508 -0.733319 4 6 0 -1.228164 -0.680101 -0.315668 5 6 0 0.280580 -0.888571 -0.268875 6 6 0 1.109738 0.177125 0.437255 7 6 0 2.622897 -0.046488 0.285563 8 1 0 2.931832 -0.000421 -0.784012 9 1 0 3.200181 0.730083 0.838309 10 1 0 2.932464 -1.037252 0.691745 11 1 0 0.858435 0.087633 1.521588 12 8 0 0.782982 -1.887751 -0.732129 13 6 0 -1.874675 -1.081249 1.019600 14 1 0 -2.984553 -0.994628 0.970112 15 1 0 -1.633451 -2.138187 1.278442 16 1 0 -1.525621 -0.443830 1.862616 17 1 0 -1.632680 -1.370933 -1.096407 18 1 0 -1.322600 0.891563 -1.812979 19 1 0 -2.672929 0.931269 -0.639143 20 1 0 -1.107097 1.771582 1.146359 21 1 0 -1.058022 2.831563 -0.295481 22 1 0 1.021777 1.708863 -1.107837 23 1 0 1.253174 2.354794 0.551758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0720208 1.5693010 1.0885537 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.5073736118 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 9.52D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 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) = -388.632962495 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0055 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.11321 -10.25572 -10.18869 -10.18688 -10.18252 Alpha occ. eigenvalues -- -10.18128 -10.17973 -10.17933 -10.16595 -1.04764 Alpha occ. eigenvalues -- -0.84526 -0.78989 -0.75060 -0.68379 -0.66644 Alpha occ. eigenvalues -- -0.60836 -0.58665 -0.52253 -0.48129 -0.47308 Alpha occ. eigenvalues -- -0.45708 -0.44703 -0.43627 -0.41347 -0.40976 Alpha occ. eigenvalues -- -0.39408 -0.38148 -0.37452 -0.36839 -0.36129 Alpha occ. eigenvalues -- -0.34503 -0.33281 -0.32539 -0.32034 -0.24656 Alpha virt. eigenvalues -- -0.02990 -0.00317 0.00944 0.01494 0.01868 Alpha virt. eigenvalues -- 0.03639 0.04081 0.04239 0.05206 0.05409 Alpha virt. eigenvalues -- 0.06520 0.07211 0.07904 0.08377 0.08392 Alpha virt. eigenvalues -- 0.09055 0.09752 0.10284 0.11325 0.12255 Alpha virt. eigenvalues -- 0.12807 0.12964 0.13077 0.14051 0.14988 Alpha virt. eigenvalues -- 0.15293 0.16303 0.16867 0.17155 0.17536 Alpha virt. eigenvalues -- 0.17964 0.18487 0.18525 0.19126 0.19826 Alpha virt. eigenvalues -- 0.20419 0.21326 0.22065 0.22446 0.22810 Alpha virt. eigenvalues -- 0.23107 0.23580 0.24529 0.25599 0.25804 Alpha virt. eigenvalues -- 0.26168 0.27070 0.28152 0.28816 0.29387 Alpha virt. eigenvalues -- 0.30794 0.32076 0.32361 0.32791 0.34595 Alpha virt. eigenvalues -- 0.34772 0.35892 0.37916 0.38583 0.40082 Alpha virt. eigenvalues -- 0.41155 0.41557 0.43701 0.44988 0.45747 Alpha virt. eigenvalues -- 0.47349 0.48948 0.49075 0.50627 0.51349 Alpha virt. eigenvalues -- 0.53056 0.53802 0.55200 0.55678 0.56742 Alpha virt. eigenvalues -- 0.57542 0.57678 0.58937 0.60274 0.61152 Alpha virt. eigenvalues -- 0.61474 0.62555 0.63236 0.64175 0.64426 Alpha virt. eigenvalues -- 0.65785 0.66595 0.67474 0.67690 0.70040 Alpha virt. eigenvalues -- 0.70776 0.71125 0.71616 0.71829 0.72968 Alpha virt. eigenvalues -- 0.73688 0.73944 0.75802 0.78958 0.80600 Alpha virt. eigenvalues -- 0.81266 0.82556 0.85384 0.86076 0.87013 Alpha virt. eigenvalues -- 0.90401 0.90883 0.92565 0.94448 0.96219 Alpha virt. eigenvalues -- 0.98021 1.01363 1.02835 1.05106 1.06812 Alpha virt. eigenvalues -- 1.10188 1.11286 1.13048 1.14042 1.15082 Alpha virt. eigenvalues -- 1.16832 1.17537 1.19035 1.21007 1.22300 Alpha virt. eigenvalues -- 1.22764 1.25012 1.25926 1.27835 1.28595 Alpha virt. eigenvalues -- 1.30210 1.31754 1.32445 1.34221 1.34610 Alpha virt. eigenvalues -- 1.36004 1.37042 1.37626 1.39424 1.40767 Alpha virt. eigenvalues -- 1.41909 1.42331 1.44034 1.46846 1.47362 Alpha virt. eigenvalues -- 1.50339 1.51076 1.52743 1.55387 1.58348 Alpha virt. eigenvalues -- 1.61816 1.71783 1.73472 1.75440 1.77689 Alpha virt. eigenvalues -- 1.79496 1.80968 1.83747 1.85083 1.86025 Alpha virt. eigenvalues -- 1.87904 1.91017 1.93342 1.95472 1.98733 Alpha virt. eigenvalues -- 1.99585 2.05038 2.05216 2.07488 2.08601 Alpha virt. eigenvalues -- 2.15135 2.16708 2.18820 2.19913 2.20470 Alpha virt. eigenvalues -- 2.22389 2.23250 2.24783 2.27205 2.28582 Alpha virt. eigenvalues -- 2.29003 2.31725 2.32197 2.33753 2.35114 Alpha virt. eigenvalues -- 2.35745 2.37818 2.39433 2.42496 2.44809 Alpha virt. eigenvalues -- 2.46893 2.48961 2.51895 2.52638 2.57333 Alpha virt. eigenvalues -- 2.58032 2.60059 2.67076 2.70612 2.71778 Alpha virt. eigenvalues -- 2.73160 2.76267 2.78586 2.80252 2.81637 Alpha virt. eigenvalues -- 2.84042 2.84871 2.85905 2.87463 2.91525 Alpha virt. eigenvalues -- 2.93342 2.96643 2.98420 3.02666 3.03480 Alpha virt. eigenvalues -- 3.10793 3.16740 3.23274 3.26150 3.26871 Alpha virt. eigenvalues -- 3.29033 3.31321 3.32308 3.34727 3.35260 Alpha virt. eigenvalues -- 3.36318 3.37771 3.40254 3.44156 3.46765 Alpha virt. eigenvalues -- 3.47174 3.48422 3.51185 3.52064 3.55437 Alpha virt. eigenvalues -- 3.55927 3.57619 3.58550 3.59672 3.61222 Alpha virt. eigenvalues -- 3.62690 3.64731 3.65319 3.65928 3.68297 Alpha virt. eigenvalues -- 3.69086 3.71824 3.73614 3.74577 3.76584 Alpha virt. eigenvalues -- 3.78498 3.83263 3.85742 3.86768 3.90006 Alpha virt. eigenvalues -- 3.91259 3.96794 4.02792 4.07148 4.11025 Alpha virt. eigenvalues -- 4.17474 4.17891 4.20256 4.20929 4.21939 Alpha virt. eigenvalues -- 4.23457 4.24316 4.27457 4.33003 4.38772 Alpha virt. eigenvalues -- 4.42346 4.45875 4.53222 4.54672 4.58320 Alpha virt. eigenvalues -- 5.12990 5.40518 6.03480 6.84811 6.88096 Alpha virt. eigenvalues -- 7.08525 7.25402 7.26411 23.80291 23.90612 Alpha virt. eigenvalues -- 23.94483 23.95567 23.97863 24.01568 24.06693 Alpha virt. eigenvalues -- 24.10393 50.05437 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.685126 -0.022517 0.004033 -0.115263 0.161593 -0.079977 2 C -0.022517 5.586701 -0.038674 0.138897 -0.100593 0.119904 3 C 0.004033 -0.038674 5.578326 0.056287 0.014641 -0.048883 4 C -0.115263 0.138897 0.056287 5.199656 0.060498 0.089533 5 C 0.161593 -0.100593 0.014641 0.060498 5.500867 0.077082 6 C -0.079977 0.119904 -0.048883 0.089533 0.077082 5.223228 7 C 0.024650 -0.109987 0.009394 -0.058052 -0.047127 0.051006 8 H -0.008453 -0.009957 -0.001080 0.000738 -0.031390 -0.025948 9 H -0.028123 0.005428 0.001305 -0.000203 0.032843 -0.041971 10 H 0.021713 -0.002073 0.000673 0.000491 -0.017041 -0.039796 11 H -0.063148 -0.015657 0.005911 0.020446 -0.078312 0.435592 12 O -0.056748 0.009814 -0.029239 0.022369 0.423923 0.033206 13 C -0.033569 0.005155 -0.007611 0.131032 -0.132273 0.026968 14 H -0.002764 -0.003413 -0.007009 -0.054585 0.026245 -0.001185 15 H -0.002130 0.001025 0.012148 -0.050742 -0.006861 0.001682 16 H 0.004727 -0.005282 -0.011950 0.011421 -0.037638 0.006207 17 H -0.006389 0.007028 -0.016993 0.489656 -0.086472 -0.008864 18 H 0.003285 -0.059311 0.422616 -0.028444 0.008260 -0.008003 19 H 0.017547 -0.052315 0.417253 -0.062099 0.004800 0.002252 20 H -0.076598 0.459734 -0.067943 0.029929 -0.000756 0.004932 21 H -0.031626 0.411101 -0.031316 -0.006143 0.004991 0.001381 22 H 0.433586 -0.056995 0.008801 0.000777 -0.001095 -0.060361 23 H 0.419801 -0.018157 0.010252 -0.001510 0.011329 -0.059441 7 8 9 10 11 12 1 C 0.024650 -0.008453 -0.028123 0.021713 -0.063148 -0.056748 2 C -0.109987 -0.009957 0.005428 -0.002073 -0.015657 0.009814 3 C 0.009394 -0.001080 0.001305 0.000673 0.005911 -0.029239 4 C -0.058052 0.000738 -0.000203 0.000491 0.020446 0.022369 5 C -0.047127 -0.031390 0.032843 -0.017041 -0.078312 0.423923 6 C 0.051006 -0.025948 -0.041971 -0.039796 0.435592 0.033206 7 C 5.497939 0.448009 0.393014 0.416694 0.010343 -0.038009 8 H 0.448009 0.541798 -0.033270 -0.025980 0.007120 -0.003342 9 H 0.393014 -0.033270 0.583883 -0.029176 -0.006123 0.000756 10 H 0.416694 -0.025980 -0.029176 0.541487 -0.006311 -0.003900 11 H 0.010343 0.007120 -0.006123 -0.006311 0.610488 -0.003731 12 O -0.038009 -0.003342 0.000756 -0.003900 -0.003731 8.158930 13 C -0.022362 0.000732 0.000126 0.000460 -0.008756 -0.064711 14 H -0.000494 0.000001 -0.000001 -0.000002 0.000088 -0.001197 15 H -0.000855 0.000000 -0.000002 0.000010 0.000350 0.002664 16 H 0.001855 -0.000001 0.000030 0.000016 -0.001377 0.000701 17 H -0.004252 0.000002 0.000019 0.000004 -0.000176 -0.006185 18 H 0.006608 -0.000039 0.000001 0.000004 -0.000442 -0.000235 19 H -0.000790 -0.000005 -0.000001 -0.000003 -0.000034 -0.000409 20 H 0.005615 -0.000004 0.000049 -0.000003 -0.001217 -0.000659 21 H -0.001215 0.000032 -0.000041 0.000017 0.000151 0.000147 22 H 0.011693 0.003221 0.000183 -0.000294 0.007207 -0.000045 23 H -0.015522 -0.000247 0.004125 -0.000070 -0.008124 -0.000746 13 14 15 16 17 18 1 C -0.033569 -0.002764 -0.002130 0.004727 -0.006389 0.003285 2 C 0.005155 -0.003413 0.001025 -0.005282 0.007028 -0.059311 3 C -0.007611 -0.007009 0.012148 -0.011950 -0.016993 0.422616 4 C 0.131032 -0.054585 -0.050742 0.011421 0.489656 -0.028444 5 C -0.132273 0.026245 -0.006861 -0.037638 -0.086472 0.008260 6 C 0.026968 -0.001185 0.001682 0.006207 -0.008864 -0.008003 7 C -0.022362 -0.000494 -0.000855 0.001855 -0.004252 0.006608 8 H 0.000732 0.000001 0.000000 -0.000001 0.000002 -0.000039 9 H 0.000126 -0.000001 -0.000002 0.000030 0.000019 0.000001 10 H 0.000460 -0.000002 0.000010 0.000016 0.000004 0.000004 11 H -0.008756 0.000088 0.000350 -0.001377 -0.000176 -0.000442 12 O -0.064711 -0.001197 0.002664 0.000701 -0.006185 -0.000235 13 C 5.399718 0.412442 0.422659 0.397296 -0.043722 0.000323 14 H 0.412442 0.564293 -0.025288 -0.032266 -0.006646 0.000100 15 H 0.422659 -0.025288 0.539962 -0.031859 -0.006396 -0.000286 16 H 0.397296 -0.032266 -0.031859 0.571348 0.007471 -0.000458 17 H -0.043722 -0.006646 -0.006396 0.007471 0.596943 -0.011719 18 H 0.000323 0.000100 -0.000286 -0.000458 -0.011719 0.587568 19 H 0.011487 0.004133 0.000135 -0.000164 -0.004455 -0.034635 20 H -0.014253 0.000415 -0.000081 -0.001610 -0.000373 0.007185 21 H 0.005031 -0.000065 0.000025 0.000016 -0.000219 -0.006830 22 H -0.002225 0.000018 0.000017 -0.000086 -0.000215 0.000906 23 H 0.000099 -0.000014 -0.000004 0.000017 0.000095 0.000077 19 20 21 22 23 1 C 0.017547 -0.076598 -0.031626 0.433586 0.419801 2 C -0.052315 0.459734 0.411101 -0.056995 -0.018157 3 C 0.417253 -0.067943 -0.031316 0.008801 0.010252 4 C -0.062099 0.029929 -0.006143 0.000777 -0.001510 5 C 0.004800 -0.000756 0.004991 -0.001095 0.011329 6 C 0.002252 0.004932 0.001381 -0.060361 -0.059441 7 C -0.000790 0.005615 -0.001215 0.011693 -0.015522 8 H -0.000005 -0.000004 0.000032 0.003221 -0.000247 9 H -0.000001 0.000049 -0.000041 0.000183 0.004125 10 H -0.000003 -0.000003 0.000017 -0.000294 -0.000070 11 H -0.000034 -0.001217 0.000151 0.007207 -0.008124 12 O -0.000409 -0.000659 0.000147 -0.000045 -0.000746 13 C 0.011487 -0.014253 0.005031 -0.002225 0.000099 14 H 0.004133 0.000415 -0.000065 0.000018 -0.000014 15 H 0.000135 -0.000081 0.000025 0.000017 -0.000004 16 H -0.000164 -0.001610 0.000016 -0.000086 0.000017 17 H -0.004455 -0.000373 -0.000219 -0.000215 0.000095 18 H -0.034635 0.007185 -0.006830 0.000906 0.000077 19 H 0.603424 -0.005923 -0.004072 -0.000037 -0.000524 20 H -0.005923 0.590550 -0.037493 0.007122 -0.005945 21 H -0.004072 -0.037493 0.596556 -0.006338 -0.005143 22 H -0.000037 0.007122 -0.006338 0.579588 -0.037163 23 H -0.000524 -0.005945 -0.005143 -0.037163 0.597440 Mulliken charges: 1 1 C -0.248757 2 C -0.249856 3 C -0.280941 4 C 0.125311 5 C 0.212486 6 C 0.301457 7 C -0.578155 8 H 0.138061 9 H 0.117148 10 H 0.143080 11 H 0.095711 12 O -0.443357 13 C -0.484046 14 H 0.127194 15 H 0.143828 16 H 0.121583 17 H 0.101857 18 H 0.113470 19 H 0.104435 20 H 0.107327 21 H 0.111054 22 H 0.111735 23 H 0.109376 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027646 2 C -0.031475 3 C -0.063036 4 C 0.227167 5 C 0.212486 6 C 0.397168 7 C -0.179866 12 O -0.443357 13 C -0.091440 Electronic spatial extent (au): = 1242.1017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3477 Y= 2.4916 Z= 1.1937 Tot= 3.0740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.1385 YY= -63.0452 ZZ= -57.3318 XY= 3.2808 XZ= 1.4849 YZ= -3.0195 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0333 YY= -3.8734 ZZ= 1.8400 XY= 3.2808 XZ= 1.4849 YZ= -3.0195 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.8370 YYY= 6.8031 ZZZ= -2.6166 XYY= -5.2676 XXY= -1.1861 XXZ= -0.0144 XZZ= 1.2218 YZZ= 0.6783 YYZ= 5.7680 XYZ= -2.3196 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -884.6792 YYYY= -624.5433 ZZZZ= -228.1137 XXXY= -0.8781 XXXZ= 0.6468 YYYX= 7.6521 YYYZ= -11.7874 ZZZX= -0.3525 ZZZY= 4.0490 XXYY= -251.8574 XXZZ= -187.6874 YYZZ= -142.2567 XXYZ= 0.9986 YYXZ= 8.0374 ZZXY= 1.0511 N-N= 4.795073736118D+02 E-N=-1.862074962324D+03 KE= 3.865107911750D+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 -0.010183976 -0.006410769 0.002715838 2 6 -0.009607499 -0.004965625 0.006611617 3 6 -0.001191160 -0.011509445 0.008270619 4 6 0.014945825 -0.005282753 0.010646819 5 6 0.002533036 0.005617929 -0.000047319 6 6 -0.008003084 0.003742805 -0.010500991 7 6 0.002303698 0.004615727 -0.011881273 8 1 -0.005708046 0.011557021 0.004787139 9 1 0.011295946 -0.000203762 0.006933523 10 1 -0.004635699 -0.013044352 0.005501545 11 1 0.004162624 -0.009516568 -0.000791458 12 8 0.002414768 -0.001366065 -0.002118648 13 6 -0.003963142 0.015284015 0.003902299 14 1 -0.001553446 -0.000833421 -0.013242312 15 1 -0.007651204 -0.010254219 0.004302344 16 1 0.012024574 -0.002791592 0.002899692 17 1 -0.013225429 0.003681699 -0.006556975 18 1 -0.005017678 0.010377991 0.004060979 19 1 0.001504179 0.000237113 -0.012851536 20 1 0.005176326 -0.010167223 -0.004215080 21 1 0.006211762 0.011626379 -0.003762139 22 1 -0.005402296 0.009945600 0.002930268 23 1 0.013569922 -0.000340483 0.002405049 ------------------------------------------------------------------- Cartesian Forces: Max 0.015284015 RMS 0.007593048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014755811 RMS 0.004392612 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00275 0.00279 0.00454 0.00472 0.00553 Eigenvalues --- 0.00772 0.02196 0.02599 0.03588 0.04019 Eigenvalues --- 0.04465 0.04502 0.04625 0.04852 0.05245 Eigenvalues --- 0.05325 0.05381 0.05446 0.05453 0.05534 Eigenvalues --- 0.05873 0.06346 0.07215 0.08001 0.08102 Eigenvalues --- 0.08295 0.08938 0.11562 0.12955 0.14681 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16984 0.18563 0.20415 0.24960 Eigenvalues --- 0.26999 0.27874 0.28182 0.28775 0.28778 Eigenvalues --- 0.28802 0.29643 0.29722 0.31744 0.31888 Eigenvalues --- 0.31904 0.31913 0.31936 0.31967 0.31992 Eigenvalues --- 0.32051 0.32113 0.32119 0.32140 0.32143 Eigenvalues --- 0.32154 0.32282 0.99707 RFO step: Lambda=-8.82831707D-03 EMin= 2.75248709D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01908989 RMS(Int)= 0.00024857 Iteration 2 RMS(Cart)= 0.00027848 RMS(Int)= 0.00010713 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00010713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90019 -0.00216 0.00000 -0.00701 -0.00707 2.89312 R2 2.90406 0.00280 0.00000 0.00914 0.00915 2.91321 R3 2.10858 -0.01165 0.00000 -0.03542 -0.03542 2.07315 R4 2.10962 -0.01359 0.00000 -0.04142 -0.04142 2.06820 R5 2.89942 -0.00168 0.00000 -0.00653 -0.00659 2.89283 R6 2.10752 -0.01212 0.00000 -0.03682 -0.03682 2.07070 R7 2.11049 -0.01366 0.00000 -0.04168 -0.04168 2.06881 R8 2.90544 0.00297 0.00000 0.01024 0.01023 2.91567 R9 2.11003 -0.01220 0.00000 -0.03719 -0.03719 2.07283 R10 2.10904 -0.01286 0.00000 -0.03916 -0.03916 2.06988 R11 2.87956 0.00215 0.00000 0.00692 0.00698 2.88654 R12 2.90418 0.00055 0.00000 0.00184 0.00184 2.90602 R13 2.11315 -0.01476 0.00000 -0.04523 -0.04523 2.06792 R14 2.87948 0.00230 0.00000 0.00822 0.00827 2.88775 R15 2.28756 0.00291 0.00000 0.00289 0.00289 2.29045 R16 2.90469 -0.00536 0.00000 -0.01807 -0.01807 2.88661 R17 2.11019 -0.01013 0.00000 -0.03089 -0.03089 2.07930 R18 2.10563 -0.01370 0.00000 -0.04147 -0.04147 2.06416 R19 2.10588 -0.01305 0.00000 -0.03950 -0.03950 2.06637 R20 2.10637 -0.01475 0.00000 -0.04469 -0.04469 2.06168 R21 2.10582 -0.01327 0.00000 -0.04017 -0.04017 2.06565 R22 2.10626 -0.01350 0.00000 -0.04089 -0.04089 2.06537 R23 2.10331 -0.01264 0.00000 -0.03813 -0.03813 2.06518 A1 1.94686 0.00260 0.00000 0.01862 0.01853 1.96539 A2 1.90772 -0.00056 0.00000 -0.00217 -0.00205 1.90567 A3 1.91173 0.00081 0.00000 0.01516 0.01517 1.92690 A4 1.90798 -0.00118 0.00000 -0.01224 -0.01228 1.89570 A5 1.91815 -0.00162 0.00000 -0.00883 -0.00914 1.90901 A6 1.86974 -0.00017 0.00000 -0.01183 -0.01196 1.85779 A7 1.93286 -0.00059 0.00000 -0.00163 -0.00175 1.93111 A8 1.91662 -0.00061 0.00000 -0.00548 -0.00545 1.91118 A9 1.91444 0.00113 0.00000 0.00931 0.00935 1.92379 A10 1.92281 0.00060 0.00000 0.00217 0.00220 1.92501 A11 1.91438 0.00009 0.00000 0.00343 0.00344 1.91782 A12 1.86141 -0.00061 0.00000 -0.00794 -0.00793 1.85348 A13 1.96546 0.00071 0.00000 0.00788 0.00783 1.97329 A14 1.89007 0.00017 0.00000 0.00040 0.00043 1.89050 A15 1.92336 0.00057 0.00000 0.00930 0.00933 1.93269 A16 1.90011 -0.00047 0.00000 -0.00358 -0.00361 1.89650 A17 1.92150 -0.00083 0.00000 -0.00885 -0.00889 1.91261 A18 1.85989 -0.00019 0.00000 -0.00593 -0.00598 1.85391 A19 1.93831 0.00081 0.00000 0.00756 0.00767 1.94598 A20 1.96658 -0.00019 0.00000 0.00492 0.00487 1.97145 A21 1.88278 0.00112 0.00000 0.01635 0.01631 1.89908 A22 1.93278 -0.00056 0.00000 -0.00921 -0.00928 1.92351 A23 1.87035 -0.00177 0.00000 -0.02684 -0.02687 1.84348 A24 1.86835 0.00055 0.00000 0.00617 0.00590 1.87425 A25 2.04578 -0.00142 0.00000 -0.00293 -0.00330 2.04248 A26 2.10843 0.00110 0.00000 0.00418 0.00360 2.11203 A27 2.12797 0.00037 0.00000 0.00124 0.00066 2.12862 A28 1.93157 -0.00052 0.00000 0.00518 0.00519 1.93676 A29 1.93604 0.00449 0.00000 0.02864 0.02861 1.96465 A30 1.89524 -0.00235 0.00000 -0.02226 -0.02232 1.87292 A31 1.96948 -0.00285 0.00000 -0.01089 -0.01114 1.95834 A32 1.84573 0.00076 0.00000 -0.00918 -0.00924 1.83649 A33 1.88149 0.00024 0.00000 0.00569 0.00581 1.88729 A34 1.94084 -0.00001 0.00000 -0.00307 -0.00309 1.93775 A35 1.93867 -0.00299 0.00000 -0.01527 -0.01528 1.92340 A36 1.94631 0.00074 0.00000 0.00492 0.00493 1.95124 A37 1.87935 0.00145 0.00000 0.00755 0.00751 1.88686 A38 1.88551 -0.00097 0.00000 -0.01024 -0.01024 1.87527 A39 1.87004 0.00192 0.00000 0.01700 0.01703 1.88707 A40 1.93919 -0.00253 0.00000 -0.01738 -0.01737 1.92181 A41 1.93719 -0.00019 0.00000 0.00012 0.00008 1.93727 A42 1.95698 0.00170 0.00000 0.01120 0.01120 1.96819 A43 1.87505 0.00114 0.00000 0.00456 0.00452 1.87957 A44 1.87703 0.00019 0.00000 -0.00108 -0.00104 1.87599 A45 1.87476 -0.00024 0.00000 0.00295 0.00290 1.87766 D1 -1.01264 0.00043 0.00000 0.01877 0.01885 -0.99379 D2 1.11483 0.00038 0.00000 0.01676 0.01683 1.13166 D3 -3.12809 -0.00005 0.00000 0.00939 0.00946 -3.11863 D4 1.09939 0.00026 0.00000 0.01399 0.01401 1.11340 D5 -3.05633 0.00021 0.00000 0.01198 0.01199 -3.04434 D6 -1.01606 -0.00022 0.00000 0.00461 0.00462 -1.01144 D7 -3.14019 0.00019 0.00000 0.00718 0.00708 -3.13310 D8 -1.01272 0.00015 0.00000 0.00516 0.00506 -1.00765 D9 1.02755 -0.00028 0.00000 -0.00221 -0.00231 1.02524 D10 0.92104 -0.00051 0.00000 -0.02111 -0.02116 0.89987 D11 3.12102 -0.00127 0.00000 -0.01010 -0.00994 3.11108 D12 -1.09761 0.00022 0.00000 -0.00002 -0.00013 -1.09774 D13 -1.19084 -0.00070 0.00000 -0.02221 -0.02219 -1.21302 D14 1.00915 -0.00146 0.00000 -0.01120 -0.01096 0.99818 D15 3.07370 0.00003 0.00000 -0.00112 -0.00115 3.07254 D16 3.04487 0.00114 0.00000 0.00448 0.00434 3.04920 D17 -1.03833 0.00038 0.00000 0.01548 0.01556 -1.02277 D18 1.02622 0.00187 0.00000 0.02557 0.02537 1.05159 D19 0.98625 -0.00087 0.00000 -0.01397 -0.01401 0.97224 D20 -1.11585 -0.00083 0.00000 -0.01471 -0.01472 -1.13058 D21 3.13919 -0.00102 0.00000 -0.01294 -0.01293 3.12625 D22 -1.13758 -0.00011 0.00000 -0.00745 -0.00747 -1.14505 D23 3.04350 -0.00007 0.00000 -0.00819 -0.00818 3.03532 D24 1.01535 -0.00026 0.00000 -0.00642 -0.00639 1.00896 D25 3.10174 0.00022 0.00000 -0.00112 -0.00115 3.10058 D26 0.99963 0.00026 0.00000 -0.00185 -0.00186 0.99777 D27 -1.02852 0.00007 0.00000 -0.00008 -0.00007 -1.02859 D28 -0.86426 -0.00030 0.00000 0.00482 0.00481 -0.85945 D29 1.31564 -0.00057 0.00000 0.00225 0.00223 1.31786 D30 -2.90902 0.00072 0.00000 0.02326 0.02326 -2.88576 D31 1.23206 0.00004 0.00000 0.00791 0.00788 1.23994 D32 -2.87123 -0.00023 0.00000 0.00534 0.00530 -2.86593 D33 -0.81270 0.00106 0.00000 0.02635 0.02633 -0.78637 D34 -3.01823 -0.00093 0.00000 -0.00631 -0.00628 -3.02451 D35 -0.83833 -0.00119 0.00000 -0.00888 -0.00886 -0.84719 D36 1.22019 0.00009 0.00000 0.01213 0.01217 1.23237 D37 0.81318 -0.00100 0.00000 -0.01787 -0.01786 0.79532 D38 -2.37585 0.00009 0.00000 0.04052 0.04056 -2.33529 D39 -1.38563 -0.00093 0.00000 -0.02303 -0.02295 -1.40857 D40 1.70853 0.00016 0.00000 0.03535 0.03547 1.74400 D41 2.86551 -0.00026 0.00000 -0.01002 -0.01015 2.85536 D42 -0.32351 0.00083 0.00000 0.04836 0.04826 -0.27525 D43 1.02356 0.00042 0.00000 0.00992 0.00990 1.03346 D44 3.10883 0.00006 0.00000 0.00429 0.00429 3.11312 D45 -1.07754 0.00077 0.00000 0.01575 0.01578 -1.06177 D46 -3.07671 0.00090 0.00000 0.01648 0.01649 -3.06023 D47 -0.99144 0.00054 0.00000 0.01085 0.01087 -0.98057 D48 1.10537 0.00126 0.00000 0.02231 0.02236 1.12773 D49 -1.04344 -0.00120 0.00000 -0.01692 -0.01697 -1.06041 D50 1.04184 -0.00156 0.00000 -0.02255 -0.02259 1.01925 D51 3.13865 -0.00084 0.00000 -0.01109 -0.01110 3.12755 D52 -0.84435 0.00226 0.00000 0.02938 0.02928 -0.81507 D53 -3.02551 -0.00112 0.00000 -0.00429 -0.00424 -3.02975 D54 1.20494 -0.00036 0.00000 0.00040 0.00030 1.20523 D55 2.34524 0.00114 0.00000 -0.02979 -0.02982 2.31543 D56 0.16408 -0.00225 0.00000 -0.06346 -0.06334 0.10075 D57 -1.88866 -0.00148 0.00000 -0.05876 -0.05880 -1.94745 D58 -1.09937 -0.00038 0.00000 -0.00650 -0.00645 -1.10582 D59 0.99342 -0.00055 0.00000 -0.00923 -0.00915 0.98427 D60 3.07806 0.00036 0.00000 0.00529 0.00534 3.08340 D61 1.07937 0.00027 0.00000 0.01441 0.01443 1.09379 D62 -3.11104 0.00010 0.00000 0.01169 0.01173 -3.09931 D63 -1.02639 0.00101 0.00000 0.02620 0.02622 -1.00017 D64 3.11095 -0.00026 0.00000 0.00057 0.00048 3.11143 D65 -1.07945 -0.00043 0.00000 -0.00215 -0.00222 -1.08167 D66 1.00520 0.00048 0.00000 0.01236 0.01227 1.01747 Item Value Threshold Converged? Maximum Force 0.014756 0.000450 NO RMS Force 0.004393 0.000300 NO Maximum Displacement 0.067489 0.001800 NO RMS Displacement 0.019069 0.001200 NO Predicted change in Energy=-4.645033D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009650 -0.001104 0.011842 2 6 0 -0.007684 -0.013487 1.542762 3 6 0 1.425430 -0.000946 2.080758 4 6 0 2.258432 1.186077 1.553845 5 6 0 2.149456 1.316260 0.035817 6 6 0 0.751807 1.205463 -0.572045 7 6 0 0.785713 1.194020 -2.099157 8 1 0 1.329084 0.323134 -2.472565 9 1 0 -0.231303 1.157292 -2.499185 10 1 0 1.276201 2.082215 -2.500158 11 1 0 0.222948 2.114325 -0.248040 12 8 0 3.134981 1.487905 -0.648546 13 6 0 1.896102 2.519516 2.228740 14 1 0 2.053979 2.449580 3.308112 15 1 0 2.523641 3.331743 1.853219 16 1 0 0.853879 2.805849 2.067185 17 1 0 3.316065 0.993068 1.757915 18 1 0 1.915181 -0.934853 1.778858 19 1 0 1.428428 0.005928 3.176065 20 1 0 -0.561507 0.855095 1.916327 21 1 0 -0.537331 -0.896432 1.914779 22 1 0 0.458386 -0.922308 -0.356775 23 1 0 -1.035914 -0.001418 -0.368405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530972 0.000000 3 C 2.517910 1.530821 0.000000 4 C 2.988540 2.564052 1.542904 0.000000 5 C 2.529379 2.948281 2.537918 1.527493 0.000000 6 C 1.541605 2.556380 2.991079 2.605706 1.528134 7 C 2.552888 3.918051 4.394186 3.938704 2.536306 8 H 2.840707 4.245364 4.565858 4.221415 2.819803 9 H 2.774214 4.214031 5.006212 4.756749 3.481310 10 H 3.507673 4.731335 5.034543 4.266472 2.789342 11 H 2.143987 2.790654 3.368031 2.872565 2.104499 12 O 3.541464 4.114894 3.548006 2.389553 1.212054 13 C 3.860058 3.242079 2.568299 1.537799 2.514145 14 H 4.596718 3.665190 2.811858 2.171564 3.464310 15 H 4.573413 4.206490 3.516342 2.182623 2.739551 16 H 3.584564 2.994322 2.864428 2.204529 2.832641 17 H 3.885554 3.479476 2.160276 1.094296 2.105007 18 H 2.774745 2.145243 1.096896 2.160277 2.856674 19 H 3.475691 2.174965 1.095332 2.171003 3.478219 20 H 2.159789 1.095767 2.169738 2.862342 3.331413 21 H 2.168232 1.094766 2.163764 3.504769 3.955417 22 H 1.097066 2.156714 2.779505 3.366886 2.832848 23 H 1.094443 2.170244 3.472263 3.994735 3.470771 6 7 8 9 10 6 C 0.000000 7 C 1.527531 0.000000 8 H 2.173414 1.092305 0.000000 9 H 2.163953 1.093477 1.769558 0.000000 10 H 2.182041 1.090995 1.760092 1.768630 0.000000 11 H 1.100319 2.142498 3.062747 2.487953 2.486445 12 O 2.401071 2.776635 2.818689 3.855651 2.690119 13 C 3.298566 4.660535 5.219949 5.360483 4.789362 14 H 4.277744 5.694162 6.201893 6.373164 5.871618 15 H 3.679996 4.817834 5.402880 5.591188 4.697800 16 H 3.088234 4.467778 5.196059 4.974645 4.643558 17 H 3.471202 4.617366 4.721639 5.543797 4.845459 18 H 3.385430 4.565829 4.472208 5.223611 5.274559 19 H 3.993123 5.445421 5.658402 6.024019 6.045961 20 H 2.835410 4.248998 4.808294 4.438142 4.938455 21 H 3.502019 4.715094 4.921344 4.877962 5.626091 22 H 2.158668 2.760775 2.604958 3.064364 3.780221 23 H 2.166560 2.782607 3.182144 2.555432 3.772503 11 12 13 14 15 11 H 0.000000 12 O 3.005453 0.000000 13 C 3.016299 3.298153 0.000000 14 H 4.013887 4.212900 1.093097 0.000000 15 H 3.345233 3.167381 1.092947 1.765080 0.000000 16 H 2.497308 3.783596 1.092847 1.762687 1.763647 17 H 3.853368 2.463475 2.137291 2.473337 2.471117 18 H 4.033541 3.640049 3.483593 3.716485 4.310405 19 H 4.197978 4.442547 2.726586 2.525903 3.743055 20 H 2.624027 4.543462 2.984584 3.364553 3.956755 21 H 3.784239 5.073616 4.205813 4.455565 5.220230 22 H 3.047687 3.613644 4.538509 5.229430 5.219799 23 H 2.464871 4.437672 4.658002 5.391809 5.358732 16 17 18 19 20 16 H 0.000000 17 H 3.073138 0.000000 18 H 3.899018 2.383231 0.000000 19 H 3.065824 2.559056 1.753334 0.000000 20 H 2.414853 3.883258 3.058888 2.503571 0.000000 21 H 3.957976 4.294586 2.456576 2.503858 1.751694 22 H 4.464432 4.038181 2.585215 3.779360 3.060447 23 H 4.169432 4.944690 3.767095 4.316978 2.485694 21 22 23 21 H 0.000000 22 H 2.480339 0.000000 23 H 2.502511 1.755309 0.000000 Stoichiometry C8H14O Framework group C1[X(C8H14O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673796 1.600224 -0.038079 2 6 0 -0.839439 1.808486 0.064977 3 6 0 -1.587270 0.736856 -0.732375 4 6 0 -1.214623 -0.699915 -0.311214 5 6 0 0.299733 -0.891882 -0.255440 6 6 0 1.113158 0.200952 0.436837 7 6 0 2.617682 -0.021027 0.293719 8 1 0 2.921588 0.017993 -0.754731 9 1 0 3.166941 0.753628 0.835859 10 1 0 2.923177 -0.991778 0.686895 11 1 0 0.855170 0.121279 1.503512 12 8 0 0.824457 -1.865365 -0.751493 13 6 0 -1.852634 -1.118064 1.024045 14 1 0 -2.941935 -1.058736 0.955014 15 1 0 -1.591512 -2.148756 1.277074 16 1 0 -1.541468 -0.484377 1.858271 17 1 0 -1.571917 -1.395788 -1.076449 18 1 0 -1.344762 0.865354 -1.794382 19 1 0 -2.670464 0.875223 -0.646951 20 1 0 -1.141882 1.779140 1.117770 21 1 0 -1.110488 2.803297 -0.302987 22 1 0 0.985275 1.729535 -1.082021 23 1 0 1.204199 2.363127 0.540243 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0676024 1.5719313 1.0889372 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.4671927242 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 9.43D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199223/Gau-1654455.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999963 -0.000497 0.000608 -0.008620 Ang= -0.99 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) = -388.637555282 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0046 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 -0.000217722 -0.001755270 0.001611306 2 6 -0.000236082 0.000968269 -0.000231387 3 6 -0.000569893 -0.001640499 -0.000000976 4 6 0.002101341 0.000181315 0.001715997 5 6 0.000194547 -0.004348846 -0.000301158 6 6 -0.000660798 0.003259149 -0.002495199 7 6 -0.000941645 0.000205298 -0.001008127 8 1 0.000142352 0.000251756 0.000179242 9 1 0.000209718 -0.000168176 0.000378683 10 1 0.000355820 -0.000646509 0.000907318 11 1 -0.000333553 -0.000560924 0.000830468 12 8 0.000159788 0.000924873 0.000184358 13 6 -0.001129869 0.002679380 0.000843002 14 1 0.000059162 -0.000376399 -0.000192602 15 1 -0.000032423 -0.000753198 -0.000056564 16 1 0.000315523 -0.000674925 -0.000034541 17 1 -0.000828020 0.000312404 -0.000800743 18 1 0.000103048 0.000721400 0.000208657 19 1 0.000296467 0.000703829 -0.000587508 20 1 0.000049526 -0.000233261 0.000077367 21 1 0.000541649 0.000430909 -0.000568290 22 1 -0.000292431 0.000035337 -0.000228009 23 1 0.000713494 0.000484091 -0.000431294 ------------------------------------------------------------------- Cartesian Forces: Max 0.004348846 RMS 0.001039218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001192807 RMS 0.000383241 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.59D-03 DEPred=-4.65D-03 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 5.0454D-01 6.8856D-01 Trust test= 9.89D-01 RLast= 2.30D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00275 0.00279 0.00464 0.00472 0.00546 Eigenvalues --- 0.00780 0.02163 0.02572 0.03485 0.03956 Eigenvalues --- 0.04381 0.04452 0.04596 0.04829 0.05211 Eigenvalues --- 0.05276 0.05383 0.05527 0.05541 0.05579 Eigenvalues --- 0.05935 0.06409 0.07279 0.08002 0.08254 Eigenvalues --- 0.08369 0.09092 0.11664 0.13077 0.14763 Eigenvalues --- 0.15888 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16079 0.17097 0.18791 0.20450 0.24997 Eigenvalues --- 0.26982 0.27882 0.28102 0.28552 0.28777 Eigenvalues --- 0.28827 0.29551 0.29723 0.31021 0.31813 Eigenvalues --- 0.31903 0.31918 0.31935 0.31957 0.32013 Eigenvalues --- 0.32068 0.32074 0.32117 0.32140 0.32150 Eigenvalues --- 0.32268 0.32328 0.99696 RFO step: Lambda=-5.55030985D-04 EMin= 2.75269753D-03 Quartic linear search produced a step of 0.02341. Iteration 1 RMS(Cart)= 0.02719602 RMS(Int)= 0.00053831 Iteration 2 RMS(Cart)= 0.00074769 RMS(Int)= 0.00033813 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00033813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89312 -0.00030 -0.00017 0.00052 0.00017 2.89329 R2 2.91321 0.00041 0.00021 0.00164 0.00182 2.91503 R3 2.07315 -0.00008 -0.00083 -0.00229 -0.00312 2.07003 R4 2.06820 -0.00052 -0.00097 -0.00406 -0.00503 2.06317 R5 2.89283 0.00010 -0.00015 0.00276 0.00242 2.89525 R6 2.07070 -0.00018 -0.00086 -0.00272 -0.00358 2.06712 R7 2.06881 -0.00080 -0.00098 -0.00498 -0.00596 2.06285 R8 2.91567 -0.00039 0.00024 -0.00029 -0.00004 2.91563 R9 2.07283 -0.00063 -0.00087 -0.00415 -0.00502 2.06781 R10 2.06988 -0.00058 -0.00092 -0.00413 -0.00504 2.06483 R11 2.88654 0.00055 0.00016 0.00023 0.00058 2.88713 R12 2.90602 0.00119 0.00004 0.00434 0.00438 2.91040 R13 2.06792 -0.00101 -0.00106 -0.00585 -0.00691 2.06101 R14 2.88775 0.00074 0.00019 0.00026 0.00065 2.88840 R15 2.29045 0.00016 0.00007 0.00033 0.00040 2.29085 R16 2.88661 -0.00046 -0.00042 -0.00267 -0.00310 2.88352 R17 2.07930 -0.00006 -0.00072 -0.00197 -0.00270 2.07661 R18 2.06416 -0.00019 -0.00097 -0.00301 -0.00398 2.06018 R19 2.06637 -0.00033 -0.00092 -0.00333 -0.00425 2.06212 R20 2.06168 -0.00070 -0.00105 -0.00481 -0.00586 2.05583 R21 2.06565 -0.00016 -0.00094 -0.00282 -0.00376 2.06189 R22 2.06537 -0.00056 -0.00096 -0.00415 -0.00511 2.06027 R23 2.06518 -0.00047 -0.00089 -0.00370 -0.00459 2.06059 A1 1.96539 -0.00019 0.00043 -0.00259 -0.00243 1.96296 A2 1.90567 0.00019 -0.00005 0.00554 0.00564 1.91131 A3 1.92690 0.00051 0.00036 0.00408 0.00442 1.93132 A4 1.89570 0.00016 -0.00029 0.00199 0.00174 1.89744 A5 1.90901 -0.00057 -0.00021 -0.00782 -0.00790 1.90111 A6 1.85779 -0.00010 -0.00028 -0.00108 -0.00143 1.85636 A7 1.93111 0.00056 -0.00004 0.00788 0.00766 1.93877 A8 1.91118 0.00003 -0.00013 -0.00059 -0.00072 1.91046 A9 1.92379 -0.00043 0.00022 -0.00374 -0.00342 1.92036 A10 1.92501 -0.00019 0.00005 -0.00136 -0.00131 1.92370 A11 1.91782 -0.00013 0.00008 -0.00189 -0.00170 1.91612 A12 1.85348 0.00015 -0.00019 -0.00073 -0.00095 1.85253 A13 1.97329 -0.00019 0.00018 -0.00145 -0.00146 1.97183 A14 1.89050 0.00028 0.00001 0.00642 0.00654 1.89704 A15 1.93269 0.00040 0.00022 0.00139 0.00158 1.93427 A16 1.89650 -0.00008 -0.00008 -0.00122 -0.00130 1.89520 A17 1.91261 -0.00047 -0.00021 -0.00716 -0.00727 1.90534 A18 1.85391 0.00009 -0.00014 0.00243 0.00224 1.85614 A19 1.94598 -0.00036 0.00018 -0.01252 -0.01225 1.93373 A20 1.97145 -0.00027 0.00011 -0.00220 -0.00219 1.96926 A21 1.89908 0.00032 0.00038 0.00985 0.01018 1.90926 A22 1.92351 0.00034 -0.00022 0.00092 0.00065 1.92415 A23 1.84348 -0.00018 -0.00063 -0.00240 -0.00307 1.84041 A24 1.87425 0.00017 0.00014 0.00735 0.00749 1.88174 A25 2.04248 0.00032 -0.00008 -0.00660 -0.00826 2.03422 A26 2.11203 -0.00043 0.00008 0.00288 0.00052 2.11254 A27 2.12862 0.00011 0.00002 0.00491 0.00246 2.13108 A28 1.93676 -0.00061 0.00012 -0.01528 -0.01505 1.92170 A29 1.96465 0.00034 0.00067 0.00641 0.00706 1.97171 A30 1.87292 -0.00031 -0.00052 -0.00622 -0.00684 1.86608 A31 1.95834 0.00020 -0.00026 0.00343 0.00305 1.96139 A32 1.83649 0.00014 -0.00022 0.00259 0.00230 1.83879 A33 1.88729 0.00022 0.00014 0.00913 0.00929 1.89658 A34 1.93775 -0.00004 -0.00007 -0.00141 -0.00150 1.93625 A35 1.92340 -0.00008 -0.00036 0.00037 0.00001 1.92341 A36 1.95124 -0.00094 0.00012 -0.00642 -0.00632 1.94492 A37 1.88686 0.00020 0.00018 0.00311 0.00329 1.89015 A38 1.87527 0.00018 -0.00024 -0.00259 -0.00285 1.87242 A39 1.88707 0.00072 0.00040 0.00741 0.00781 1.89488 A40 1.92181 -0.00037 -0.00041 -0.00367 -0.00408 1.91773 A41 1.93727 -0.00046 0.00000 -0.00255 -0.00255 1.93471 A42 1.96819 -0.00055 0.00026 -0.00294 -0.00268 1.96550 A43 1.87957 0.00044 0.00011 0.00316 0.00326 1.88283 A44 1.87599 0.00041 -0.00002 0.00178 0.00174 1.87773 A45 1.87766 0.00063 0.00007 0.00479 0.00486 1.88252 D1 -0.99379 -0.00029 0.00044 0.00976 0.01030 -0.98349 D2 1.13166 -0.00014 0.00039 0.01279 0.01318 1.14484 D3 -3.11863 -0.00020 0.00022 0.00939 0.00965 -3.10898 D4 1.11340 -0.00007 0.00033 0.01442 0.01481 1.12821 D5 -3.04434 0.00007 0.00028 0.01745 0.01769 -3.02664 D6 -1.01144 0.00002 0.00011 0.01405 0.01416 -0.99728 D7 -3.13310 0.00021 0.00017 0.01873 0.01902 -3.11409 D8 -1.00765 0.00036 0.00012 0.02176 0.02190 -0.98576 D9 1.02524 0.00030 -0.00005 0.01836 0.01836 1.04360 D10 0.89987 -0.00005 -0.00050 0.02021 0.01989 0.91976 D11 3.11108 0.00001 -0.00023 0.01756 0.01740 3.12848 D12 -1.09774 0.00027 -0.00000 0.02853 0.02854 -1.06920 D13 -1.21302 -0.00028 -0.00052 0.01352 0.01315 -1.19987 D14 0.99818 -0.00022 -0.00026 0.01088 0.01067 1.00885 D15 3.07254 0.00004 -0.00003 0.02184 0.02180 3.09435 D16 3.04920 0.00006 0.00010 0.01797 0.01818 3.06738 D17 -1.02277 0.00011 0.00036 0.01532 0.01569 -1.00708 D18 1.05159 0.00038 0.00059 0.02629 0.02683 1.07842 D19 0.97224 0.00032 -0.00033 -0.01366 -0.01408 0.95816 D20 -1.13058 0.00036 -0.00034 -0.01562 -0.01603 -1.14660 D21 3.12625 -0.00013 -0.00030 -0.02306 -0.02347 3.10278 D22 -1.14505 0.00005 -0.00017 -0.01722 -0.01739 -1.16244 D23 3.03532 0.00008 -0.00019 -0.01918 -0.01934 3.01598 D24 1.00896 -0.00041 -0.00015 -0.02662 -0.02678 0.98218 D25 3.10058 0.00006 -0.00003 -0.01440 -0.01446 3.08613 D26 0.99777 0.00009 -0.00004 -0.01636 -0.01640 0.98136 D27 -1.02859 -0.00039 -0.00000 -0.02381 -0.02384 -1.05244 D28 -0.85945 -0.00003 0.00011 -0.01307 -0.01309 -0.87255 D29 1.31786 -0.00007 0.00005 -0.02343 -0.02342 1.29445 D30 -2.88576 0.00020 0.00054 -0.00894 -0.00843 -2.89419 D31 1.23994 0.00014 0.00018 -0.00674 -0.00667 1.23327 D32 -2.86593 0.00010 0.00012 -0.01710 -0.01700 -2.88292 D33 -0.78637 0.00037 0.00062 -0.00262 -0.00201 -0.78838 D34 -3.02451 -0.00006 -0.00015 -0.00843 -0.00867 -3.03318 D35 -0.84719 -0.00010 -0.00021 -0.01879 -0.01899 -0.86618 D36 1.23237 0.00017 0.00029 -0.00431 -0.00401 1.22836 D37 0.79532 0.00060 -0.00042 0.05441 0.05392 0.84924 D38 -2.33529 -0.00042 0.00095 -0.06677 -0.06571 -2.40100 D39 -1.40857 0.00096 -0.00054 0.06593 0.06529 -1.34329 D40 1.74400 -0.00005 0.00083 -0.05525 -0.05434 1.68966 D41 2.85536 0.00069 -0.00024 0.05817 0.05786 2.91322 D42 -0.27525 -0.00032 0.00113 -0.06301 -0.06177 -0.33702 D43 1.03346 0.00024 0.00023 0.01675 0.01694 1.05040 D44 3.11312 0.00025 0.00010 0.01670 0.01676 3.12988 D45 -1.06177 0.00034 0.00037 0.01901 0.01933 -1.04244 D46 -3.06023 -0.00017 0.00039 -0.00074 -0.00031 -3.06054 D47 -0.98057 -0.00016 0.00025 -0.00079 -0.00049 -0.98106 D48 1.12773 -0.00007 0.00052 0.00151 0.00208 1.12981 D49 -1.06041 -0.00012 -0.00040 0.00092 0.00052 -1.05989 D50 1.01925 -0.00010 -0.00053 0.00087 0.00034 1.01959 D51 3.12755 -0.00001 -0.00026 0.00317 0.00291 3.13045 D52 -0.81507 -0.00045 0.00069 -0.05734 -0.05663 -0.87170 D53 -3.02975 -0.00058 -0.00010 -0.05640 -0.05645 -3.08620 D54 1.20523 -0.00103 0.00001 -0.07067 -0.07061 1.13462 D55 2.31543 0.00057 -0.00070 0.06506 0.06436 2.37979 D56 0.10075 0.00044 -0.00148 0.06600 0.06454 0.16529 D57 -1.94745 -0.00001 -0.00138 0.05173 0.05038 -1.89707 D58 -1.10582 -0.00005 -0.00015 0.01377 0.01362 -1.09220 D59 0.98427 0.00013 -0.00021 0.01699 0.01677 1.00104 D60 3.08340 0.00038 0.00013 0.02236 0.02246 3.10587 D61 1.09379 -0.00042 0.00034 0.00109 0.00145 1.09524 D62 -3.09931 -0.00024 0.00027 0.00431 0.00460 -3.09471 D63 -1.00017 0.00000 0.00061 0.00967 0.01029 -0.98988 D64 3.11143 -0.00001 0.00001 0.01172 0.01173 3.12316 D65 -1.08167 0.00017 -0.00005 0.01494 0.01488 -1.06679 D66 1.01747 0.00042 0.00029 0.02030 0.02057 1.03804 Item Value Threshold Converged? Maximum Force 0.001193 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.116613 0.001800 NO RMS Displacement 0.027487 0.001200 NO Predicted change in Energy=-2.948601D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007064 -0.005358 0.014835 2 6 0 -0.001975 -0.021804 1.545799 3 6 0 1.429239 -0.007142 2.092375 4 6 0 2.266448 1.172987 1.556774 5 6 0 2.168564 1.260733 0.034638 6 6 0 0.763725 1.198765 -0.564382 7 6 0 0.781397 1.216430 -2.090070 8 1 0 1.295617 0.339511 -2.483930 9 1 0 -0.238255 1.219001 -2.478755 10 1 0 1.299767 2.093520 -2.471547 11 1 0 0.255186 2.105385 -0.208021 12 8 0 3.148467 1.485197 -0.642850 13 6 0 1.877172 2.519790 2.194386 14 1 0 2.027842 2.476385 3.274167 15 1 0 2.495326 3.327795 1.802404 16 1 0 0.833434 2.781284 2.017625 17 1 0 3.321095 0.995148 1.770283 18 1 0 1.922533 -0.941801 1.808776 19 1 0 1.427660 0.020680 3.184683 20 1 0 -0.558973 0.841470 1.921391 21 1 0 -0.528317 -0.905273 1.911951 22 1 0 0.447279 -0.927944 -0.362444 23 1 0 -1.029844 0.012165 -0.366740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531061 0.000000 3 C 2.525697 1.532101 0.000000 4 C 2.989135 2.563863 1.542884 0.000000 5 C 2.517287 2.939345 2.527527 1.527802 0.000000 6 C 1.542569 2.555182 2.992571 2.599644 1.528475 7 C 2.558332 3.920005 4.405641 3.937859 2.537829 8 H 2.838968 4.248884 4.591361 4.238453 2.820261 9 H 2.787560 4.218111 5.017887 4.749858 3.480181 10 H 3.506450 4.723156 5.025826 4.243728 2.780163 11 H 2.138615 2.768926 3.336614 2.833557 2.105549 12 O 3.551293 4.121472 3.558691 2.390352 1.212265 13 C 3.831079 3.226695 2.568353 1.540118 2.516873 14 H 4.574182 3.653541 2.814759 2.169152 3.462971 15 H 4.535115 4.185949 3.513179 2.180807 2.739437 16 H 3.533126 2.962740 2.852348 2.202847 2.833176 17 H 3.893488 3.482439 2.165052 1.090639 2.100316 18 H 2.796158 2.149252 1.094238 2.157339 2.838882 19 H 3.479518 2.175224 1.092663 2.163669 3.465466 20 H 2.157934 1.093873 2.168493 2.868075 3.342914 21 H 2.163470 1.091613 2.161300 3.500861 3.935613 22 H 1.095414 2.159702 2.799689 3.377379 2.812615 23 H 1.091781 2.171515 3.477745 3.989105 3.456854 6 7 8 9 10 6 C 0.000000 7 C 1.525892 0.000000 8 H 2.169306 1.090200 0.000000 9 H 2.160832 1.091226 1.768133 0.000000 10 H 2.173754 1.087897 1.754059 1.769279 0.000000 11 H 1.098893 2.146915 3.062772 2.487044 2.492958 12 O 2.403164 2.787418 2.852231 3.861515 2.670558 13 C 3.255100 4.610426 5.194080 5.292006 4.720809 14 H 4.238487 5.649438 6.185311 6.309701 5.804301 15 H 3.623933 4.748343 5.361138 5.499799 4.606457 16 H 3.029189 4.395979 5.141971 4.879208 4.565430 17 H 3.468755 4.626159 4.757179 5.547378 4.825485 18 H 3.399521 4.600125 4.523507 5.265073 5.284144 19 H 3.985497 5.447062 5.679108 6.023767 6.025443 20 H 2.838355 4.246058 4.806072 4.427942 4.931577 21 H 3.496938 4.715204 4.919349 4.886202 5.616912 22 H 2.159585 2.773927 2.612819 3.091618 3.782103 23 H 2.159623 2.775016 3.161869 2.558060 3.766874 11 12 13 14 15 11 H 0.000000 12 O 2.990784 0.000000 13 C 2.928162 3.276658 0.000000 14 H 3.924996 4.193004 1.091106 0.000000 15 H 3.248742 3.130660 1.090246 1.763385 0.000000 16 H 2.396813 3.757306 1.090419 1.760248 1.762634 17 H 3.813937 2.468433 2.142268 2.475528 2.474706 18 H 4.016573 3.661107 3.483298 3.720546 4.307851 19 H 4.151040 4.444772 2.725491 2.529568 3.740002 20 H 2.606671 4.553551 2.970873 3.345827 3.940140 21 H 3.764601 5.075441 4.194902 4.452549 5.203199 22 H 3.043326 3.632946 4.524251 5.226144 5.195419 23 H 2.461313 4.438958 4.615008 5.355188 5.303339 16 17 18 19 20 16 H 0.000000 17 H 3.072445 0.000000 18 H 3.884729 2.389399 0.000000 19 H 3.055497 2.556407 1.750540 0.000000 20 H 2.389756 3.886049 3.057877 2.493253 0.000000 21 H 3.931442 4.295305 2.453293 2.510594 1.747038 22 H 4.424050 4.062712 2.625027 3.800414 3.059293 23 H 4.101831 4.946089 3.789388 4.318797 2.478914 21 22 23 21 H 0.000000 22 H 2.474909 0.000000 23 H 2.507121 1.750919 0.000000 Stoichiometry C8H14O Framework group C1[X(C8H14O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641312 1.612608 -0.045809 2 6 0 -0.875359 1.792809 0.060888 3 6 0 -1.616135 0.706006 -0.724889 4 6 0 -1.206041 -0.722408 -0.310223 5 6 0 0.314607 -0.869971 -0.304263 6 6 0 1.103781 0.217909 0.423719 7 6 0 2.612050 0.019451 0.305046 8 1 0 2.933049 0.085179 -0.734751 9 1 0 3.139058 0.786089 0.875398 10 1 0 2.914887 -0.957524 0.675626 11 1 0 0.819034 0.125757 1.481071 12 8 0 0.848211 -1.861177 -0.754110 13 6 0 -1.787251 -1.138734 1.053901 14 1 0 -2.877356 -1.109961 1.017078 15 1 0 -1.487711 -2.155420 1.309363 16 1 0 -1.467526 -0.482391 1.863841 17 1 0 -1.563929 -1.432895 -1.056291 18 1 0 -1.401229 0.835237 -1.790004 19 1 0 -2.697639 0.815254 -0.613861 20 1 0 -1.172264 1.767180 1.113385 21 1 0 -1.161889 2.778174 -0.311369 22 1 0 0.954375 1.755035 -1.085827 23 1 0 1.161670 2.373677 0.538990 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0623818 1.5789446 1.0956382 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.9701253042 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 9.48D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199223/Gau-1654455.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999952 0.001020 -0.003320 -0.009201 Ang= 1.13 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) = -388.637201537 A.U. after 10 cycles NFock= 10 Conv=0.50D-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 0.000211522 -0.000136762 0.000354059 2 6 0.000861545 0.000861462 -0.000833248 3 6 -0.000016628 0.000473740 0.000028863 4 6 -0.000936278 -0.003825366 -0.000995392 5 6 -0.001614405 0.013470146 0.000957250 6 6 0.001026832 -0.003779475 -0.000976902 7 6 -0.000780297 -0.000183142 0.001089459 8 1 0.000472079 -0.001101640 -0.000454119 9 1 -0.000857230 -0.000047026 -0.000503273 10 1 0.000710923 0.001105039 -0.000242493 11 1 0.000571065 0.000363739 0.000332640 12 8 0.000706934 -0.004612650 -0.000488704 13 6 0.000126015 -0.000105670 -0.000758012 14 1 0.000299788 -0.000345269 0.001019892 15 1 0.000710302 0.000671515 -0.000447970 16 1 -0.000672755 -0.000085503 -0.000111066 17 1 0.001109239 -0.000232905 0.000817851 18 1 0.000399200 -0.000825866 -0.000268584 19 1 -0.000440775 -0.000181884 0.001177577 20 1 -0.000421122 0.000702902 0.000368728 21 1 -0.000413482 -0.001136989 0.000331587 22 1 0.000320917 -0.000842448 -0.000266564 23 1 -0.001373389 -0.000205949 -0.000131578 ------------------------------------------------------------------- Cartesian Forces: Max 0.013470146 RMS 0.001949944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001736459 RMS 0.000625678 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 3.54D-04 DEPred=-2.95D-04 R=-1.20D+00 Trust test=-1.20D+00 RLast= 2.43D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00271 0.00278 0.00466 0.00511 0.00605 Eigenvalues --- 0.01669 0.02209 0.03412 0.03483 0.03886 Eigenvalues --- 0.04315 0.04517 0.04662 0.04844 0.05064 Eigenvalues --- 0.05294 0.05394 0.05530 0.05573 0.05582 Eigenvalues --- 0.05946 0.06348 0.07306 0.08075 0.08152 Eigenvalues --- 0.08343 0.09051 0.11590 0.12916 0.14347 Eigenvalues --- 0.15326 0.16000 0.16000 0.16000 0.16021 Eigenvalues --- 0.16070 0.16991 0.18686 0.20528 0.24249 Eigenvalues --- 0.25020 0.27130 0.27945 0.28296 0.28795 Eigenvalues --- 0.28923 0.29315 0.29708 0.30412 0.31800 Eigenvalues --- 0.31902 0.31928 0.31952 0.31968 0.32012 Eigenvalues --- 0.32042 0.32070 0.32118 0.32140 0.32149 Eigenvalues --- 0.32212 0.32319 0.99666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.00044830D-03. DidBck=T Rises=T En-DIIS coefs: 0.40340 0.59660 Iteration 1 RMS(Cart)= 0.01437001 RMS(Int)= 0.00036790 Iteration 2 RMS(Cart)= 0.00039190 RMS(Int)= 0.00008097 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89329 0.00005 -0.00010 -0.00148 -0.00167 2.89161 R2 2.91503 0.00109 -0.00109 0.00251 0.00143 2.91647 R3 2.07003 0.00094 0.00186 -0.00088 0.00099 2.07102 R4 2.06317 0.00133 0.00300 -0.00199 0.00101 2.06417 R5 2.89525 0.00003 -0.00144 0.00050 -0.00102 2.89423 R6 2.06712 0.00089 0.00214 -0.00128 0.00085 2.06797 R7 2.06285 0.00123 0.00355 -0.00289 0.00066 2.06351 R8 2.91563 0.00061 0.00002 0.00030 0.00031 2.91593 R9 2.06781 0.00096 0.00300 -0.00247 0.00053 2.06834 R10 2.06483 0.00117 0.00301 -0.00222 0.00079 2.06562 R11 2.88713 0.00056 -0.00035 0.00280 0.00255 2.88967 R12 2.91040 -0.00012 -0.00262 0.00365 0.00103 2.91144 R13 2.06101 0.00127 0.00412 -0.00359 0.00053 2.06154 R14 2.88840 0.00020 -0.00039 0.00237 0.00207 2.89047 R15 2.29085 -0.00001 -0.00024 0.00027 0.00003 2.29088 R16 2.88352 0.00010 0.00185 -0.00212 -0.00027 2.88324 R17 2.07661 0.00014 0.00161 -0.00141 0.00020 2.07681 R18 2.06018 0.00127 0.00237 -0.00114 0.00123 2.06141 R19 2.06212 0.00098 0.00254 -0.00172 0.00082 2.06294 R20 2.05583 0.00132 0.00349 -0.00265 0.00084 2.05667 R21 2.06189 0.00106 0.00224 -0.00119 0.00106 2.06295 R22 2.06027 0.00106 0.00305 -0.00235 0.00070 2.06096 R23 2.06059 0.00064 0.00274 -0.00238 0.00035 2.06095 A1 1.96296 -0.00004 0.00145 -0.00179 -0.00027 1.96269 A2 1.91131 -0.00010 -0.00336 0.00417 0.00083 1.91213 A3 1.93132 -0.00018 -0.00264 0.00280 0.00012 1.93143 A4 1.89744 0.00009 -0.00104 0.00225 0.00118 1.89862 A5 1.90111 0.00025 0.00471 -0.00624 -0.00154 1.89957 A6 1.85636 -0.00002 0.00085 -0.00118 -0.00030 1.85606 A7 1.93877 -0.00001 -0.00457 0.00324 -0.00124 1.93753 A8 1.91046 0.00018 0.00043 0.00186 0.00225 1.91271 A9 1.92036 -0.00014 0.00204 -0.00399 -0.00197 1.91840 A10 1.92370 0.00006 0.00078 0.00089 0.00164 1.92534 A11 1.91612 -0.00015 0.00101 -0.00256 -0.00158 1.91454 A12 1.85253 0.00006 0.00056 0.00042 0.00100 1.85353 A13 1.97183 0.00007 0.00087 -0.00045 0.00045 1.97228 A14 1.89704 -0.00020 -0.00390 0.00445 0.00059 1.89764 A15 1.93427 -0.00017 -0.00094 0.00070 -0.00029 1.93399 A16 1.89520 0.00002 0.00078 -0.00122 -0.00047 1.89473 A17 1.90534 0.00024 0.00434 -0.00527 -0.00093 1.90441 A18 1.85614 0.00003 -0.00133 0.00198 0.00066 1.85680 A19 1.93373 0.00054 0.00731 -0.00217 0.00529 1.93902 A20 1.96926 0.00035 0.00130 -0.00155 -0.00030 1.96897 A21 1.90926 -0.00037 -0.00607 0.00409 -0.00199 1.90727 A22 1.92415 -0.00079 -0.00039 -0.00086 -0.00123 1.92292 A23 1.84041 0.00038 0.00183 -0.00271 -0.00097 1.83944 A24 1.88174 -0.00013 -0.00447 0.00337 -0.00105 1.88069 A25 2.03422 -0.00005 0.00493 0.00211 0.00715 2.04137 A26 2.11254 0.00010 -0.00031 -0.00049 -0.00134 2.11120 A27 2.13108 0.00024 -0.00147 0.00154 -0.00047 2.13060 A28 1.92170 0.00048 0.00898 -0.00532 0.00385 1.92555 A29 1.97171 -0.00068 -0.00421 0.00247 -0.00184 1.96988 A30 1.86608 0.00025 0.00408 -0.00458 -0.00046 1.86561 A31 1.96139 0.00042 -0.00182 0.00224 0.00030 1.96169 A32 1.83879 -0.00070 -0.00137 -0.00178 -0.00308 1.83571 A33 1.89658 0.00022 -0.00554 0.00655 0.00104 1.89763 A34 1.93625 -0.00001 0.00089 -0.00127 -0.00037 1.93588 A35 1.92341 0.00030 -0.00001 0.00101 0.00100 1.92440 A36 1.94492 -0.00036 0.00377 -0.00635 -0.00258 1.94235 A37 1.89015 -0.00015 -0.00196 0.00237 0.00041 1.89056 A38 1.87242 0.00016 0.00170 -0.00199 -0.00027 1.87215 A39 1.89488 0.00006 -0.00466 0.00655 0.00189 1.89677 A40 1.91773 -0.00043 0.00244 -0.00412 -0.00168 1.91605 A41 1.93471 -0.00009 0.00152 -0.00232 -0.00080 1.93391 A42 1.96550 -0.00017 0.00160 -0.00291 -0.00131 1.96419 A43 1.88283 0.00023 -0.00194 0.00306 0.00111 1.88394 A44 1.87773 0.00027 -0.00104 0.00192 0.00088 1.87861 A45 1.88252 0.00024 -0.00290 0.00490 0.00200 1.88452 D1 -0.98349 -0.00017 -0.00615 -0.00342 -0.00955 -0.99304 D2 1.14484 0.00003 -0.00787 0.00108 -0.00679 1.13805 D3 -3.10898 0.00012 -0.00576 0.00037 -0.00541 -3.11439 D4 1.12821 -0.00014 -0.00884 0.00114 -0.00766 1.12055 D5 -3.02664 0.00005 -0.01056 0.00564 -0.00490 -3.03154 D6 -0.99728 0.00015 -0.00845 0.00493 -0.00351 -1.00080 D7 -3.11409 -0.00033 -0.01134 0.00387 -0.00746 -3.12155 D8 -0.98576 -0.00014 -0.01306 0.00836 -0.00470 -0.99046 D9 1.04360 -0.00004 -0.01095 0.00765 -0.00332 1.04029 D10 0.91976 -0.00038 -0.01186 0.00498 -0.00679 0.91297 D11 3.12848 0.00004 -0.01038 0.00561 -0.00473 3.12375 D12 -1.06920 0.00007 -0.01703 0.01215 -0.00482 -1.07403 D13 -1.19987 -0.00030 -0.00785 -0.00067 -0.00847 -1.20835 D14 1.00885 0.00012 -0.00636 -0.00004 -0.00641 1.00244 D15 3.09435 0.00016 -0.01301 0.00650 -0.00651 3.08784 D16 3.06738 -0.00045 -0.01084 0.00287 -0.00792 3.05946 D17 -1.00708 -0.00004 -0.00936 0.00350 -0.00586 -1.01295 D18 1.07842 -0.00000 -0.01601 0.01004 -0.00596 1.07246 D19 0.95816 0.00016 0.00840 -0.00151 0.00687 0.96503 D20 -1.14660 0.00021 0.00956 -0.00276 0.00676 -1.13984 D21 3.10278 0.00039 0.01400 -0.00820 0.00578 3.10856 D22 -1.16244 -0.00011 0.01038 -0.00662 0.00375 -1.15869 D23 3.01598 -0.00005 0.01154 -0.00788 0.00364 3.01962 D24 0.98218 0.00013 0.01598 -0.01331 0.00266 0.98484 D25 3.08613 -0.00013 0.00862 -0.00613 0.00251 3.08864 D26 0.98136 -0.00007 0.00979 -0.00738 0.00240 0.98376 D27 -1.05244 0.00011 0.01423 -0.01282 0.00141 -1.05102 D28 -0.87255 0.00054 0.00781 0.00404 0.01176 -0.86078 D29 1.29445 0.00018 0.01397 0.00008 0.01399 1.30843 D30 -2.89419 -0.00001 0.00503 0.00615 0.01109 -2.88310 D31 1.23327 0.00036 0.00398 0.00852 0.01248 1.24575 D32 -2.88292 -0.00000 0.01014 0.00457 0.01470 -2.86822 D33 -0.78838 -0.00020 0.00120 0.01063 0.01181 -0.77657 D34 -3.03318 0.00053 0.00517 0.00736 0.01251 -3.02067 D35 -0.86618 0.00017 0.01133 0.00341 0.01473 -0.85146 D36 1.22836 -0.00002 0.00239 0.00948 0.01183 1.24019 D37 0.84924 -0.00146 -0.03217 0.00382 -0.02833 0.82091 D38 -2.40100 0.00158 0.03920 0.03594 0.07509 -2.32591 D39 -1.34329 -0.00174 -0.03895 0.00803 -0.03089 -1.37417 D40 1.68966 0.00131 0.03242 0.04015 0.07253 1.76219 D41 2.91322 -0.00140 -0.03452 0.00598 -0.02852 2.88470 D42 -0.33702 0.00164 0.03685 0.03810 0.07489 -0.26213 D43 1.05040 -0.00022 -0.01011 0.01021 0.00004 1.05044 D44 3.12988 -0.00026 -0.01000 0.00991 -0.00015 3.12973 D45 -1.04244 -0.00015 -0.01153 0.01253 0.00094 -1.04150 D46 -3.06054 0.00016 0.00018 0.00556 0.00581 -3.05472 D47 -0.98106 0.00011 0.00029 0.00526 0.00562 -0.97543 D48 1.12981 0.00022 -0.00124 0.00788 0.00671 1.13652 D49 -1.05989 0.00012 -0.00031 0.00376 0.00344 -1.05645 D50 1.01959 0.00007 -0.00020 0.00346 0.00325 1.02284 D51 3.13045 0.00019 -0.00173 0.00608 0.00434 3.13479 D52 -0.87170 0.00142 0.03378 -0.00756 0.02619 -0.84551 D53 -3.08620 0.00162 0.03368 -0.00836 0.02535 -3.06085 D54 1.13462 0.00156 0.04213 -0.01636 0.02582 1.16045 D55 2.37979 -0.00165 -0.03840 -0.03991 -0.07841 2.30138 D56 0.16529 -0.00145 -0.03851 -0.04071 -0.07926 0.08603 D57 -1.89707 -0.00151 -0.03006 -0.04871 -0.07878 -1.97585 D58 -1.09220 -0.00012 -0.00812 0.01011 0.00193 -1.09027 D59 1.00104 -0.00011 -0.01000 0.01291 0.00286 1.00390 D60 3.10587 -0.00008 -0.01340 0.01766 0.00422 3.11008 D61 1.09524 0.00032 -0.00086 0.00673 0.00590 1.10114 D62 -3.09471 0.00033 -0.00274 0.00953 0.00683 -3.08788 D63 -0.98988 0.00036 -0.00614 0.01428 0.00819 -0.98169 D64 3.12316 -0.00016 -0.00700 0.00994 0.00295 3.12611 D65 -1.06679 -0.00015 -0.00888 0.01274 0.00387 -1.06292 D66 1.03804 -0.00011 -0.01227 0.01750 0.00523 1.04327 Item Value Threshold Converged? Maximum Force 0.001736 0.000450 NO RMS Force 0.000626 0.000300 NO Maximum Displacement 0.075990 0.001800 NO RMS Displacement 0.014233 0.001200 NO Predicted change in Energy=-5.222082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005457 -0.006335 0.011649 2 6 0 -0.002738 -0.017591 1.541781 3 6 0 1.427810 -0.001520 2.088542 4 6 0 2.263250 1.181912 1.557015 5 6 0 2.157421 1.290902 0.035430 6 6 0 0.755604 1.203631 -0.570272 7 6 0 0.779999 1.210801 -2.095806 8 1 0 1.304282 0.335204 -2.481059 9 1 0 -0.237891 1.202358 -2.490201 10 1 0 1.294817 2.089946 -2.478633 11 1 0 0.234731 2.106314 -0.221483 12 8 0 3.146014 1.444984 -0.649089 13 6 0 1.884227 2.523206 2.213463 14 1 0 2.046437 2.465817 3.291483 15 1 0 2.501424 3.333419 1.823508 16 1 0 0.838898 2.787903 2.050235 17 1 0 3.318963 0.998066 1.761413 18 1 0 1.923801 -0.934354 1.802569 19 1 0 1.425603 0.024133 3.181319 20 1 0 -0.562208 0.845233 1.916045 21 1 0 -0.526830 -0.902726 1.908180 22 1 0 0.456333 -0.926987 -0.362818 23 1 0 -1.028169 0.002606 -0.371925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530176 0.000000 3 C 2.523443 1.531559 0.000000 4 C 2.991173 2.563931 1.543046 0.000000 5 C 2.522187 2.940669 2.533368 1.529150 0.000000 6 C 1.543328 2.554845 2.995587 2.607454 1.529569 7 C 2.557289 3.918375 4.404333 3.942584 2.538873 8 H 2.836487 4.244527 4.583655 4.235868 2.823813 9 H 2.788228 4.219058 5.018841 4.757739 3.481978 10 H 3.505226 4.721132 5.025038 4.248393 2.775440 11 H 2.139001 2.770643 3.347031 2.851747 2.104195 12 O 3.531950 4.105324 3.541077 2.390686 1.212281 13 C 3.849347 3.235343 2.568689 1.540666 2.517347 14 H 4.591200 3.664409 2.813808 2.168824 3.463325 15 H 4.552059 4.192788 3.513504 2.180993 2.736318 16 H 3.560411 2.972822 2.851169 2.202555 2.835304 17 H 3.888735 3.480445 2.163942 1.090921 2.100940 18 H 2.791173 2.149422 1.094517 2.157337 2.851161 19 H 3.477883 2.174852 1.093080 2.163438 3.469420 20 H 2.159135 1.094324 2.169543 2.868007 3.336422 21 H 2.161522 1.091963 2.159935 3.500511 3.940101 22 H 1.095936 2.159918 2.794534 3.376116 2.823354 23 H 1.092314 2.171218 3.476456 3.993120 3.460293 6 7 8 9 10 6 C 0.000000 7 C 1.525746 0.000000 8 H 2.169406 1.090854 0.000000 9 H 2.161750 1.091659 1.769276 0.000000 10 H 2.172129 1.088342 1.754769 1.771197 0.000000 11 H 1.098999 2.147638 3.063732 2.487486 2.493747 12 O 2.403856 2.783138 2.824837 3.859971 2.681443 13 C 3.280891 4.638052 5.211739 5.326583 4.748777 14 H 4.262923 5.674664 6.197785 6.343686 5.830990 15 H 3.648844 4.778057 5.380681 5.536546 4.637945 16 H 3.063316 4.436257 5.173484 4.928385 4.604959 17 H 3.471285 4.622741 4.743089 5.546996 4.823625 18 H 3.400887 4.594268 4.510549 5.259878 5.279270 19 H 3.989304 5.447296 5.672213 6.026737 6.026586 20 H 2.836697 4.246187 4.804002 4.432575 4.930623 21 H 3.496298 4.712399 4.914353 4.884733 5.614144 22 H 2.161512 2.770947 2.607506 3.088983 3.779102 23 H 2.159548 2.775063 3.162182 2.559499 3.767157 11 12 13 14 15 11 H 0.000000 12 O 3.015921 0.000000 13 C 2.970455 3.308908 0.000000 14 H 3.968936 4.216548 1.091665 0.000000 15 H 3.290239 3.177329 1.090616 1.764851 0.000000 16 H 2.447505 3.796388 1.090606 1.761417 1.764366 17 H 3.830480 2.457675 2.142165 2.472798 2.475097 18 H 4.024351 3.628455 3.482114 3.713901 4.306736 19 H 4.163257 4.432906 2.718905 2.521783 3.735293 20 H 2.606618 4.548684 2.981459 3.364989 3.947844 21 H 3.764274 5.053826 4.200405 4.458958 5.207919 22 H 3.044667 3.597580 4.536512 5.233876 5.207060 23 H 2.458279 4.425052 4.638934 5.379699 5.326562 16 17 18 19 20 16 H 0.000000 17 H 3.072077 0.000000 18 H 3.885041 2.383782 0.000000 19 H 3.043353 2.559197 1.751528 0.000000 20 H 2.398973 3.887256 3.059419 2.495299 0.000000 21 H 3.937782 4.292397 2.453109 2.508375 1.748334 22 H 4.446300 4.051275 2.615801 3.795394 3.061275 23 H 4.136505 4.943645 3.784236 4.318217 2.482326 21 22 23 21 H 0.000000 22 H 2.474799 0.000000 23 H 2.503966 1.751563 0.000000 Stoichiometry C8H14O Framework group C1[X(C8H14O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664499 1.601522 -0.049296 2 6 0 -0.849075 1.800548 0.055216 3 6 0 -1.600397 0.721214 -0.729784 4 6 0 -1.214838 -0.711387 -0.305533 5 6 0 0.304013 -0.884985 -0.270108 6 6 0 1.110446 0.206066 0.436188 7 6 0 2.615546 -0.011554 0.312823 8 1 0 2.932289 0.039560 -0.729781 9 1 0 3.155391 0.753984 0.873392 10 1 0 2.905625 -0.989998 0.690962 11 1 0 0.828869 0.131587 1.495889 12 8 0 0.833418 -1.850462 -0.777267 13 6 0 -1.827967 -1.119036 1.047814 14 1 0 -2.917165 -1.077241 0.987539 15 1 0 -1.544881 -2.139173 1.309779 16 1 0 -1.516709 -0.463735 1.862137 17 1 0 -1.569521 -1.417523 -1.057650 18 1 0 -1.376847 0.841322 -1.794475 19 1 0 -2.681230 0.846737 -0.625543 20 1 0 -1.149590 1.783612 1.107333 21 1 0 -1.121456 2.787831 -0.323550 22 1 0 0.980422 1.730416 -1.090763 23 1 0 1.194097 2.361999 0.528934 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0677957 1.5690679 1.0944206 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.6797428221 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 9.46D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199223/Gau-1654455.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999979 -0.000100 0.002044 0.006202 Ang= -0.75 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) = -388.637699904 A.U. after 10 cycles NFock= 10 Conv=0.52D-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 0.000664821 0.000126243 0.000395533 2 6 0.000636113 0.000161338 -0.000536001 3 6 -0.000050179 0.000567098 -0.000558709 4 6 -0.001230368 0.000895707 -0.000957290 5 6 0.000043086 -0.001082568 -0.000266697 6 6 0.000869945 0.000706302 0.000197713 7 6 -0.000218097 -0.000203611 0.000983710 8 1 0.000303149 -0.000673668 -0.000257153 9 1 -0.000546923 0.000060680 -0.000328938 10 1 0.000424802 0.000890944 -0.000485965 11 1 -0.000477799 0.000298130 0.000045663 12 8 -0.000082292 -0.000013164 -0.000007370 13 6 0.000184058 -0.000760470 0.000015124 14 1 0.000154099 0.000063361 0.000717142 15 1 0.000459529 0.000650713 -0.000231211 16 1 -0.000625061 0.000076351 -0.000143344 17 1 0.000879430 -0.000148127 0.000372357 18 1 0.000194274 -0.000650977 -0.000235739 19 1 -0.000238726 -0.000077548 0.000884918 20 1 -0.000235401 0.000490948 0.000193353 21 1 -0.000470400 -0.000879188 0.000417114 22 1 0.000329591 -0.000437904 -0.000077733 23 1 -0.000967650 -0.000060591 -0.000136481 ------------------------------------------------------------------- Cartesian Forces: Max 0.001230368 RMS 0.000520325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001092769 RMS 0.000278929 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.98D-04 DEPred=-5.22D-04 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 4.2426D-01 6.1969D-01 Trust test= 9.54D-01 RLast= 2.07D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00269 0.00278 0.00446 0.00493 0.00576 Eigenvalues --- 0.01718 0.02216 0.03441 0.03581 0.04009 Eigenvalues --- 0.04382 0.04499 0.04718 0.04849 0.05296 Eigenvalues --- 0.05362 0.05418 0.05528 0.05569 0.05594 Eigenvalues --- 0.05948 0.06503 0.07297 0.08061 0.08278 Eigenvalues --- 0.08443 0.09069 0.11620 0.13005 0.14601 Eigenvalues --- 0.15654 0.16000 0.16000 0.16017 0.16028 Eigenvalues --- 0.16061 0.17016 0.18788 0.20571 0.25003 Eigenvalues --- 0.26704 0.27404 0.27973 0.28362 0.28791 Eigenvalues --- 0.28906 0.29679 0.29773 0.31739 0.31883 Eigenvalues --- 0.31916 0.31927 0.31955 0.32006 0.32035 Eigenvalues --- 0.32060 0.32108 0.32132 0.32148 0.32178 Eigenvalues --- 0.32256 0.34624 0.99677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.72868349D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35580 -0.07174 -0.28406 Iteration 1 RMS(Cart)= 0.00649054 RMS(Int)= 0.00002865 Iteration 2 RMS(Cart)= 0.00002912 RMS(Int)= 0.00002084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89161 -0.00009 -0.00055 0.00070 0.00015 2.89176 R2 2.91647 0.00049 0.00103 0.00068 0.00170 2.91817 R3 2.07102 0.00054 -0.00054 0.00200 0.00147 2.07249 R4 2.06417 0.00095 -0.00107 0.00371 0.00264 2.06681 R5 2.89423 -0.00019 0.00032 -0.00017 0.00015 2.89438 R6 2.06797 0.00057 -0.00071 0.00226 0.00154 2.06952 R7 2.06351 0.00108 -0.00146 0.00442 0.00296 2.06647 R8 2.91593 0.00029 0.00010 0.00107 0.00117 2.91710 R9 2.06834 0.00071 -0.00124 0.00312 0.00188 2.07022 R10 2.06562 0.00088 -0.00115 0.00357 0.00242 2.06804 R11 2.88967 -0.00001 0.00107 -0.00148 -0.00040 2.88927 R12 2.91144 0.00014 0.00161 -0.00095 0.00066 2.91210 R13 2.06154 0.00095 -0.00177 0.00430 0.00253 2.06407 R14 2.89047 -0.00030 0.00092 -0.00242 -0.00150 2.88897 R15 2.29088 -0.00006 0.00012 -0.00017 -0.00004 2.29084 R16 2.88324 0.00009 -0.00098 0.00110 0.00013 2.88337 R17 2.07681 0.00049 -0.00069 0.00197 0.00128 2.07808 R18 2.06141 0.00078 -0.00069 0.00284 0.00215 2.06356 R19 2.06294 0.00063 -0.00092 0.00259 0.00168 2.06461 R20 2.05667 0.00109 -0.00136 0.00435 0.00298 2.05965 R21 2.06295 0.00073 -0.00069 0.00269 0.00200 2.06495 R22 2.06096 0.00082 -0.00120 0.00342 0.00222 2.06318 R23 2.06095 0.00064 -0.00118 0.00284 0.00166 2.06261 A1 1.96269 0.00010 -0.00079 0.00060 -0.00023 1.96246 A2 1.91213 -0.00004 0.00190 -0.00239 -0.00049 1.91165 A3 1.93143 -0.00020 0.00130 -0.00245 -0.00115 1.93028 A4 1.89862 -0.00006 0.00091 -0.00107 -0.00014 1.89848 A5 1.89957 0.00014 -0.00279 0.00420 0.00143 1.90100 A6 1.85606 0.00007 -0.00051 0.00119 0.00066 1.85672 A7 1.93753 -0.00012 0.00173 -0.00092 0.00078 1.93831 A8 1.91271 0.00003 0.00060 -0.00103 -0.00044 1.91227 A9 1.91840 0.00010 -0.00167 0.00227 0.00061 1.91901 A10 1.92534 0.00001 0.00021 -0.00093 -0.00072 1.92462 A11 1.91454 -0.00001 -0.00104 0.00057 -0.00046 1.91409 A12 1.85353 0.00000 0.00009 0.00011 0.00019 1.85372 A13 1.97228 0.00010 -0.00025 0.00091 0.00064 1.97292 A14 1.89764 -0.00012 0.00207 -0.00320 -0.00113 1.89651 A15 1.93399 -0.00019 0.00035 -0.00195 -0.00161 1.93238 A16 1.89473 0.00002 -0.00054 0.00072 0.00019 1.89492 A17 1.90441 0.00015 -0.00239 0.00402 0.00163 1.90605 A18 1.85680 0.00004 0.00087 -0.00058 0.00027 1.85708 A19 1.93902 -0.00009 -0.00160 0.00017 -0.00144 1.93757 A20 1.96897 -0.00003 -0.00073 0.00099 0.00026 1.96922 A21 1.90727 -0.00005 0.00218 -0.00321 -0.00103 1.90624 A22 1.92292 0.00025 -0.00025 0.00303 0.00277 1.92570 A23 1.83944 0.00001 -0.00122 0.00167 0.00046 1.83990 A24 1.88069 -0.00009 0.00175 -0.00280 -0.00105 1.87964 A25 2.04137 -0.00001 0.00020 -0.00227 -0.00222 2.03915 A26 2.11120 0.00006 -0.00033 0.00172 0.00128 2.11248 A27 2.13060 -0.00006 0.00053 0.00053 0.00095 2.13155 A28 1.92555 -0.00014 -0.00291 -0.00103 -0.00396 1.92159 A29 1.96988 0.00003 0.00135 -0.00118 0.00019 1.97006 A30 1.86561 0.00002 -0.00211 0.00220 0.00008 1.86569 A31 1.96169 -0.00001 0.00097 -0.00072 0.00027 1.96196 A32 1.83571 0.00019 -0.00044 0.00378 0.00331 1.83902 A33 1.89763 -0.00009 0.00301 -0.00257 0.00043 1.89806 A34 1.93588 -0.00006 -0.00056 0.00017 -0.00039 1.93549 A35 1.92440 0.00012 0.00036 0.00019 0.00055 1.92495 A36 1.94235 0.00014 -0.00271 0.00327 0.00055 1.94290 A37 1.89056 -0.00005 0.00108 -0.00141 -0.00033 1.89023 A38 1.87215 0.00000 -0.00091 0.00111 0.00019 1.87234 A39 1.89677 -0.00016 0.00289 -0.00351 -0.00061 1.89616 A40 1.91605 0.00013 -0.00176 0.00219 0.00042 1.91647 A41 1.93391 0.00010 -0.00101 0.00145 0.00044 1.93435 A42 1.96419 -0.00017 -0.00123 0.00012 -0.00111 1.96308 A43 1.88394 -0.00011 0.00132 -0.00176 -0.00045 1.88349 A44 1.87861 0.00003 0.00081 -0.00051 0.00030 1.87891 A45 1.88452 0.00002 0.00209 -0.00168 0.00041 1.88493 D1 -0.99304 0.00005 -0.00047 0.00208 0.00161 -0.99143 D2 1.13805 0.00000 0.00133 -0.00040 0.00093 1.13898 D3 -3.11439 0.00008 0.00082 0.00044 0.00126 -3.11313 D4 1.12055 0.00002 0.00148 -0.00054 0.00094 1.12149 D5 -3.03154 -0.00003 0.00328 -0.00303 0.00025 -3.03129 D6 -1.00080 0.00004 0.00277 -0.00219 0.00058 -1.00021 D7 -3.12155 -0.00005 0.00275 -0.00199 0.00077 -3.12078 D8 -0.99046 -0.00009 0.00455 -0.00447 0.00008 -0.99038 D9 1.04029 -0.00002 0.00403 -0.00363 0.00041 1.04070 D10 0.91297 0.00014 0.00323 0.00411 0.00734 0.92031 D11 3.12375 0.00004 0.00326 0.00141 0.00467 3.12843 D12 -1.07403 -0.00003 0.00639 -0.00101 0.00536 -1.06866 D13 -1.20835 0.00016 0.00072 0.00748 0.00820 -1.20014 D14 1.00244 0.00007 0.00075 0.00478 0.00554 1.00798 D15 3.08784 -0.00001 0.00388 0.00236 0.00623 3.09407 D16 3.05946 0.00004 0.00234 0.00438 0.00673 3.06618 D17 -1.01295 -0.00005 0.00237 0.00169 0.00406 -1.00888 D18 1.07246 -0.00013 0.00550 -0.00074 0.00476 1.07721 D19 0.96503 -0.00007 -0.00155 -0.00424 -0.00580 0.95923 D20 -1.13984 -0.00007 -0.00215 -0.00352 -0.00566 -1.14551 D21 3.10856 0.00006 -0.00461 0.00021 -0.00441 3.10415 D22 -1.15869 -0.00003 -0.00361 -0.00168 -0.00528 -1.16397 D23 3.01962 -0.00003 -0.00420 -0.00095 -0.00515 3.01447 D24 0.98484 0.00009 -0.00666 0.00277 -0.00389 0.98094 D25 3.08864 -0.00003 -0.00321 -0.00161 -0.00482 3.08381 D26 0.98376 -0.00004 -0.00381 -0.00088 -0.00469 0.97907 D27 -1.05102 0.00009 -0.00627 0.00284 -0.00343 -1.05446 D28 -0.86078 -0.00009 0.00047 -0.00040 0.00007 -0.86071 D29 1.30843 0.00015 -0.00168 0.00448 0.00281 1.31125 D30 -2.88310 -0.00003 0.00155 -0.00061 0.00095 -2.88215 D31 1.24575 -0.00016 0.00254 -0.00336 -0.00082 1.24493 D32 -2.86822 0.00008 0.00040 0.00153 0.00193 -2.86630 D33 -0.77657 -0.00009 0.00363 -0.00357 0.00006 -0.77651 D34 -3.02067 -0.00003 0.00199 -0.00149 0.00049 -3.02018 D35 -0.85146 0.00021 -0.00015 0.00339 0.00323 -0.84822 D36 1.24019 0.00004 0.00307 -0.00170 0.00137 1.24156 D37 0.82091 0.00023 0.00524 0.00518 0.01042 0.83133 D38 -2.32591 0.00006 0.00805 0.00303 0.01108 -2.31483 D39 -1.37417 0.00016 0.00756 0.00153 0.00908 -1.36509 D40 1.76219 -0.00002 0.01037 -0.00062 0.00975 1.77194 D41 2.88470 0.00013 0.00629 0.00243 0.00872 2.89341 D42 -0.26213 -0.00004 0.00910 0.00028 0.00938 -0.25275 D43 1.05044 -0.00006 0.00483 -0.00146 0.00337 1.05382 D44 3.12973 -0.00005 0.00471 -0.00135 0.00336 3.13310 D45 -1.04150 -0.00007 0.00582 -0.00239 0.00343 -1.03806 D46 -3.05472 -0.00000 0.00198 0.00183 0.00380 -3.05092 D47 -0.97543 0.00000 0.00186 0.00193 0.00379 -0.97164 D48 1.13652 -0.00001 0.00298 0.00089 0.00386 1.14038 D49 -1.05645 0.00009 0.00137 0.00384 0.00521 -1.05124 D50 1.02284 0.00010 0.00125 0.00395 0.00520 1.02804 D51 3.13479 0.00008 0.00237 0.00290 0.00527 3.14006 D52 -0.84551 -0.00022 -0.00677 -0.00680 -0.01356 -0.85907 D53 -3.06085 -0.00015 -0.00702 -0.00386 -0.01088 -3.07173 D54 1.16045 -0.00016 -0.01087 -0.00270 -0.01357 1.14687 D55 2.30138 -0.00005 -0.00962 -0.00463 -0.01423 2.28714 D56 0.08603 0.00003 -0.00987 -0.00169 -0.01155 0.07448 D57 -1.97585 0.00002 -0.01372 -0.00053 -0.01425 -1.99010 D58 -1.09027 0.00009 0.00456 0.00384 0.00841 -1.08186 D59 1.00390 0.00007 0.00578 0.00232 0.00811 1.01201 D60 3.11008 0.00004 0.00788 0.00018 0.00807 3.11816 D61 1.10114 -0.00008 0.00251 0.00091 0.00342 1.10456 D62 -3.08788 -0.00010 0.00374 -0.00061 0.00312 -3.08476 D63 -0.98169 -0.00013 0.00584 -0.00274 0.00308 -0.97861 D64 3.12611 0.00010 0.00438 0.00353 0.00791 3.13402 D65 -1.06292 0.00008 0.00561 0.00201 0.00761 -1.05530 D66 1.04327 0.00005 0.00771 -0.00013 0.00757 1.05085 Item Value Threshold Converged? Maximum Force 0.001093 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.039754 0.001800 NO RMS Displacement 0.006498 0.001200 NO Predicted change in Energy=-2.358093D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002676 -0.008461 0.010831 2 6 0 -0.002159 -0.021386 1.541030 3 6 0 1.427154 -0.000313 2.091061 4 6 0 2.262753 1.182532 1.556691 5 6 0 2.159459 1.283410 0.034585 6 6 0 0.756943 1.204719 -0.568666 7 6 0 0.778302 1.217620 -2.094275 8 1 0 1.295519 0.338388 -2.483996 9 1 0 -0.241031 1.218393 -2.487486 10 1 0 1.299589 2.095442 -2.475876 11 1 0 0.236463 2.106470 -0.214787 12 8 0 3.149244 1.423947 -0.651087 13 6 0 1.883063 2.525866 2.209389 14 1 0 2.048027 2.473007 3.288295 15 1 0 2.498414 3.336853 1.814870 16 1 0 0.835888 2.787432 2.047073 17 1 0 3.319285 0.999312 1.764545 18 1 0 1.924993 -0.934613 1.809309 19 1 0 1.420598 0.028649 3.185017 20 1 0 -0.565478 0.839990 1.915245 21 1 0 -0.524252 -0.909870 1.906846 22 1 0 0.462823 -0.928133 -0.363725 23 1 0 -1.026599 -0.002332 -0.373542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530254 0.000000 3 C 2.524250 1.531638 0.000000 4 C 2.990036 2.565052 1.543665 0.000000 5 C 2.518794 2.940147 2.532451 1.528938 0.000000 6 C 1.544230 2.555462 2.995903 2.604822 1.528775 7 C 2.558256 3.919146 4.406973 3.941367 2.538497 8 H 2.833686 4.244318 4.589465 4.239725 2.825369 9 H 2.793488 4.221736 5.023065 4.756636 3.482445 10 H 3.507993 4.723457 5.026468 4.245313 2.775101 11 H 2.140333 2.769045 3.342636 2.845637 2.106544 12 O 3.524845 4.101915 3.537441 2.391324 1.212259 13 C 3.848699 3.238713 2.569715 1.541015 2.519893 14 H 4.594000 3.671266 2.817120 2.170227 3.466148 15 H 4.549850 4.195907 3.515759 2.182497 2.738783 16 H 3.559001 2.974536 2.850097 2.202754 2.839724 17 H 3.889286 3.481922 2.164723 1.092260 2.102063 18 H 2.794314 2.149389 1.095512 2.158750 2.850306 19 H 3.478870 2.174726 1.094358 2.166130 3.470671 20 H 2.159493 1.095141 2.169701 2.871374 3.340476 21 H 2.163204 1.093529 2.160836 3.502592 3.939307 22 H 1.096713 2.160206 2.795847 3.373819 2.815697 23 H 1.093708 2.171503 3.477812 3.993687 3.459865 6 7 8 9 10 6 C 0.000000 7 C 1.525813 0.000000 8 H 2.170042 1.091991 0.000000 9 H 2.162871 1.092546 1.770708 0.000000 10 H 2.173776 1.089922 1.757078 1.772811 0.000000 11 H 1.099675 2.148516 3.065456 2.486331 2.498576 12 O 2.403738 2.783294 2.823878 3.861163 2.683651 13 C 3.275846 4.631796 5.211346 5.318073 4.741035 14 H 4.260469 5.671002 6.200178 6.338256 5.824807 15 H 3.641423 4.767741 5.377546 5.522925 4.624801 16 H 3.058317 4.429265 5.171041 4.917709 4.599015 17 H 3.471550 4.625445 4.752110 5.550100 4.823053 18 H 3.405268 4.602714 4.522083 5.271579 5.285374 19 H 3.989199 5.449506 5.678845 6.029410 6.027602 20 H 2.837541 4.245539 4.802940 4.430857 4.933212 21 H 3.498729 4.715064 4.914184 4.890794 5.618411 22 H 2.162768 2.774633 2.606340 3.100540 3.781979 23 H 2.162422 2.776126 3.156318 2.564381 3.772482 11 12 13 14 15 11 H 0.000000 12 O 3.023324 0.000000 13 C 2.960375 3.316589 0.000000 14 H 3.960770 4.222788 1.092724 0.000000 15 H 3.278685 3.188061 1.091789 1.766370 0.000000 16 H 2.437013 3.806675 1.091486 1.763172 1.766289 17 H 3.827186 2.458558 2.142658 2.471778 2.477995 18 H 4.024462 3.621484 3.483782 3.716774 4.309788 19 H 4.156703 4.432919 2.720628 2.525712 3.739413 20 H 2.604634 4.552606 2.987315 3.373784 3.953712 21 H 3.765411 5.048197 4.206065 4.468655 5.213409 22 H 3.046677 3.582138 4.535208 5.236208 5.203847 23 H 2.463245 4.421422 4.639984 5.384206 5.325882 16 17 18 19 20 16 H 0.000000 17 H 3.073184 0.000000 18 H 3.885396 2.384559 0.000000 19 H 3.041001 2.562214 1.753528 0.000000 20 H 2.402859 3.890948 3.059883 2.493008 0.000000 21 H 3.942041 4.293950 2.451311 2.509378 1.750366 22 H 4.444834 4.050180 2.619171 3.798201 3.062249 23 H 4.136547 4.945848 3.787596 4.318920 2.482073 21 22 23 21 H 0.000000 22 H 2.475913 0.000000 23 H 2.505223 1.753734 0.000000 Stoichiometry C8H14O Framework group C1[X(C8H14O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662014 1.600664 -0.052773 2 6 0 -0.851619 1.800042 0.051341 3 6 0 -1.604214 0.716824 -0.727216 4 6 0 -1.213477 -0.714687 -0.301772 5 6 0 0.305918 -0.882988 -0.274109 6 6 0 1.108045 0.206178 0.438256 7 6 0 2.613951 -0.010056 0.321657 8 1 0 2.936160 0.047387 -0.720133 9 1 0 3.151397 0.753012 0.889580 10 1 0 2.903515 -0.991720 0.696382 11 1 0 0.821460 0.133548 1.497444 12 8 0 0.838119 -1.841369 -0.791642 13 6 0 -1.822210 -1.122658 1.053857 14 1 0 -2.912814 -1.087531 0.995583 15 1 0 -1.532655 -2.141519 1.318589 16 1 0 -1.512684 -0.462291 1.865922 17 1 0 -1.570485 -1.423031 -1.052656 18 1 0 -1.385237 0.835775 -1.794008 19 1 0 -2.685840 0.842340 -0.617891 20 1 0 -1.151529 1.787955 1.104547 21 1 0 -1.125304 2.786659 -0.332702 22 1 0 0.977307 1.725119 -1.095789 23 1 0 1.191312 2.365341 0.522823 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0669308 1.5671139 1.0961249 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.6100377644 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 9.44D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199223/Gau-1654455.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000265 -0.000189 -0.000966 Ang= -0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -388.637731176 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0046 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 0.000064175 -0.000167926 0.000039269 2 6 0.000047770 0.000088195 -0.000076083 3 6 0.000065552 0.000020209 -0.000096365 4 6 -0.000166494 0.000543421 -0.000244196 5 6 -0.000020348 -0.000469295 -0.000029957 6 6 0.000294449 0.000590636 0.000054390 7 6 -0.000029746 -0.000124776 0.000253347 8 1 -0.000010695 -0.000027028 -0.000044764 9 1 -0.000030510 0.000039899 -0.000084906 10 1 -0.000017907 0.000073690 -0.000081500 11 1 -0.000129959 -0.000098761 -0.000062814 12 8 -0.000077974 -0.000100316 0.000050646 13 6 0.000031146 -0.000383462 0.000037313 14 1 0.000031783 0.000035941 0.000010785 15 1 0.000018836 0.000097136 0.000010007 16 1 -0.000056925 0.000057285 0.000005306 17 1 0.000092039 -0.000060843 0.000139967 18 1 0.000037296 -0.000058691 -0.000028068 19 1 -0.000048747 -0.000034980 0.000065627 20 1 -0.000048541 0.000065783 0.000020819 21 1 -0.000033547 -0.000057565 0.000048170 22 1 0.000067750 -0.000003690 -0.000015356 23 1 -0.000079402 -0.000024863 0.000028363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590636 RMS 0.000147507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160911 RMS 0.000054930 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.13D-05 DEPred=-2.36D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 5.36D-02 DXNew= 7.1352D-01 1.6086D-01 Trust test= 1.33D+00 RLast= 5.36D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00244 0.00278 0.00355 0.00478 0.00559 Eigenvalues --- 0.01706 0.02221 0.03438 0.03547 0.04065 Eigenvalues --- 0.04333 0.04494 0.04606 0.04819 0.05244 Eigenvalues --- 0.05314 0.05411 0.05532 0.05568 0.05593 Eigenvalues --- 0.05947 0.06468 0.07284 0.08068 0.08278 Eigenvalues --- 0.08474 0.08983 0.11626 0.12933 0.14603 Eigenvalues --- 0.15649 0.15979 0.16000 0.16007 0.16083 Eigenvalues --- 0.16092 0.17009 0.18904 0.20518 0.25010 Eigenvalues --- 0.26711 0.27503 0.27980 0.28372 0.28798 Eigenvalues --- 0.28956 0.29626 0.29780 0.31700 0.31894 Eigenvalues --- 0.31910 0.31921 0.31955 0.32011 0.32041 Eigenvalues --- 0.32076 0.32107 0.32130 0.32149 0.32252 Eigenvalues --- 0.32372 0.38220 0.99707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.42991453D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.88770 -0.80438 -0.05381 -0.02951 Iteration 1 RMS(Cart)= 0.00641398 RMS(Int)= 0.00003061 Iteration 2 RMS(Cart)= 0.00003659 RMS(Int)= 0.00001554 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89176 -0.00007 -0.00000 -0.00024 -0.00024 2.89152 R2 2.91817 0.00011 0.00169 -0.00038 0.00130 2.91947 R3 2.07249 0.00004 0.00129 -0.00098 0.00031 2.07280 R4 2.06681 0.00006 0.00228 -0.00170 0.00058 2.06738 R5 2.89438 -0.00005 0.00012 0.00003 0.00015 2.89453 R6 2.06952 0.00008 0.00134 -0.00087 0.00047 2.06999 R7 2.06647 0.00008 0.00251 -0.00187 0.00064 2.06711 R8 2.91710 -0.00002 0.00106 -0.00076 0.00030 2.91741 R9 2.07022 0.00007 0.00156 -0.00116 0.00040 2.07062 R10 2.06804 0.00006 0.00206 -0.00155 0.00051 2.06855 R11 2.88927 -0.00005 -0.00013 -0.00016 -0.00028 2.88899 R12 2.91210 -0.00014 0.00080 -0.00094 -0.00014 2.91195 R13 2.06407 0.00013 0.00209 -0.00144 0.00064 2.06472 R14 2.88897 -0.00008 -0.00114 0.00028 -0.00086 2.88811 R15 2.29084 -0.00010 -0.00002 -0.00010 -0.00012 2.29072 R16 2.88337 -0.00004 -0.00000 -0.00049 -0.00049 2.88288 R17 2.07808 -0.00004 0.00107 -0.00120 -0.00013 2.07796 R18 2.06356 0.00003 0.00189 -0.00149 0.00040 2.06396 R19 2.06461 0.00006 0.00143 -0.00109 0.00034 2.06495 R20 2.05965 0.00008 0.00255 -0.00189 0.00066 2.06031 R21 2.06495 0.00001 0.00175 -0.00147 0.00028 2.06523 R22 2.06318 0.00008 0.00188 -0.00138 0.00049 2.06368 R23 2.06261 0.00007 0.00137 -0.00105 0.00032 2.06293 A1 1.96246 0.00002 -0.00030 -0.00066 -0.00099 1.96147 A2 1.91165 0.00002 -0.00020 0.00077 0.00058 1.91223 A3 1.93028 -0.00006 -0.00088 0.00060 -0.00028 1.93000 A4 1.89848 -0.00004 0.00002 -0.00039 -0.00036 1.89811 A5 1.90100 0.00004 0.00091 -0.00029 0.00063 1.90163 A6 1.85672 0.00002 0.00052 -0.00002 0.00050 1.85721 A7 1.93831 -0.00004 0.00082 -0.00034 0.00046 1.93877 A8 1.91227 0.00002 -0.00022 0.00018 -0.00004 1.91223 A9 1.91901 0.00001 0.00028 -0.00024 0.00005 1.91906 A10 1.92462 0.00003 -0.00054 0.00063 0.00009 1.92470 A11 1.91409 -0.00001 -0.00059 0.00000 -0.00057 1.91351 A12 1.85372 -0.00001 0.00023 -0.00023 -0.00001 1.85371 A13 1.97292 0.00004 0.00056 -0.00087 -0.00033 1.97259 A14 1.89651 -0.00002 -0.00076 0.00109 0.00033 1.89684 A15 1.93238 -0.00004 -0.00140 0.00063 -0.00077 1.93161 A16 1.89492 -0.00001 0.00009 -0.00029 -0.00019 1.89473 A17 1.90605 0.00002 0.00116 -0.00048 0.00068 1.90673 A18 1.85708 0.00001 0.00036 -0.00004 0.00031 1.85739 A19 1.93757 -0.00008 -0.00120 -0.00154 -0.00276 1.93481 A20 1.96922 -0.00005 0.00014 -0.00066 -0.00051 1.96871 A21 1.90624 -0.00004 -0.00078 -0.00009 -0.00086 1.90538 A22 1.92570 0.00016 0.00238 0.00067 0.00305 1.92875 A23 1.83990 0.00003 0.00024 0.00080 0.00104 1.84094 A24 1.87964 -0.00002 -0.00080 0.00099 0.00019 1.87982 A25 2.03915 0.00006 -0.00162 0.00016 -0.00158 2.03757 A26 2.11248 -0.00003 0.00104 -0.00022 0.00074 2.11322 A27 2.13155 -0.00003 0.00087 0.00005 0.00085 2.13240 A28 1.92159 -0.00010 -0.00364 -0.00110 -0.00476 1.91682 A29 1.97006 -0.00005 0.00022 -0.00057 -0.00033 1.96973 A30 1.86569 0.00003 -0.00017 -0.00038 -0.00054 1.86515 A31 1.96196 0.00009 0.00035 0.00081 0.00117 1.96313 A32 1.83902 0.00009 0.00275 0.00110 0.00385 1.84288 A33 1.89806 -0.00004 0.00074 0.00021 0.00094 1.89900 A34 1.93549 0.00003 -0.00042 0.00066 0.00023 1.93573 A35 1.92495 0.00007 0.00057 0.00009 0.00066 1.92562 A36 1.94290 0.00005 0.00009 -0.00015 -0.00007 1.94283 A37 1.89023 -0.00005 -0.00016 -0.00000 -0.00016 1.89007 A38 1.87234 -0.00003 0.00006 -0.00024 -0.00018 1.87215 A39 1.89616 -0.00009 -0.00015 -0.00038 -0.00053 1.89563 A40 1.91647 0.00001 0.00011 -0.00045 -0.00034 1.91613 A41 1.93435 0.00007 0.00025 0.00020 0.00045 1.93480 A42 1.96308 0.00005 -0.00117 0.00113 -0.00005 1.96304 A43 1.88349 -0.00006 -0.00021 -0.00025 -0.00046 1.88303 A44 1.87891 -0.00002 0.00039 -0.00021 0.00017 1.87908 A45 1.88493 -0.00006 0.00067 -0.00048 0.00020 1.88513 D1 -0.99143 -0.00001 0.00094 -0.00170 -0.00075 -0.99218 D2 1.13898 0.00001 0.00065 -0.00100 -0.00036 1.13862 D3 -3.11313 0.00002 0.00095 -0.00132 -0.00036 -3.11349 D4 1.12149 -0.00004 0.00063 -0.00209 -0.00146 1.12003 D5 -3.03129 -0.00001 0.00034 -0.00140 -0.00106 -3.03235 D6 -1.00021 -0.00000 0.00064 -0.00171 -0.00107 -1.00128 D7 -3.12078 -0.00004 0.00062 -0.00129 -0.00066 -3.12145 D8 -0.99038 -0.00001 0.00033 -0.00060 -0.00027 -0.99065 D9 1.04070 -0.00000 0.00063 -0.00091 -0.00028 1.04042 D10 0.92031 0.00005 0.00653 0.00087 0.00739 0.92770 D11 3.12843 0.00005 0.00427 0.00064 0.00491 3.13334 D12 -1.06866 -0.00002 0.00520 0.00032 0.00552 -1.06315 D13 -1.20014 0.00003 0.00696 0.00059 0.00755 -1.19260 D14 1.00798 0.00003 0.00470 0.00036 0.00507 1.01304 D15 3.09407 -0.00003 0.00563 0.00004 0.00567 3.09975 D16 3.06618 0.00001 0.00585 0.00097 0.00682 3.07300 D17 -1.00888 0.00002 0.00358 0.00075 0.00434 -1.00455 D18 1.07721 -0.00005 0.00452 0.00043 0.00494 1.08216 D19 0.95923 0.00003 -0.00499 0.00285 -0.00215 0.95709 D20 -1.14551 0.00002 -0.00494 0.00301 -0.00193 -1.14743 D21 3.10415 0.00005 -0.00413 0.00206 -0.00207 3.10208 D22 -1.16397 0.00000 -0.00489 0.00242 -0.00247 -1.16644 D23 3.01447 -0.00000 -0.00484 0.00258 -0.00225 3.01223 D24 0.98094 0.00002 -0.00403 0.00163 -0.00239 0.97855 D25 3.08381 0.00000 -0.00450 0.00233 -0.00217 3.08164 D26 0.97907 -0.00000 -0.00444 0.00249 -0.00195 0.97712 D27 -1.05446 0.00002 -0.00364 0.00154 -0.00210 -1.05655 D28 -0.86071 -0.00005 0.00066 -0.00297 -0.00231 -0.86302 D29 1.31125 0.00007 0.00297 -0.00377 -0.00080 1.31045 D30 -2.88215 -0.00001 0.00152 -0.00300 -0.00148 -2.88363 D31 1.24493 -0.00004 0.00012 -0.00234 -0.00223 1.24270 D32 -2.86630 0.00007 0.00243 -0.00315 -0.00072 -2.86702 D33 -0.77651 -0.00001 0.00098 -0.00238 -0.00140 -0.77791 D34 -3.02018 -0.00003 0.00122 -0.00282 -0.00159 -3.02177 D35 -0.84822 0.00008 0.00354 -0.00362 -0.00008 -0.84831 D36 1.24156 0.00000 0.00208 -0.00285 -0.00077 1.24080 D37 0.83133 0.00012 0.00848 0.00317 0.01165 0.84297 D38 -2.31483 0.00006 0.01416 0.00203 0.01618 -2.29865 D39 -1.36509 0.00012 0.00742 0.00466 0.01208 -1.35301 D40 1.77194 0.00006 0.01309 0.00352 0.01662 1.78856 D41 2.89341 0.00005 0.00707 0.00273 0.00980 2.90321 D42 -0.25275 -0.00001 0.01275 0.00159 0.01433 -0.23841 D43 1.05382 -0.00001 0.00350 0.00162 0.00512 1.05894 D44 3.13310 -0.00002 0.00347 0.00114 0.00462 3.13771 D45 -1.03806 -0.00002 0.00370 0.00146 0.00516 -1.03290 D46 -3.05092 -0.00003 0.00385 -0.00039 0.00346 -3.04746 D47 -0.97164 -0.00004 0.00382 -0.00086 0.00295 -0.96869 D48 1.14038 -0.00004 0.00405 -0.00055 0.00350 1.14388 D49 -1.05124 0.00008 0.00493 0.00146 0.00639 -1.04486 D50 1.02804 0.00006 0.00490 0.00099 0.00588 1.03392 D51 3.14006 0.00007 0.00512 0.00130 0.00643 -3.13670 D52 -0.85907 -0.00011 -0.01152 -0.00219 -0.01370 -0.87276 D53 -3.07173 -0.00003 -0.00921 -0.00120 -0.01040 -3.08213 D54 1.14687 -0.00008 -0.01198 -0.00256 -0.01455 1.13232 D55 2.28714 -0.00005 -0.01727 -0.00103 -0.01829 2.26886 D56 0.07448 0.00003 -0.01495 -0.00004 -0.01499 0.05949 D57 -1.99010 -0.00002 -0.01773 -0.00140 -0.01914 -2.00924 D58 -1.08186 0.00003 0.00803 -0.00280 0.00524 -1.07661 D59 1.01201 0.00004 0.00793 -0.00231 0.00563 1.01763 D60 3.11816 0.00001 0.00818 -0.00283 0.00536 3.12351 D61 1.10456 -0.00007 0.00357 -0.00407 -0.00051 1.10405 D62 -3.08476 -0.00006 0.00347 -0.00359 -0.00012 -3.08489 D63 -0.97861 -0.00010 0.00372 -0.00411 -0.00039 -0.97901 D64 3.13402 0.00006 0.00762 -0.00212 0.00550 3.13952 D65 -1.05530 0.00007 0.00752 -0.00163 0.00589 -1.04942 D66 1.05085 0.00004 0.00777 -0.00215 0.00562 1.05646 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.049987 0.001800 NO RMS Displacement 0.006419 0.001200 NO Predicted change in Energy=-7.156788D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000315 -0.009587 0.010230 2 6 0 -0.000831 -0.022515 1.540299 3 6 0 1.427667 0.000623 2.092584 4 6 0 2.263006 1.183248 1.556856 5 6 0 2.161830 1.275495 0.034211 6 6 0 0.758549 1.206286 -0.567269 7 6 0 0.776228 1.223720 -2.092621 8 1 0 1.288239 0.343074 -2.486593 9 1 0 -0.243959 1.231070 -2.484047 10 1 0 1.301146 2.100384 -2.472897 11 1 0 0.238556 2.106306 -0.208514 12 8 0 3.153241 1.397495 -0.652547 13 6 0 1.879860 2.527334 2.205798 14 1 0 2.047711 2.478457 3.284598 15 1 0 2.491498 3.339680 1.807596 16 1 0 0.831152 2.784410 2.045056 17 1 0 3.319376 1.001282 1.768392 18 1 0 1.927057 -0.933871 1.813406 19 1 0 1.418515 0.031683 3.186733 20 1 0 -0.566284 0.838029 1.913941 21 1 0 -0.521843 -0.912218 1.905699 22 1 0 0.468875 -0.927842 -0.364465 23 1 0 -1.023586 -0.005624 -0.375096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530124 0.000000 3 C 2.524606 1.531718 0.000000 4 C 2.989093 2.564975 1.543825 0.000000 5 C 2.514788 2.937725 2.530057 1.528788 0.000000 6 C 1.544918 2.555083 2.996024 2.603042 1.528321 7 C 2.558332 3.918548 4.408659 3.940917 2.538895 8 H 2.831474 4.243962 4.594080 4.243294 2.826133 9 H 2.796483 4.222078 5.025324 4.755635 3.483019 10 H 3.508569 4.723090 5.026790 4.243256 2.776114 11 H 2.140470 2.765417 3.338104 2.840241 2.109063 12 O 3.515693 4.095506 3.530524 2.391628 1.212195 13 C 3.845670 3.237532 2.569350 1.540940 2.522379 14 H 4.593875 3.673413 2.818690 2.170026 3.467731 15 H 4.544679 4.193746 3.516000 2.182952 2.741246 16 H 3.554888 2.970825 2.847377 2.202786 2.844473 17 H 3.889622 3.481948 2.164482 1.092601 2.102972 18 H 2.796084 2.149863 1.095723 2.158905 2.846392 19 H 3.478960 2.174448 1.094628 2.166972 3.469579 20 H 2.159537 1.095390 2.170023 2.872555 3.341761 21 H 2.163376 1.093866 2.160739 3.502578 3.935817 22 H 1.096876 2.160640 2.796143 3.371510 2.807086 23 H 1.094013 2.171417 3.478236 3.993438 3.457698 6 7 8 9 10 6 C 0.000000 7 C 1.525553 0.000000 8 H 2.170141 1.092203 0.000000 9 H 2.163256 1.092726 1.770925 0.000000 10 H 2.173762 1.090270 1.757411 1.772902 0.000000 11 H 1.099607 2.148931 3.066018 2.485339 2.501312 12 O 2.403827 2.784636 2.820241 3.863037 2.690349 13 C 3.269925 4.625345 5.209563 5.309007 4.733644 14 H 4.256435 5.666173 6.200267 6.331271 5.817993 15 H 3.632419 4.757218 5.372852 5.508825 4.612527 16 H 3.052866 4.422571 5.167678 4.907291 4.593548 17 H 3.472057 4.628661 4.760637 5.552784 4.823879 18 H 3.407829 4.608324 4.530858 5.279052 5.288748 19 H 3.988455 5.450234 5.683358 6.029933 6.026998 20 H 2.836759 4.243069 4.800931 4.427265 4.932057 21 H 3.499005 4.715271 4.913694 4.892931 5.618822 22 H 2.163225 2.776725 2.605765 3.108321 3.782632 23 H 2.163715 2.774978 3.150324 2.566107 3.773647 11 12 13 14 15 11 H 0.000000 12 O 3.032321 0.000000 13 C 2.949584 3.326887 0.000000 14 H 3.951376 4.229869 1.092873 0.000000 15 H 3.265219 3.203481 1.092050 1.766406 0.000000 16 H 2.426844 3.820039 1.091657 1.763544 1.766766 17 H 3.823702 2.458767 2.142980 2.469425 2.480932 18 H 4.022670 3.608285 3.483696 3.717922 4.310669 19 H 4.150189 4.428859 2.720909 2.528274 3.741144 20 H 2.600214 4.553540 2.987064 3.376785 3.952164 21 H 3.762923 5.038416 4.205799 4.472208 5.212339 22 H 3.046871 3.563145 4.531597 5.235576 5.198134 23 H 2.465969 4.414930 4.637552 5.384876 5.320810 16 17 18 19 20 16 H 0.000000 17 H 3.073654 0.000000 18 H 3.883334 2.384407 0.000000 19 H 3.037421 2.562243 1.754119 0.000000 20 H 2.399670 3.891811 3.060471 2.491910 0.000000 21 H 3.938917 4.293635 2.450734 2.509379 1.750830 22 H 4.440478 4.049192 2.620965 3.799146 3.062840 23 H 4.132974 4.946688 3.789127 4.318781 2.482049 21 22 23 21 H 0.000000 22 H 2.476977 0.000000 23 H 2.505132 1.754434 0.000000 Stoichiometry C8H14O Framework group C1[X(C8H14O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660702 1.598300 -0.057454 2 6 0 -0.852772 1.797987 0.046471 3 6 0 -1.606280 0.711537 -0.726843 4 6 0 -1.213077 -0.718201 -0.297151 5 6 0 0.306795 -0.881790 -0.276688 6 6 0 1.105946 0.205434 0.440995 7 6 0 2.612299 -0.009527 0.331423 8 1 0 2.939823 0.049575 -0.708838 9 1 0 3.147143 0.752722 0.903235 10 1 0 2.900754 -0.991884 0.706199 11 1 0 0.814161 0.136925 1.498966 12 8 0 0.841107 -1.831774 -0.807214 13 6 0 -1.817752 -1.120838 1.061799 14 1 0 -2.908731 -1.091492 1.004551 15 1 0 -1.523249 -2.136951 1.332641 16 1 0 -1.510374 -0.453744 1.869400 17 1 0 -1.572830 -1.429219 -1.044686 18 1 0 -1.389781 0.826720 -1.794771 19 1 0 -2.687899 0.837305 -0.615062 20 1 0 -1.152176 1.790878 1.100126 21 1 0 -1.126900 2.783026 -0.342236 22 1 0 0.975948 1.716647 -1.101366 23 1 0 1.190093 2.366271 0.514236 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0681713 1.5647349 1.0988971 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.6754519099 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 9.41D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199223/Gau-1654455.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000260 -0.000108 -0.000572 Ang= 0.07 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) = -388.637739500 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0046 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 -0.000107528 -0.000084161 -0.000097716 2 6 -0.000096704 -0.000114580 0.000107314 3 6 -0.000003136 -0.000084812 0.000051359 4 6 0.000091412 0.000399395 0.000032335 5 6 0.000001157 -0.000178095 0.000088128 6 6 -0.000018742 0.000232649 0.000063141 7 6 0.000118266 -0.000074368 -0.000004891 8 1 -0.000059711 0.000107545 0.000020141 9 1 0.000056437 0.000027081 0.000016498 10 1 -0.000091329 -0.000066837 -0.000023015 11 1 0.000035034 -0.000108039 -0.000090796 12 8 -0.000029962 -0.000039972 -0.000036388 13 6 0.000039097 -0.000284280 -0.000034296 14 1 -0.000012695 0.000034580 -0.000089937 15 1 -0.000072427 -0.000000028 0.000050670 16 1 0.000092263 0.000068313 0.000033655 17 1 -0.000093974 0.000000125 -0.000010157 18 1 -0.000046583 0.000061194 0.000018035 19 1 0.000034546 -0.000023172 -0.000101529 20 1 0.000037949 -0.000069474 -0.000040619 21 1 0.000029060 0.000118235 -0.000020470 22 1 -0.000024490 0.000079586 0.000026991 23 1 0.000122057 -0.000000884 0.000041547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399395 RMS 0.000093733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181585 RMS 0.000045792 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.32D-06 DEPred=-7.16D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.85D-02 DXNew= 7.1352D-01 1.7538D-01 Trust test= 1.16D+00 RLast= 5.85D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00231 0.00279 0.00310 0.00479 0.00557 Eigenvalues --- 0.01691 0.02229 0.03419 0.03537 0.04099 Eigenvalues --- 0.04348 0.04495 0.04575 0.04818 0.05189 Eigenvalues --- 0.05313 0.05418 0.05526 0.05561 0.05593 Eigenvalues --- 0.05945 0.06465 0.07291 0.08075 0.08270 Eigenvalues --- 0.08498 0.08981 0.11634 0.12931 0.14587 Eigenvalues --- 0.15627 0.15981 0.16001 0.16018 0.16097 Eigenvalues --- 0.16168 0.16956 0.18938 0.20426 0.25036 Eigenvalues --- 0.26794 0.27634 0.27988 0.28463 0.28730 Eigenvalues --- 0.29041 0.29661 0.29806 0.31732 0.31875 Eigenvalues --- 0.31904 0.31919 0.31956 0.32012 0.32057 Eigenvalues --- 0.32100 0.32109 0.32128 0.32154 0.32256 Eigenvalues --- 0.32521 0.38303 0.99743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.66498270D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46653 -0.52357 0.02385 -0.00034 0.03353 Iteration 1 RMS(Cart)= 0.00230257 RMS(Int)= 0.00000507 Iteration 2 RMS(Cart)= 0.00000641 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89152 0.00003 -0.00007 0.00026 0.00019 2.89171 R2 2.91947 0.00003 0.00040 0.00024 0.00064 2.92011 R3 2.07280 -0.00008 0.00013 -0.00032 -0.00018 2.07261 R4 2.06738 -0.00013 0.00025 -0.00052 -0.00027 2.06712 R5 2.89453 0.00002 0.00002 0.00017 0.00019 2.89471 R6 2.06999 -0.00009 0.00022 -0.00042 -0.00020 2.06979 R7 2.06711 -0.00012 0.00031 -0.00051 -0.00021 2.06690 R8 2.91741 0.00009 0.00007 0.00038 0.00045 2.91786 R9 2.07062 -0.00008 0.00023 -0.00040 -0.00016 2.07045 R10 2.06855 -0.00010 0.00024 -0.00044 -0.00019 2.06835 R11 2.88899 -0.00004 -0.00021 -0.00005 -0.00027 2.88872 R12 2.91195 -0.00018 -0.00028 -0.00035 -0.00064 2.91132 R13 2.06472 -0.00009 0.00037 -0.00055 -0.00018 2.06454 R14 2.88811 -0.00003 -0.00040 0.00007 -0.00033 2.88778 R15 2.29072 -0.00001 -0.00007 0.00005 -0.00002 2.29070 R16 2.88288 -0.00001 -0.00012 -0.00003 -0.00016 2.88272 R17 2.07796 -0.00013 -0.00005 -0.00043 -0.00048 2.07748 R18 2.06396 -0.00012 0.00016 -0.00043 -0.00027 2.06369 R19 2.06495 -0.00006 0.00018 -0.00027 -0.00009 2.06487 R20 2.06031 -0.00009 0.00031 -0.00038 -0.00008 2.06024 R21 2.06523 -0.00009 0.00011 -0.00028 -0.00017 2.06506 R22 2.06368 -0.00006 0.00025 -0.00030 -0.00005 2.06363 R23 2.06293 -0.00008 0.00020 -0.00038 -0.00018 2.06275 A1 1.96147 0.00003 -0.00036 0.00032 -0.00004 1.96143 A2 1.91223 -0.00001 0.00008 -0.00004 0.00004 1.91227 A3 1.93000 0.00000 -0.00022 0.00034 0.00013 1.93013 A4 1.89811 -0.00002 -0.00026 -0.00006 -0.00032 1.89780 A5 1.90163 -0.00000 0.00053 -0.00045 0.00008 1.90170 A6 1.85721 0.00001 0.00025 -0.00014 0.00011 1.85733 A7 1.93877 -0.00005 -0.00005 0.00018 0.00013 1.93890 A8 1.91223 0.00001 -0.00004 -0.00022 -0.00026 1.91197 A9 1.91906 0.00002 0.00017 0.00007 0.00024 1.91930 A10 1.92470 0.00002 0.00007 -0.00016 -0.00009 1.92461 A11 1.91351 0.00003 -0.00013 0.00029 0.00015 1.91367 A12 1.85371 -0.00002 -0.00002 -0.00017 -0.00019 1.85353 A13 1.97259 0.00005 -0.00016 0.00022 0.00007 1.97266 A14 1.89684 -0.00003 -0.00002 -0.00016 -0.00017 1.89667 A15 1.93161 0.00001 -0.00031 0.00051 0.00020 1.93181 A16 1.89473 0.00000 -0.00004 -0.00010 -0.00014 1.89459 A17 1.90673 -0.00003 0.00050 -0.00039 0.00011 1.90684 A18 1.85739 -0.00000 0.00003 -0.00012 -0.00008 1.85731 A19 1.93481 -0.00007 -0.00097 -0.00071 -0.00168 1.93313 A20 1.96871 -0.00001 -0.00017 0.00024 0.00008 1.96879 A21 1.90538 0.00000 -0.00062 0.00022 -0.00040 1.90499 A22 1.92875 0.00010 0.00128 0.00052 0.00180 1.93055 A23 1.84094 -0.00001 0.00059 -0.00050 0.00009 1.84103 A24 1.87982 -0.00002 -0.00007 0.00020 0.00013 1.87996 A25 2.03757 0.00006 -0.00057 0.00016 -0.00041 2.03716 A26 2.11322 0.00002 0.00030 0.00015 0.00045 2.11367 A27 2.13240 -0.00008 0.00027 -0.00031 -0.00004 2.13235 A28 1.91682 -0.00003 -0.00162 -0.00008 -0.00170 1.91512 A29 1.96973 -0.00001 -0.00034 0.00009 -0.00025 1.96948 A30 1.86515 0.00003 -0.00001 0.00016 0.00015 1.86530 A31 1.96313 0.00002 0.00042 -0.00026 0.00015 1.96328 A32 1.84288 0.00003 0.00163 0.00001 0.00164 1.84452 A33 1.89900 -0.00002 0.00007 0.00011 0.00017 1.89917 A34 1.93573 0.00003 0.00019 0.00018 0.00038 1.93610 A35 1.92562 -0.00002 0.00024 -0.00037 -0.00013 1.92549 A36 1.94283 0.00007 0.00023 0.00015 0.00038 1.94321 A37 1.89007 -0.00001 -0.00018 0.00018 0.00000 1.89008 A38 1.87215 -0.00003 0.00001 -0.00007 -0.00006 1.87209 A39 1.89563 -0.00005 -0.00054 -0.00006 -0.00060 1.89502 A40 1.91613 0.00001 0.00001 -0.00006 -0.00005 1.91609 A41 1.93480 0.00007 0.00030 0.00019 0.00049 1.93529 A42 1.96304 0.00010 0.00018 0.00047 0.00064 1.96368 A43 1.88303 -0.00005 -0.00034 -0.00011 -0.00044 1.88259 A44 1.87908 -0.00005 -0.00002 -0.00015 -0.00017 1.87891 A45 1.88513 -0.00009 -0.00016 -0.00037 -0.00053 1.88459 D1 -0.99218 0.00002 -0.00047 0.00129 0.00082 -0.99135 D2 1.13862 0.00001 -0.00044 0.00105 0.00062 1.13924 D3 -3.11349 0.00001 -0.00038 0.00077 0.00038 -3.11311 D4 1.12003 0.00000 -0.00097 0.00140 0.00042 1.12046 D5 -3.03235 -0.00000 -0.00094 0.00116 0.00022 -3.03214 D6 -1.00128 -0.00001 -0.00089 0.00087 -0.00002 -1.00130 D7 -3.12145 0.00000 -0.00074 0.00140 0.00066 -3.12079 D8 -0.99065 -0.00000 -0.00071 0.00117 0.00045 -0.99019 D9 1.04042 -0.00001 -0.00066 0.00088 0.00022 1.04064 D10 0.92770 -0.00000 0.00259 -0.00082 0.00176 0.92946 D11 3.13334 -0.00001 0.00160 -0.00117 0.00043 3.13377 D12 -1.06315 -0.00003 0.00147 -0.00087 0.00060 -1.06255 D13 -1.19260 0.00001 0.00289 -0.00093 0.00196 -1.19063 D14 1.01304 0.00000 0.00190 -0.00127 0.00063 1.01367 D15 3.09975 -0.00002 0.00178 -0.00098 0.00079 3.10054 D16 3.07300 0.00002 0.00245 -0.00049 0.00196 3.07496 D17 -1.00455 0.00001 0.00146 -0.00084 0.00062 -1.00392 D18 1.08216 -0.00001 0.00133 -0.00054 0.00079 1.08294 D19 0.95709 0.00001 -0.00043 -0.00035 -0.00077 0.95631 D20 -1.14743 -0.00000 -0.00026 -0.00026 -0.00052 -1.14795 D21 3.10208 0.00001 -0.00012 -0.00031 -0.00043 3.10165 D22 -1.16644 0.00002 -0.00039 -0.00008 -0.00047 -1.16691 D23 3.01223 0.00001 -0.00023 0.00001 -0.00022 3.01201 D24 0.97855 0.00002 -0.00008 -0.00004 -0.00013 0.97842 D25 3.08164 0.00001 -0.00034 0.00006 -0.00028 3.08136 D26 0.97712 0.00000 -0.00017 0.00014 -0.00003 0.97709 D27 -1.05655 0.00001 -0.00003 0.00009 0.00006 -1.05649 D28 -0.86302 -0.00003 -0.00103 -0.00077 -0.00180 -0.86482 D29 1.31045 0.00004 -0.00021 -0.00046 -0.00067 1.30978 D30 -2.88363 0.00002 -0.00083 0.00011 -0.00072 -2.88436 D31 1.24270 -0.00004 -0.00118 -0.00089 -0.00207 1.24063 D32 -2.86702 0.00003 -0.00036 -0.00058 -0.00094 -2.86796 D33 -0.77791 0.00001 -0.00098 -0.00001 -0.00099 -0.77891 D34 -3.02177 -0.00005 -0.00090 -0.00130 -0.00219 -3.02396 D35 -0.84831 0.00002 -0.00008 -0.00098 -0.00106 -0.84936 D36 1.24080 -0.00001 -0.00069 -0.00042 -0.00111 1.23969 D37 0.84297 0.00004 0.00397 0.00136 0.00533 0.84831 D38 -2.29865 0.00003 0.00663 0.00109 0.00771 -2.29093 D39 -1.35301 0.00002 0.00395 0.00119 0.00514 -1.34787 D40 1.78856 0.00002 0.00661 0.00091 0.00753 1.79608 D41 2.90321 -0.00000 0.00308 0.00097 0.00405 2.90726 D42 -0.23841 -0.00001 0.00574 0.00069 0.00643 -0.23198 D43 1.05894 0.00001 0.00163 -0.00037 0.00126 1.06020 D44 3.13771 0.00000 0.00140 -0.00042 0.00099 3.13870 D45 -1.03290 0.00000 0.00153 -0.00044 0.00109 -1.03181 D46 -3.04746 -0.00001 0.00121 -0.00073 0.00049 -3.04698 D47 -0.96869 -0.00002 0.00099 -0.00078 0.00021 -0.96848 D48 1.14388 -0.00002 0.00112 -0.00080 0.00032 1.14420 D49 -1.04486 0.00002 0.00255 -0.00093 0.00162 -1.04324 D50 1.03392 0.00001 0.00233 -0.00099 0.00134 1.03526 D51 -3.13670 0.00001 0.00246 -0.00101 0.00145 -3.13525 D52 -0.87276 -0.00004 -0.00459 -0.00073 -0.00532 -0.87808 D53 -3.08213 -0.00001 -0.00318 -0.00059 -0.00377 -3.08590 D54 1.13232 -0.00001 -0.00450 -0.00058 -0.00508 1.12724 D55 2.26886 -0.00003 -0.00727 -0.00045 -0.00772 2.26113 D56 0.05949 -0.00000 -0.00587 -0.00031 -0.00618 0.05331 D57 -2.00924 -0.00000 -0.00719 -0.00030 -0.00749 -2.01674 D58 -1.07661 0.00002 0.00144 -0.00132 0.00013 -1.07649 D59 1.01763 0.00002 0.00151 -0.00121 0.00029 1.01793 D60 3.12351 -0.00001 0.00115 -0.00144 -0.00030 3.12322 D61 1.10405 -0.00002 -0.00068 -0.00157 -0.00225 1.10180 D62 -3.08489 -0.00002 -0.00062 -0.00146 -0.00208 -3.08697 D63 -0.97901 -0.00005 -0.00098 -0.00170 -0.00267 -0.98168 D64 3.13952 0.00001 0.00162 -0.00164 -0.00002 3.13950 D65 -1.04942 0.00001 0.00169 -0.00154 0.00015 -1.04927 D66 1.05646 -0.00002 0.00133 -0.00177 -0.00045 1.05602 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.021454 0.001800 NO RMS Displacement 0.002303 0.001200 NO Predicted change in Energy=-1.326988D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000732 -0.009406 0.010146 2 6 0 -0.000392 -0.023199 1.540309 3 6 0 1.428107 0.000892 2.092822 4 6 0 2.263014 1.184090 1.557001 5 6 0 2.162555 1.272471 0.034222 6 6 0 0.759061 1.207123 -0.566748 7 6 0 0.776026 1.225462 -2.092014 8 1 0 1.287515 0.345181 -2.487083 9 1 0 -0.244349 1.233448 -2.482809 10 1 0 1.300503 2.102297 -2.472392 11 1 0 0.239610 2.106796 -0.207117 12 8 0 3.154456 1.386142 -0.653239 13 6 0 1.878528 2.527956 2.204809 14 1 0 2.046898 2.480175 3.283484 15 1 0 2.488890 3.341017 1.806176 16 1 0 0.829650 2.784221 2.044522 17 1 0 3.319180 1.002726 1.769573 18 1 0 1.927988 -0.933215 1.813569 19 1 0 1.419009 0.031764 3.186874 20 1 0 -0.566426 0.836749 1.914138 21 1 0 -0.520908 -0.913175 1.905425 22 1 0 0.469666 -0.927138 -0.365077 23 1 0 -1.022993 -0.005457 -0.375244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530226 0.000000 3 C 2.524885 1.531816 0.000000 4 C 2.989166 2.565313 1.544063 0.000000 5 C 2.513417 2.936903 2.528668 1.528646 0.000000 6 C 1.545255 2.555417 2.995986 2.602444 1.528146 7 C 2.558331 3.918642 4.408813 3.940578 2.538809 8 H 2.831553 4.244325 4.594979 4.243817 2.825339 9 H 2.796350 4.221866 5.025206 4.754931 3.482837 10 H 3.508801 4.723540 5.027262 4.243293 2.777563 11 H 2.140696 2.765498 3.337226 2.838602 2.109991 12 O 3.511924 4.092794 3.527045 2.391789 1.212185 13 C 3.844589 3.237328 2.569333 1.540604 2.523561 14 H 4.593424 3.673817 2.819118 2.169628 3.468375 15 H 4.543345 4.193466 3.516228 2.182989 2.743209 16 H 3.553891 2.970658 2.847351 2.202868 2.846635 17 H 3.889999 3.482046 2.164329 1.092505 2.102852 18 H 2.796439 2.149756 1.095636 2.158947 2.843616 19 H 3.479195 2.174602 1.094525 2.167184 3.468635 20 H 2.159359 1.095286 2.169965 2.872964 3.342346 21 H 2.163559 1.093757 2.160856 3.502877 3.934390 22 H 1.096779 2.160685 2.796626 3.371612 2.804210 23 H 1.093872 2.171491 3.478403 3.993299 3.456657 6 7 8 9 10 6 C 0.000000 7 C 1.525470 0.000000 8 H 2.170229 1.092060 0.000000 9 H 2.163056 1.092680 1.770775 0.000000 10 H 2.173930 1.090230 1.757225 1.772448 0.000000 11 H 1.099353 2.148797 3.065883 2.485101 2.501397 12 O 2.403632 2.784389 2.816391 3.862968 2.694316 13 C 3.267925 4.623276 5.208421 5.306234 4.731966 14 H 4.254818 5.664397 6.199541 6.328844 5.816357 15 H 3.629956 4.754509 5.371257 5.505255 4.610079 16 H 3.051386 4.420807 5.166624 4.904600 4.592302 17 H 3.471942 4.629157 4.762263 5.552902 4.824767 18 H 3.407837 4.608740 4.532120 5.279426 5.289379 19 H 3.988318 5.450229 5.684127 6.029602 6.027307 20 H 2.837057 4.242939 4.800988 4.426539 4.932411 21 H 3.499375 4.715435 4.914059 4.892961 5.619243 22 H 2.163213 2.776662 2.605874 3.108494 3.782663 23 H 2.163964 2.774694 3.149802 2.565735 3.773498 11 12 13 14 15 11 H 0.000000 12 O 3.035572 0.000000 13 C 2.946322 3.331691 0.000000 14 H 3.948417 4.233365 1.092782 0.000000 15 H 3.261274 3.211422 1.092025 1.766026 0.000000 16 H 2.424238 3.825868 1.091562 1.763282 1.766326 17 H 3.822307 2.458487 2.142717 2.468499 2.481597 18 H 4.021873 3.601220 3.483564 3.718336 4.310884 19 H 4.149206 4.426351 2.721504 2.529485 3.741942 20 H 2.600469 4.553924 2.987050 3.377191 3.951958 21 H 3.763170 5.034076 4.205747 4.472974 5.212186 22 H 3.046742 3.555616 4.530660 5.235402 5.196994 23 H 2.466586 4.411906 4.636128 5.384133 5.318910 16 17 18 19 20 16 H 0.000000 17 H 3.073611 0.000000 18 H 3.883171 2.384370 0.000000 19 H 3.037817 2.561672 1.753912 0.000000 20 H 2.399725 3.891835 3.060227 2.491948 0.000000 21 H 3.938794 4.293648 2.450700 2.509641 1.750537 22 H 4.439588 4.049795 2.621687 3.799618 3.062614 23 H 4.131569 4.946832 3.789450 4.318963 2.481741 21 22 23 21 H 0.000000 22 H 2.477219 0.000000 23 H 2.505493 1.754318 0.000000 Stoichiometry C8H14O Framework group C1[X(C8H14O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660434 1.597420 -0.058373 2 6 0 -0.853197 1.797470 0.044051 3 6 0 -1.606473 0.709368 -0.727357 4 6 0 -1.213021 -0.719753 -0.294990 5 6 0 0.306955 -0.881366 -0.277333 6 6 0 1.105128 0.204885 0.442535 7 6 0 2.611564 -0.009895 0.334931 8 1 0 2.940605 0.048005 -0.704768 9 1 0 3.145461 0.753036 0.906631 10 1 0 2.900223 -0.991481 0.711452 11 1 0 0.812035 0.137555 1.499957 12 8 0 0.842364 -1.827525 -0.813535 13 6 0 -1.816792 -1.119703 1.064775 14 1 0 -2.907721 -1.091699 1.007674 15 1 0 -1.521603 -2.134869 1.338308 16 1 0 -1.510237 -0.450856 1.871109 17 1 0 -1.573382 -1.431850 -1.041063 18 1 0 -1.389613 0.822596 -1.795332 19 1 0 -2.688062 0.835139 -0.616315 20 1 0 -1.153069 1.792490 1.097476 21 1 0 -1.127147 2.781691 -0.346543 22 1 0 0.976495 1.713818 -1.102154 23 1 0 1.189523 2.366074 0.512409 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0687644 1.5636499 1.1000095 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.7058663286 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 9.41D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199223/Gau-1654455.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000113 0.000044 -0.000155 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -388.637741025 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0046 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 -0.000033819 -0.000016720 -0.000051802 2 6 -0.000028644 -0.000008653 0.000058896 3 6 -0.000037562 -0.000072522 -0.000002507 4 6 0.000053952 0.000210721 0.000042736 5 6 -0.000015192 -0.000055309 0.000056462 6 6 -0.000035288 0.000009499 0.000039903 7 6 0.000045066 -0.000036134 -0.000036364 8 1 -0.000018235 0.000043495 0.000017930 9 1 0.000010914 0.000009496 0.000008827 10 1 -0.000036751 -0.000027509 0.000000271 11 1 0.000022728 -0.000021923 -0.000027044 12 8 0.000017795 -0.000006242 -0.000024325 13 6 0.000026737 -0.000157809 -0.000034373 14 1 -0.000008697 0.000015662 -0.000025368 15 1 -0.000022006 -0.000001553 0.000013519 16 1 0.000023529 0.000034299 0.000009863 17 1 -0.000031629 -0.000010710 -0.000009988 18 1 -0.000003752 0.000024110 0.000004889 19 1 0.000014337 -0.000001086 -0.000039507 20 1 0.000007586 -0.000012854 -0.000010214 21 1 0.000019162 0.000045235 -0.000017897 22 1 -0.000010586 0.000030073 0.000005358 23 1 0.000040353 0.000006435 0.000020737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210721 RMS 0.000042739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110605 RMS 0.000018616 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.53D-06 DEPred=-1.33D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 7.1352D-01 6.9043D-02 Trust test= 1.15D+00 RLast= 2.30D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00244 0.00276 0.00290 0.00472 0.00556 Eigenvalues --- 0.01678 0.02232 0.03421 0.03562 0.04116 Eigenvalues --- 0.04354 0.04473 0.04563 0.04818 0.05021 Eigenvalues --- 0.05301 0.05401 0.05523 0.05559 0.05592 Eigenvalues --- 0.05948 0.06429 0.07296 0.08075 0.08270 Eigenvalues --- 0.08539 0.08969 0.11630 0.12934 0.14587 Eigenvalues --- 0.14948 0.15986 0.16010 0.16025 0.16042 Eigenvalues --- 0.16108 0.16853 0.18989 0.20351 0.24982 Eigenvalues --- 0.26893 0.27657 0.28026 0.28281 0.28654 Eigenvalues --- 0.29017 0.29668 0.29930 0.31725 0.31865 Eigenvalues --- 0.31901 0.31920 0.31957 0.32011 0.32055 Eigenvalues --- 0.32096 0.32104 0.32128 0.32154 0.32260 Eigenvalues --- 0.32715 0.34165 0.99838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-4.86065149D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.78988 -0.88077 -0.06077 0.12838 0.00915 RFO-DIIS coefs: 0.01413 Iteration 1 RMS(Cart)= 0.00111271 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89171 0.00001 0.00019 -0.00007 0.00012 2.89182 R2 2.92011 -0.00003 0.00007 -0.00004 0.00004 2.92014 R3 2.07261 -0.00003 -0.00038 0.00028 -0.00010 2.07251 R4 2.06712 -0.00005 -0.00062 0.00045 -0.00016 2.06696 R5 2.89471 -0.00001 0.00010 -0.00016 -0.00006 2.89465 R6 2.06979 -0.00002 -0.00040 0.00034 -0.00006 2.06973 R7 2.06690 -0.00005 -0.00060 0.00043 -0.00017 2.06673 R8 2.91786 0.00004 0.00014 0.00008 0.00023 2.91808 R9 2.07045 -0.00002 -0.00039 0.00034 -0.00006 2.07039 R10 2.06835 -0.00004 -0.00051 0.00038 -0.00013 2.06822 R11 2.88872 -0.00002 -0.00019 0.00003 -0.00016 2.88856 R12 2.91132 -0.00011 -0.00067 0.00001 -0.00066 2.91066 R13 2.06454 -0.00003 -0.00050 0.00041 -0.00009 2.06445 R14 2.88778 0.00001 -0.00001 0.00007 0.00006 2.88784 R15 2.29070 0.00003 -0.00000 0.00005 0.00004 2.29074 R16 2.88272 0.00001 -0.00005 0.00011 0.00006 2.88278 R17 2.07748 -0.00004 -0.00053 0.00035 -0.00018 2.07730 R18 2.06369 -0.00005 -0.00055 0.00036 -0.00019 2.06350 R19 2.06487 -0.00001 -0.00031 0.00031 -0.00000 2.06487 R20 2.06024 -0.00004 -0.00051 0.00042 -0.00009 2.06015 R21 2.06506 -0.00003 -0.00044 0.00038 -0.00006 2.06500 R22 2.06363 -0.00002 -0.00036 0.00035 -0.00001 2.06361 R23 2.06275 -0.00001 -0.00037 0.00035 -0.00002 2.06274 A1 1.96143 0.00001 0.00014 -0.00004 0.00011 1.96154 A2 1.91227 -0.00000 -0.00005 0.00005 -0.00000 1.91227 A3 1.93013 0.00000 0.00023 -0.00025 -0.00002 1.93011 A4 1.89780 -0.00001 -0.00025 0.00006 -0.00019 1.89761 A5 1.90170 0.00000 -0.00006 0.00008 0.00001 1.90172 A6 1.85733 0.00000 -0.00003 0.00011 0.00008 1.85741 A7 1.93890 -0.00001 -0.00014 -0.00001 -0.00014 1.93876 A8 1.91197 0.00001 -0.00018 0.00019 0.00001 1.91198 A9 1.91930 -0.00000 0.00019 -0.00022 -0.00004 1.91926 A10 1.92461 0.00001 0.00001 0.00006 0.00007 1.92468 A11 1.91367 0.00001 0.00030 -0.00021 0.00009 1.91375 A12 1.85353 -0.00000 -0.00018 0.00020 0.00002 1.85355 A13 1.97266 0.00001 -0.00000 -0.00014 -0.00014 1.97253 A14 1.89667 0.00000 -0.00010 0.00024 0.00014 1.89681 A15 1.93181 0.00000 0.00046 -0.00030 0.00015 1.93196 A16 1.89459 -0.00000 -0.00009 0.00004 -0.00005 1.89454 A17 1.90684 -0.00002 -0.00010 0.00001 -0.00009 1.90674 A18 1.85731 0.00000 -0.00018 0.00017 -0.00001 1.85730 A19 1.93313 -0.00003 -0.00081 -0.00010 -0.00091 1.93222 A20 1.96879 -0.00001 0.00010 -0.00008 0.00003 1.96881 A21 1.90499 0.00000 -0.00018 0.00001 -0.00017 1.90482 A22 1.93055 0.00004 0.00074 -0.00000 0.00074 1.93129 A23 1.84103 -0.00000 -0.00002 0.00006 0.00003 1.84106 A24 1.87996 0.00000 0.00017 0.00013 0.00030 1.88026 A25 2.03716 0.00001 0.00011 -0.00012 0.00002 2.03718 A26 2.11367 0.00000 0.00012 -0.00003 0.00009 2.11376 A27 2.13235 -0.00002 -0.00028 0.00016 -0.00011 2.13224 A28 1.91512 0.00000 -0.00019 0.00016 -0.00002 1.91511 A29 1.96948 -0.00002 -0.00025 0.00001 -0.00025 1.96923 A30 1.86530 0.00001 0.00027 -0.00009 0.00017 1.86547 A31 1.96328 0.00001 -0.00008 0.00007 -0.00001 1.96327 A32 1.84452 -0.00000 0.00049 -0.00023 0.00026 1.84478 A33 1.89917 -0.00000 -0.00017 0.00005 -0.00011 1.89905 A34 1.93610 0.00000 0.00036 -0.00024 0.00013 1.93623 A35 1.92549 -0.00001 -0.00027 0.00010 -0.00016 1.92533 A36 1.94321 0.00002 0.00037 -0.00018 0.00019 1.94341 A37 1.89008 0.00001 0.00001 0.00010 0.00012 1.89019 A38 1.87209 -0.00000 -0.00001 0.00006 0.00005 1.87215 A39 1.89502 -0.00001 -0.00049 0.00016 -0.00033 1.89469 A40 1.91609 0.00001 0.00003 0.00014 0.00016 1.91625 A41 1.93529 0.00002 0.00033 -0.00015 0.00018 1.93548 A42 1.96368 0.00004 0.00075 -0.00029 0.00046 1.96414 A43 1.88259 -0.00002 -0.00031 0.00009 -0.00022 1.88237 A44 1.87891 -0.00002 -0.00024 0.00005 -0.00019 1.87872 A45 1.88459 -0.00004 -0.00062 0.00017 -0.00044 1.88415 D1 -0.99135 0.00000 0.00055 -0.00004 0.00051 -0.99084 D2 1.13924 0.00001 0.00035 0.00016 0.00051 1.13975 D3 -3.11311 0.00001 0.00013 0.00039 0.00052 -3.11259 D4 1.12046 -0.00000 0.00029 0.00005 0.00034 1.12080 D5 -3.03214 -0.00000 0.00009 0.00025 0.00035 -3.03179 D6 -1.00130 -0.00000 -0.00012 0.00048 0.00036 -1.00094 D7 -3.12079 -0.00000 0.00037 0.00006 0.00043 -3.12035 D8 -0.99019 0.00000 0.00017 0.00026 0.00044 -0.98976 D9 1.04064 0.00000 -0.00005 0.00049 0.00045 1.04109 D10 0.92946 -0.00001 -0.00051 -0.00024 -0.00075 0.92872 D11 3.13377 -0.00000 -0.00095 -0.00001 -0.00096 3.13281 D12 -1.06255 -0.00001 -0.00113 -0.00000 -0.00114 -1.06369 D13 -1.19063 -0.00000 -0.00037 -0.00032 -0.00069 -1.19132 D14 1.01367 -0.00000 -0.00080 -0.00009 -0.00090 1.01278 D15 3.10054 -0.00001 -0.00099 -0.00008 -0.00108 3.09946 D16 3.07496 -0.00000 -0.00017 -0.00052 -0.00069 3.07427 D17 -1.00392 0.00000 -0.00060 -0.00029 -0.00090 -1.00482 D18 1.08294 -0.00001 -0.00079 -0.00029 -0.00108 1.08187 D19 0.95631 0.00001 0.00050 0.00046 0.00097 0.95728 D20 -1.14795 0.00001 0.00069 0.00033 0.00102 -1.14693 D21 3.10165 0.00001 0.00071 0.00015 0.00086 3.10251 D22 -1.16691 0.00001 0.00081 0.00019 0.00100 -1.16591 D23 3.01201 0.00001 0.00100 0.00006 0.00106 3.01306 D24 0.97842 0.00000 0.00102 -0.00013 0.00090 0.97932 D25 3.08136 0.00001 0.00085 0.00003 0.00088 3.08224 D26 0.97709 0.00000 0.00104 -0.00010 0.00094 0.97803 D27 -1.05649 -0.00000 0.00106 -0.00029 0.00078 -1.05571 D28 -0.86482 -0.00002 -0.00131 -0.00053 -0.00184 -0.86666 D29 1.30978 0.00000 -0.00088 -0.00066 -0.00154 1.30823 D30 -2.88436 0.00000 -0.00072 -0.00054 -0.00127 -2.88562 D31 1.24063 -0.00001 -0.00151 -0.00028 -0.00179 1.23884 D32 -2.86796 0.00001 -0.00107 -0.00042 -0.00149 -2.86945 D33 -0.77891 0.00001 -0.00091 -0.00030 -0.00121 -0.78012 D34 -3.02396 -0.00002 -0.00183 -0.00004 -0.00187 -3.02584 D35 -0.84936 0.00000 -0.00139 -0.00018 -0.00158 -0.85094 D36 1.23969 -0.00000 -0.00123 -0.00006 -0.00130 1.23839 D37 0.84831 0.00001 0.00147 0.00017 0.00164 0.84995 D38 -2.29093 0.00001 0.00212 0.00017 0.00229 -2.28864 D39 -1.34787 0.00001 0.00138 0.00034 0.00173 -1.34614 D40 1.79608 0.00001 0.00204 0.00034 0.00238 1.79846 D41 2.90726 -0.00001 0.00083 0.00016 0.00099 2.90825 D42 -0.23198 -0.00001 0.00148 0.00016 0.00164 -0.23034 D43 1.06020 0.00001 -0.00022 -0.00035 -0.00057 1.05962 D44 3.13870 0.00001 -0.00038 -0.00024 -0.00063 3.13807 D45 -1.03181 0.00000 -0.00042 -0.00032 -0.00075 -1.03256 D46 -3.04698 -0.00001 -0.00064 -0.00054 -0.00118 -3.04815 D47 -0.96848 -0.00001 -0.00080 -0.00043 -0.00123 -0.96971 D48 1.14420 -0.00002 -0.00084 -0.00051 -0.00135 1.14285 D49 -1.04324 0.00001 -0.00018 -0.00040 -0.00058 -1.04382 D50 1.03526 0.00000 -0.00034 -0.00029 -0.00064 1.03463 D51 -3.13525 0.00000 -0.00038 -0.00037 -0.00075 -3.13600 D52 -0.87808 -0.00001 -0.00071 0.00016 -0.00056 -0.87863 D53 -3.08590 0.00000 -0.00017 -0.00004 -0.00021 -3.08611 D54 1.12724 0.00000 -0.00024 0.00000 -0.00023 1.12701 D55 2.26113 -0.00001 -0.00136 0.00016 -0.00121 2.25992 D56 0.05331 0.00000 -0.00083 -0.00004 -0.00087 0.05245 D57 -2.01674 0.00000 -0.00089 0.00000 -0.00089 -2.01762 D58 -1.07649 -0.00000 -0.00189 -0.00018 -0.00208 -1.07856 D59 1.01793 0.00000 -0.00181 -0.00014 -0.00196 1.01597 D60 3.12322 -0.00001 -0.00236 0.00001 -0.00235 3.12086 D61 1.10180 -0.00000 -0.00240 0.00010 -0.00230 1.09950 D62 -3.08697 0.00000 -0.00233 0.00014 -0.00218 -3.08915 D63 -0.98168 -0.00001 -0.00288 0.00029 -0.00258 -0.98426 D64 3.13950 -0.00000 -0.00195 -0.00011 -0.00206 3.13744 D65 -1.04927 0.00000 -0.00188 -0.00006 -0.00194 -1.05121 D66 1.05602 -0.00001 -0.00242 0.00009 -0.00233 1.05368 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004583 0.001800 NO RMS Displacement 0.001113 0.001200 YES Predicted change in Energy=-2.087768D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000221 -0.008570 0.010422 2 6 0 -0.000127 -0.022786 1.540643 3 6 0 1.428712 0.000628 2.092216 4 6 0 2.263183 1.184598 1.557076 5 6 0 2.162848 1.272010 0.034317 6 6 0 0.759298 1.207414 -0.566688 7 6 0 0.776349 1.224988 -2.091993 8 1 0 1.289165 0.345422 -2.486658 9 1 0 -0.244071 1.231305 -2.482699 10 1 0 1.299191 2.102482 -2.472971 11 1 0 0.240307 2.107486 -0.207679 12 8 0 3.154864 1.383717 -0.653341 13 6 0 1.877692 2.527744 2.204949 14 1 0 2.045008 2.479732 3.283748 15 1 0 2.488069 3.341311 1.807394 16 1 0 0.828988 2.784206 2.043905 17 1 0 3.319307 1.003540 1.769875 18 1 0 1.928521 -0.933061 1.811562 19 1 0 1.420510 0.030319 3.186239 20 1 0 -0.565637 0.837236 1.914999 21 1 0 -0.520736 -0.912617 1.905708 22 1 0 0.468286 -0.926487 -0.365278 23 1 0 -1.023625 -0.003695 -0.374395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530287 0.000000 3 C 2.524785 1.531784 0.000000 4 C 2.989446 2.565272 1.544183 0.000000 5 C 2.513446 2.936660 2.527907 1.528561 0.000000 6 C 1.545274 2.555574 2.995700 2.602415 1.528179 7 C 2.558161 3.918660 4.408202 3.940560 2.538855 8 H 2.832330 4.244644 4.593958 4.243196 2.824394 9 H 2.795107 4.221319 5.024204 4.754817 3.482857 10 H 3.508718 4.723779 5.027475 4.244181 2.778864 11 H 2.140772 2.766315 3.337765 2.838681 2.110153 12 O 3.511527 4.092161 3.525709 2.391795 1.212208 13 C 3.843662 3.236157 2.569164 1.540254 2.523851 14 H 4.592110 3.672001 2.818781 2.169417 3.468613 15 H 4.543149 4.192783 3.516180 2.182806 2.744372 16 H 3.552676 2.969833 2.847860 2.202876 2.846816 17 H 3.890550 3.482031 2.164276 1.092458 2.102769 18 H 2.795913 2.149809 1.095605 2.158991 2.841803 19 H 3.479159 2.174630 1.094456 2.167171 3.468064 20 H 2.159398 1.095255 2.169965 2.872455 3.342248 21 H 2.163517 1.093666 2.160822 3.502865 3.933995 22 H 1.096725 2.160699 2.796648 3.372504 2.804390 23 H 1.093786 2.171470 3.478239 3.993210 3.456599 6 7 8 9 10 6 C 0.000000 7 C 1.525502 0.000000 8 H 2.170271 1.091959 0.000000 9 H 2.162966 1.092680 1.770767 0.000000 10 H 2.174062 1.090185 1.757141 1.772202 0.000000 11 H 1.099258 2.148670 3.065733 2.485565 2.500561 12 O 2.403607 2.784286 2.814239 3.862971 2.696517 13 C 3.267422 4.623185 5.207693 5.306287 4.732700 14 H 4.254139 5.664139 6.198723 6.328536 5.817076 15 H 3.630211 4.755421 5.371369 5.506507 4.611904 16 H 3.050627 4.420360 5.165794 4.904396 4.592168 17 H 3.471994 4.629223 4.761583 5.552831 4.826002 18 H 3.406580 4.606779 4.529679 5.276866 5.288459 19 H 3.988385 5.449946 5.683160 6.029101 6.027872 20 H 2.837473 4.243497 4.801745 4.427013 4.932820 21 H 3.499394 4.715230 4.914395 4.891938 5.619233 22 H 2.163051 2.775841 2.606118 3.105961 3.782516 23 H 2.163926 2.774836 3.151593 2.564738 3.772993 11 12 13 14 15 11 H 0.000000 12 O 3.035967 0.000000 13 C 2.945916 3.333134 0.000000 14 H 3.947857 4.234820 1.092752 0.000000 15 H 3.261177 3.214344 1.092017 1.765854 0.000000 16 H 2.423659 3.827036 1.091553 1.763128 1.766027 17 H 3.822259 2.458364 2.142601 2.468763 2.481438 18 H 4.021483 3.598211 3.483461 3.718610 4.310843 19 H 4.150444 4.425160 2.721962 2.529650 3.742133 20 H 2.601700 4.553805 2.985255 3.374424 3.950581 21 H 3.763856 5.033082 4.204531 4.471026 5.211379 22 H 3.046606 3.554958 4.530365 5.234862 5.197512 23 H 2.466254 4.411632 4.634527 5.382001 5.318013 16 17 18 19 20 16 H 0.000000 17 H 3.073687 0.000000 18 H 3.883430 2.384627 0.000000 19 H 3.039526 2.560992 1.753828 0.000000 20 H 2.398393 3.891210 3.060306 2.492378 0.000000 21 H 3.937938 4.293722 2.451151 2.509447 1.750453 22 H 4.438864 4.051199 2.621252 3.799406 3.062577 23 H 4.129496 4.947068 3.789102 4.318919 2.481580 21 22 23 21 H 0.000000 22 H 2.477041 0.000000 23 H 2.505574 1.754260 0.000000 Stoichiometry C8H14O Framework group C1[X(C8H14O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660265 1.597283 -0.057995 2 6 0 -0.853553 1.797030 0.043170 3 6 0 -1.605764 0.708467 -0.728561 4 6 0 -1.213033 -0.720409 -0.294306 5 6 0 0.306914 -0.881540 -0.277058 6 6 0 1.104956 0.204747 0.442970 7 6 0 2.611454 -0.009725 0.335168 8 1 0 2.940131 0.046109 -0.704654 9 1 0 3.145162 0.754578 0.905206 10 1 0 2.900845 -0.990234 0.713794 11 1 0 0.812166 0.137380 1.500374 12 8 0 0.842650 -1.826992 -0.814234 13 6 0 -1.817025 -1.118296 1.065571 14 1 0 -2.907909 -1.089332 1.008639 15 1 0 -1.522976 -2.133469 1.340271 16 1 0 -1.509932 -0.449307 1.871570 17 1 0 -1.573449 -1.433078 -1.039737 18 1 0 -1.387269 0.820682 -1.796278 19 1 0 -2.687463 0.834278 -0.619323 20 1 0 -1.154263 1.792296 1.096325 21 1 0 -1.127351 2.780997 -0.347917 22 1 0 0.977164 1.713790 -1.101455 23 1 0 1.188661 2.365910 0.513301 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0691240 1.5634058 1.1003289 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.7225314087 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 9.41D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199223/Gau-1654455.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000181 0.000074 -0.000014 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -388.637741231 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0046 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 0.000003975 0.000007904 0.000000983 2 6 0.000009742 0.000009050 -0.000004047 3 6 -0.000021035 -0.000019168 0.000003433 4 6 0.000002048 0.000031640 0.000002248 5 6 0.000005864 -0.000011031 -0.000013035 6 6 -0.000009618 -0.000020783 -0.000003124 7 6 -0.000011586 0.000003680 -0.000012645 8 1 0.000002445 -0.000004210 0.000003733 9 1 0.000004177 -0.000001503 0.000004782 10 1 0.000004033 -0.000004100 0.000004857 11 1 0.000002727 0.000010764 0.000007887 12 8 0.000000390 -0.000002508 -0.000004239 13 6 0.000003162 0.000003658 0.000005082 14 1 0.000001226 0.000001846 -0.000000122 15 1 0.000005566 -0.000004239 -0.000001722 16 1 0.000008727 -0.000002563 -0.000000682 17 1 -0.000001030 -0.000003280 -0.000001480 18 1 -0.000001731 0.000004741 -0.000000275 19 1 0.000002177 0.000002828 0.000005601 20 1 0.000004830 -0.000002845 0.000000979 21 1 -0.000005585 -0.000002753 -0.000000009 22 1 -0.000004893 -0.000002150 0.000003348 23 1 -0.000005610 0.000005022 -0.000001554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031640 RMS 0.000007673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020153 RMS 0.000003827 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.05D-07 DEPred=-2.09D-07 R= 9.84D-01 Trust test= 9.84D-01 RLast= 1.08D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00241 0.00249 0.00286 0.00430 0.00567 Eigenvalues --- 0.01675 0.02236 0.03418 0.03562 0.04163 Eigenvalues --- 0.04370 0.04409 0.04622 0.04822 0.04873 Eigenvalues --- 0.05299 0.05430 0.05527 0.05562 0.05590 Eigenvalues --- 0.05927 0.06455 0.07302 0.08071 0.08274 Eigenvalues --- 0.08475 0.08973 0.11637 0.12939 0.14289 Eigenvalues --- 0.14786 0.15946 0.15990 0.16012 0.16098 Eigenvalues --- 0.16120 0.16705 0.19003 0.20492 0.24851 Eigenvalues --- 0.26053 0.27694 0.28096 0.28147 0.28678 Eigenvalues --- 0.29050 0.29666 0.29916 0.31710 0.31896 Eigenvalues --- 0.31914 0.31929 0.31956 0.32026 0.32075 Eigenvalues --- 0.32084 0.32106 0.32132 0.32144 0.32263 Eigenvalues --- 0.32870 0.35125 0.99802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-8.91239930D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.10133 -0.03930 -0.12926 0.10825 -0.03226 RFO-DIIS coefs: -0.00202 -0.00675 Iteration 1 RMS(Cart)= 0.00013488 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89182 -0.00000 0.00003 -0.00004 -0.00001 2.89182 R2 2.92014 -0.00001 0.00005 -0.00007 -0.00002 2.92012 R3 2.07251 0.00000 0.00001 -0.00001 -0.00000 2.07251 R4 2.06696 0.00000 0.00001 0.00000 0.00001 2.06697 R5 2.89465 -0.00001 0.00001 -0.00003 -0.00002 2.89463 R6 2.06973 -0.00001 -0.00000 -0.00002 -0.00002 2.06971 R7 2.06673 0.00001 0.00001 -0.00000 0.00001 2.06674 R8 2.91808 0.00002 0.00008 0.00001 0.00009 2.91817 R9 2.07039 -0.00000 0.00000 -0.00002 -0.00001 2.07038 R10 2.06822 0.00001 0.00001 0.00000 0.00001 2.06824 R11 2.88856 0.00001 -0.00000 0.00004 0.00003 2.88860 R12 2.91066 0.00000 -0.00003 0.00000 -0.00003 2.91063 R13 2.06445 -0.00000 -0.00000 -0.00001 -0.00001 2.06444 R14 2.88784 0.00000 0.00000 -0.00000 0.00000 2.88784 R15 2.29074 0.00000 0.00001 -0.00001 0.00001 2.29075 R16 2.88278 -0.00000 0.00001 -0.00002 -0.00001 2.88277 R17 2.07730 0.00001 -0.00000 0.00003 0.00003 2.07732 R18 2.06350 0.00000 0.00001 -0.00001 -0.00000 2.06350 R19 2.06487 -0.00001 0.00002 -0.00004 -0.00002 2.06484 R20 2.06015 -0.00000 0.00003 -0.00004 -0.00001 2.06014 R21 2.06500 0.00000 0.00003 -0.00003 0.00000 2.06500 R22 2.06361 -0.00000 0.00002 -0.00003 -0.00001 2.06361 R23 2.06274 -0.00001 0.00001 -0.00003 -0.00002 2.06271 A1 1.96154 0.00000 0.00005 -0.00002 0.00002 1.96156 A2 1.91227 -0.00000 -0.00001 0.00000 -0.00001 1.91226 A3 1.93011 0.00000 0.00001 -0.00001 -0.00000 1.93011 A4 1.89761 0.00000 0.00000 0.00001 0.00002 1.89762 A5 1.90172 -0.00000 -0.00004 0.00001 -0.00003 1.90169 A6 1.85741 0.00000 -0.00000 0.00001 0.00000 1.85741 A7 1.93876 0.00000 0.00004 0.00003 0.00006 1.93882 A8 1.91198 0.00000 -0.00002 0.00004 0.00002 1.91200 A9 1.91926 -0.00001 -0.00001 -0.00005 -0.00006 1.91920 A10 1.92468 -0.00000 -0.00003 0.00000 -0.00003 1.92466 A11 1.91375 0.00000 0.00001 -0.00001 -0.00000 1.91375 A12 1.85355 0.00000 0.00000 -0.00000 -0.00000 1.85355 A13 1.97253 -0.00000 0.00003 -0.00002 0.00001 1.97253 A14 1.89681 0.00000 -0.00002 0.00003 0.00002 1.89683 A15 1.93196 0.00000 0.00002 0.00001 0.00003 1.93200 A16 1.89454 -0.00000 -0.00001 -0.00006 -0.00006 1.89448 A17 1.90674 -0.00000 -0.00004 0.00002 -0.00001 1.90673 A18 1.85730 0.00000 0.00001 0.00001 0.00001 1.85732 A19 1.93222 -0.00001 -0.00011 -0.00001 -0.00012 1.93210 A20 1.96881 0.00000 0.00003 0.00001 0.00004 1.96886 A21 1.90482 0.00000 0.00003 -0.00008 -0.00006 1.90476 A22 1.93129 0.00001 0.00009 0.00006 0.00015 1.93144 A23 1.84106 -0.00000 -0.00007 0.00005 -0.00002 1.84104 A24 1.88026 -0.00000 0.00002 -0.00002 -0.00000 1.88026 A25 2.03718 -0.00000 -0.00000 -0.00003 -0.00004 2.03714 A26 2.11376 0.00000 0.00003 0.00000 0.00003 2.11379 A27 2.13224 -0.00000 -0.00002 0.00003 0.00001 2.13225 A28 1.91511 0.00000 -0.00002 0.00002 -0.00000 1.91511 A29 1.96923 -0.00000 0.00002 -0.00002 0.00001 1.96924 A30 1.86547 0.00000 0.00002 0.00000 0.00002 1.86548 A31 1.96327 -0.00000 -0.00004 0.00001 -0.00002 1.96325 A32 1.84478 -0.00000 -0.00001 -0.00004 -0.00005 1.84473 A33 1.89905 0.00000 0.00003 0.00002 0.00005 1.89910 A34 1.93623 -0.00001 -0.00001 -0.00004 -0.00005 1.93618 A35 1.92533 -0.00000 -0.00004 0.00005 0.00001 1.92534 A36 1.94341 -0.00001 0.00001 -0.00006 -0.00005 1.94336 A37 1.89019 0.00000 0.00004 0.00001 0.00005 1.89024 A38 1.87215 0.00000 -0.00000 -0.00001 -0.00001 1.87214 A39 1.89469 0.00001 0.00001 0.00004 0.00005 1.89474 A40 1.91625 0.00000 0.00001 0.00002 0.00003 1.91628 A41 1.93548 -0.00000 0.00001 -0.00003 -0.00002 1.93546 A42 1.96414 -0.00000 0.00001 -0.00002 -0.00001 1.96413 A43 1.88237 0.00000 -0.00001 0.00000 -0.00000 1.88237 A44 1.87872 -0.00000 -0.00001 0.00000 -0.00001 1.87871 A45 1.88415 0.00000 -0.00002 0.00004 0.00001 1.88416 D1 -0.99084 0.00000 0.00021 -0.00002 0.00018 -0.99066 D2 1.13975 0.00000 0.00018 0.00002 0.00020 1.13996 D3 -3.11259 0.00000 0.00017 0.00001 0.00018 -3.11241 D4 1.12080 0.00000 0.00023 -0.00002 0.00021 1.12101 D5 -3.03179 0.00000 0.00021 0.00002 0.00023 -3.03156 D6 -1.00094 0.00000 0.00020 0.00001 0.00021 -1.00074 D7 -3.12035 0.00000 0.00022 -0.00002 0.00020 -3.12015 D8 -0.98976 0.00000 0.00020 0.00003 0.00023 -0.98953 D9 1.04109 -0.00000 0.00019 0.00002 0.00020 1.04129 D10 0.92872 -0.00000 -0.00009 0.00003 -0.00006 0.92866 D11 3.13281 -0.00000 -0.00013 0.00005 -0.00008 3.13273 D12 -1.06369 -0.00000 -0.00008 0.00007 -0.00001 -1.06369 D13 -1.19132 0.00000 -0.00010 0.00003 -0.00007 -1.19139 D14 1.01278 -0.00000 -0.00015 0.00005 -0.00010 1.01268 D15 3.09946 0.00000 -0.00010 0.00007 -0.00002 3.09944 D16 3.07427 0.00000 -0.00008 0.00001 -0.00007 3.07420 D17 -1.00482 -0.00000 -0.00012 0.00003 -0.00009 -1.00491 D18 1.08187 0.00000 -0.00007 0.00005 -0.00002 1.08185 D19 0.95728 0.00000 -0.00008 0.00002 -0.00006 0.95722 D20 -1.14693 0.00000 -0.00008 0.00008 0.00000 -1.14693 D21 3.10251 0.00000 -0.00009 0.00004 -0.00004 3.10247 D22 -1.16591 -0.00000 -0.00006 -0.00005 -0.00011 -1.16602 D23 3.01306 0.00000 -0.00007 0.00002 -0.00005 3.01301 D24 0.97932 -0.00000 -0.00007 -0.00002 -0.00010 0.97922 D25 3.08224 -0.00000 -0.00006 -0.00004 -0.00009 3.08215 D26 0.97803 0.00000 -0.00006 0.00002 -0.00003 0.97800 D27 -1.05571 -0.00000 -0.00007 -0.00001 -0.00008 -1.05579 D28 -0.86666 -0.00000 -0.00013 -0.00001 -0.00013 -0.86680 D29 1.30823 0.00000 -0.00006 0.00007 0.00001 1.30824 D30 -2.88562 0.00000 0.00001 -0.00001 -0.00001 -2.88563 D31 1.23884 -0.00000 -0.00013 -0.00002 -0.00015 1.23869 D32 -2.86945 0.00000 -0.00007 0.00006 -0.00001 -2.86946 D33 -0.78012 0.00000 0.00000 -0.00002 -0.00002 -0.78014 D34 -3.02584 -0.00000 -0.00015 -0.00002 -0.00017 -3.02601 D35 -0.85094 0.00000 -0.00009 0.00005 -0.00003 -0.85097 D36 1.23839 -0.00000 -0.00002 -0.00003 -0.00004 1.23834 D37 0.84995 0.00000 0.00026 0.00002 0.00027 0.85022 D38 -2.28864 0.00000 0.00029 0.00001 0.00030 -2.28834 D39 -1.34614 -0.00000 0.00022 -0.00003 0.00019 -1.34595 D40 1.79846 -0.00000 0.00026 -0.00004 0.00022 1.79868 D41 2.90825 -0.00000 0.00019 -0.00006 0.00013 2.90838 D42 -0.23034 -0.00000 0.00023 -0.00006 0.00016 -0.23018 D43 1.05962 0.00000 -0.00007 -0.00016 -0.00023 1.05939 D44 3.13807 0.00000 -0.00006 -0.00017 -0.00023 3.13784 D45 -1.03256 0.00000 -0.00008 -0.00016 -0.00023 -1.03279 D46 -3.04815 -0.00000 -0.00012 -0.00012 -0.00024 -3.04839 D47 -0.96971 -0.00000 -0.00011 -0.00013 -0.00024 -0.96994 D48 1.14285 -0.00000 -0.00012 -0.00012 -0.00024 1.14261 D49 -1.04382 0.00000 -0.00014 -0.00004 -0.00018 -1.04400 D50 1.03463 0.00000 -0.00013 -0.00005 -0.00018 1.03444 D51 -3.13600 0.00000 -0.00014 -0.00004 -0.00019 -3.13619 D52 -0.87863 -0.00000 -0.00017 -0.00004 -0.00021 -0.87884 D53 -3.08611 -0.00000 -0.00016 -0.00004 -0.00020 -3.08631 D54 1.12701 -0.00000 -0.00017 -0.00005 -0.00022 1.12679 D55 2.25992 -0.00000 -0.00021 -0.00003 -0.00024 2.25968 D56 0.05245 -0.00000 -0.00020 -0.00004 -0.00023 0.05222 D57 -2.01762 -0.00000 -0.00020 -0.00005 -0.00025 -2.01787 D58 -1.07856 -0.00000 -0.00010 -0.00002 -0.00012 -1.07869 D59 1.01597 -0.00000 -0.00009 0.00000 -0.00009 1.01588 D60 3.12086 0.00000 -0.00010 0.00005 -0.00005 3.12082 D61 1.09950 0.00000 -0.00014 0.00000 -0.00013 1.09937 D62 -3.08915 0.00000 -0.00012 0.00002 -0.00010 -3.08925 D63 -0.98426 0.00000 -0.00013 0.00007 -0.00006 -0.98432 D64 3.13744 -0.00000 -0.00015 -0.00003 -0.00018 3.13726 D65 -1.05121 -0.00000 -0.00014 -0.00001 -0.00014 -1.05135 D66 1.05368 -0.00000 -0.00015 0.00004 -0.00010 1.05358 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000799 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-8.466106D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5303 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5453 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5318 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0953 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0937 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5442 -DE/DX = 0.0 ! ! R9 R(3,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(3,19) 1.0945 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5286 -DE/DX = 0.0 ! ! R12 R(4,13) 1.5403 -DE/DX = 0.0 ! ! R13 R(4,17) 1.0925 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5282 -DE/DX = 0.0 ! ! R15 R(5,12) 1.2122 -DE/DX = 0.0 ! ! R16 R(6,7) 1.5255 -DE/DX = 0.0 ! ! R17 R(6,11) 1.0993 -DE/DX = 0.0 ! ! R18 R(7,8) 1.092 -DE/DX = 0.0 ! ! R19 R(7,9) 1.0927 -DE/DX = 0.0 ! ! R20 R(7,10) 1.0902 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0928 -DE/DX = 0.0 ! ! R22 R(13,15) 1.092 -DE/DX = 0.0 ! ! R23 R(13,16) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.3878 -DE/DX = 0.0 ! ! A2 A(2,1,22) 109.5648 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.5873 -DE/DX = 0.0 ! ! A4 A(6,1,22) 108.725 -DE/DX = 0.0 ! ! A5 A(6,1,23) 108.9604 -DE/DX = 0.0 ! ! A6 A(22,1,23) 106.4216 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.0828 -DE/DX = 0.0 ! ! A8 A(1,2,20) 109.5486 -DE/DX = 0.0 ! ! A9 A(1,2,21) 109.9653 -DE/DX = 0.0 ! ! A10 A(3,2,20) 110.2763 -DE/DX = 0.0 ! ! A11 A(3,2,21) 109.6499 -DE/DX = 0.0 ! ! A12 A(20,2,21) 106.2006 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.0174 -DE/DX = 0.0 ! ! A14 A(2,3,18) 108.6791 -DE/DX = 0.0 ! ! A15 A(2,3,19) 110.6934 -DE/DX = 0.0 ! ! A16 A(4,3,18) 108.549 -DE/DX = 0.0 ! ! A17 A(4,3,19) 109.2484 -DE/DX = 0.0 ! ! A18 A(18,3,19) 106.4155 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.7083 -DE/DX = 0.0 ! ! A20 A(3,4,13) 112.8047 -DE/DX = 0.0 ! ! A21 A(3,4,17) 109.1381 -DE/DX = 0.0 ! ! A22 A(5,4,13) 110.6547 -DE/DX = 0.0 ! ! A23 A(5,4,17) 105.4849 -DE/DX = 0.0 ! ! A24 A(13,4,17) 107.7308 -DE/DX = 0.0 ! ! A25 A(4,5,6) 116.7218 -DE/DX = 0.0 ! ! A26 A(4,5,12) 121.1096 -DE/DX = 0.0 ! ! A27 A(6,5,12) 122.1684 -DE/DX = 0.0 ! ! A28 A(1,6,5) 109.7275 -DE/DX = 0.0 ! ! A29 A(1,6,7) 112.8286 -DE/DX = 0.0 ! ! A30 A(1,6,11) 106.8834 -DE/DX = 0.0 ! ! A31 A(5,6,7) 112.4873 -DE/DX = 0.0 ! ! A32 A(5,6,11) 105.6983 -DE/DX = 0.0 ! ! A33 A(7,6,11) 108.8078 -DE/DX = 0.0 ! ! A34 A(6,7,8) 110.9376 -DE/DX = 0.0 ! ! A35 A(6,7,9) 110.313 -DE/DX = 0.0 ! ! A36 A(6,7,10) 111.3491 -DE/DX = 0.0 ! ! A37 A(8,7,9) 108.3001 -DE/DX = 0.0 ! ! A38 A(8,7,10) 107.2661 -DE/DX = 0.0 ! ! A39 A(9,7,10) 108.558 -DE/DX = 0.0 ! ! A40 A(4,13,14) 109.7929 -DE/DX = 0.0 ! ! A41 A(4,13,15) 110.8946 -DE/DX = 0.0 ! ! A42 A(4,13,16) 112.537 -DE/DX = 0.0 ! ! A43 A(14,13,15) 107.8519 -DE/DX = 0.0 ! ! A44 A(14,13,16) 107.6427 -DE/DX = 0.0 ! ! A45 A(15,13,16) 107.9538 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -56.771 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) 65.3031 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) -178.3381 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 64.2172 -DE/DX = 0.0 ! ! D5 D(22,1,2,20) -173.7087 -DE/DX = 0.0 ! ! D6 D(22,1,2,21) -57.3499 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -178.7832 -DE/DX = 0.0 ! ! D8 D(23,1,2,20) -56.709 -DE/DX = 0.0 ! ! D9 D(23,1,2,21) 59.6498 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 53.2115 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 179.4969 -DE/DX = 0.0 ! ! D12 D(2,1,6,11) -60.9447 -DE/DX = 0.0 ! ! D13 D(22,1,6,5) -68.2576 -DE/DX = 0.0 ! ! D14 D(22,1,6,7) 58.0278 -DE/DX = 0.0 ! ! D15 D(22,1,6,11) 177.5862 -DE/DX = 0.0 ! ! D16 D(23,1,6,5) 176.1427 -DE/DX = 0.0 ! ! D17 D(23,1,6,7) -57.5719 -DE/DX = 0.0 ! ! D18 D(23,1,6,11) 61.9865 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.8482 -DE/DX = 0.0 ! ! D20 D(1,2,3,18) -65.7141 -DE/DX = 0.0 ! ! D21 D(1,2,3,19) 177.7608 -DE/DX = 0.0 ! ! D22 D(20,2,3,4) -66.8018 -DE/DX = 0.0 ! ! D23 D(20,2,3,18) 172.6358 -DE/DX = 0.0 ! ! D24 D(20,2,3,19) 56.1107 -DE/DX = 0.0 ! ! D25 D(21,2,3,4) 176.5995 -DE/DX = 0.0 ! ! D26 D(21,2,3,18) 56.0372 -DE/DX = 0.0 ! ! D27 D(21,2,3,19) -60.488 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -49.6561 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) 74.9563 -DE/DX = 0.0 ! ! D30 D(2,3,4,17) -165.334 -DE/DX = 0.0 ! ! D31 D(18,3,4,5) 70.9804 -DE/DX = 0.0 ! ! D32 D(18,3,4,13) -164.4072 -DE/DX = 0.0 ! ! D33 D(18,3,4,17) -44.6975 -DE/DX = 0.0 ! ! D34 D(19,3,4,5) -173.3677 -DE/DX = 0.0 ! ! D35 D(19,3,4,13) -48.7553 -DE/DX = 0.0 ! ! D36 D(19,3,4,17) 70.9544 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 48.6983 -DE/DX = 0.0 ! ! D38 D(3,4,5,12) -131.1296 -DE/DX = 0.0 ! ! D39 D(13,4,5,6) -77.128 -DE/DX = 0.0 ! ! D40 D(13,4,5,12) 103.044 -DE/DX = 0.0 ! ! D41 D(17,4,5,6) 166.6303 -DE/DX = 0.0 ! ! D42 D(17,4,5,12) -13.1976 -DE/DX = 0.0 ! ! D43 D(3,4,13,14) 60.712 -DE/DX = 0.0 ! ! D44 D(3,4,13,15) 179.7982 -DE/DX = 0.0 ! ! D45 D(3,4,13,16) -59.1612 -DE/DX = 0.0 ! ! D46 D(5,4,13,14) -174.6463 -DE/DX = 0.0 ! ! D47 D(5,4,13,15) -55.56 -DE/DX = 0.0 ! ! D48 D(5,4,13,16) 65.4805 -DE/DX = 0.0 ! ! D49 D(17,4,13,14) -59.8065 -DE/DX = 0.0 ! ! D50 D(17,4,13,15) 59.2798 -DE/DX = 0.0 ! ! D51 D(17,4,13,16) -179.6797 -DE/DX = 0.0 ! ! D52 D(4,5,6,1) -50.3421 -DE/DX = 0.0 ! ! D53 D(4,5,6,7) -176.8209 -DE/DX = 0.0 ! ! D54 D(4,5,6,11) 64.5729 -DE/DX = 0.0 ! ! D55 D(12,5,6,1) 129.4839 -DE/DX = 0.0 ! ! D56 D(12,5,6,7) 3.0051 -DE/DX = 0.0 ! ! D57 D(12,5,6,11) -115.6012 -DE/DX = 0.0 ! ! D58 D(1,6,7,8) -61.7972 -DE/DX = 0.0 ! ! D59 D(1,6,7,9) 58.2108 -DE/DX = 0.0 ! ! D60 D(1,6,7,10) 178.8122 -DE/DX = 0.0 ! ! D61 D(5,6,7,8) 62.9967 -DE/DX = 0.0 ! ! D62 D(5,6,7,9) -176.9953 -DE/DX = 0.0 ! ! D63 D(5,6,7,10) -56.3939 -DE/DX = 0.0 ! ! D64 D(11,6,7,8) 179.7622 -DE/DX = 0.0 ! ! D65 D(11,6,7,9) -60.2298 -DE/DX = 0.0 ! ! D66 D(11,6,7,10) 60.3716 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000221 -0.008570 0.010422 2 6 0 -0.000127 -0.022786 1.540643 3 6 0 1.428712 0.000628 2.092216 4 6 0 2.263183 1.184598 1.557076 5 6 0 2.162848 1.272010 0.034317 6 6 0 0.759298 1.207414 -0.566688 7 6 0 0.776349 1.224988 -2.091993 8 1 0 1.289165 0.345422 -2.486658 9 1 0 -0.244071 1.231305 -2.482699 10 1 0 1.299191 2.102482 -2.472971 11 1 0 0.240307 2.107486 -0.207679 12 8 0 3.154864 1.383717 -0.653341 13 6 0 1.877692 2.527744 2.204949 14 1 0 2.045008 2.479732 3.283748 15 1 0 2.488069 3.341311 1.807394 16 1 0 0.828988 2.784206 2.043905 17 1 0 3.319307 1.003540 1.769875 18 1 0 1.928521 -0.933061 1.811562 19 1 0 1.420510 0.030319 3.186239 20 1 0 -0.565637 0.837236 1.914999 21 1 0 -0.520736 -0.912617 1.905708 22 1 0 0.468286 -0.926487 -0.365278 23 1 0 -1.023625 -0.003695 -0.374395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530287 0.000000 3 C 2.524785 1.531784 0.000000 4 C 2.989446 2.565272 1.544183 0.000000 5 C 2.513446 2.936660 2.527907 1.528561 0.000000 6 C 1.545274 2.555574 2.995700 2.602415 1.528179 7 C 2.558161 3.918660 4.408202 3.940560 2.538855 8 H 2.832330 4.244644 4.593958 4.243196 2.824394 9 H 2.795107 4.221319 5.024204 4.754817 3.482857 10 H 3.508718 4.723779 5.027475 4.244181 2.778864 11 H 2.140772 2.766315 3.337765 2.838681 2.110153 12 O 3.511527 4.092161 3.525709 2.391795 1.212208 13 C 3.843662 3.236157 2.569164 1.540254 2.523851 14 H 4.592110 3.672001 2.818781 2.169417 3.468613 15 H 4.543149 4.192783 3.516180 2.182806 2.744372 16 H 3.552676 2.969833 2.847860 2.202876 2.846816 17 H 3.890550 3.482031 2.164276 1.092458 2.102769 18 H 2.795913 2.149809 1.095605 2.158991 2.841803 19 H 3.479159 2.174630 1.094456 2.167171 3.468064 20 H 2.159398 1.095255 2.169965 2.872455 3.342248 21 H 2.163517 1.093666 2.160822 3.502865 3.933995 22 H 1.096725 2.160699 2.796648 3.372504 2.804390 23 H 1.093786 2.171470 3.478239 3.993210 3.456599 6 7 8 9 10 6 C 0.000000 7 C 1.525502 0.000000 8 H 2.170271 1.091959 0.000000 9 H 2.162966 1.092680 1.770767 0.000000 10 H 2.174062 1.090185 1.757141 1.772202 0.000000 11 H 1.099258 2.148670 3.065733 2.485565 2.500561 12 O 2.403607 2.784286 2.814239 3.862971 2.696517 13 C 3.267422 4.623185 5.207693 5.306287 4.732700 14 H 4.254139 5.664139 6.198723 6.328536 5.817076 15 H 3.630211 4.755421 5.371369 5.506507 4.611904 16 H 3.050627 4.420360 5.165794 4.904396 4.592168 17 H 3.471994 4.629223 4.761583 5.552831 4.826002 18 H 3.406580 4.606779 4.529679 5.276866 5.288459 19 H 3.988385 5.449946 5.683160 6.029101 6.027872 20 H 2.837473 4.243497 4.801745 4.427013 4.932820 21 H 3.499394 4.715230 4.914395 4.891938 5.619233 22 H 2.163051 2.775841 2.606118 3.105961 3.782516 23 H 2.163926 2.774836 3.151593 2.564738 3.772993 11 12 13 14 15 11 H 0.000000 12 O 3.035967 0.000000 13 C 2.945916 3.333134 0.000000 14 H 3.947857 4.234820 1.092752 0.000000 15 H 3.261177 3.214344 1.092017 1.765854 0.000000 16 H 2.423659 3.827036 1.091553 1.763128 1.766027 17 H 3.822259 2.458364 2.142601 2.468763 2.481438 18 H 4.021483 3.598211 3.483461 3.718610 4.310843 19 H 4.150444 4.425160 2.721962 2.529650 3.742133 20 H 2.601700 4.553805 2.985255 3.374424 3.950581 21 H 3.763856 5.033082 4.204531 4.471026 5.211379 22 H 3.046606 3.554958 4.530365 5.234862 5.197512 23 H 2.466254 4.411632 4.634527 5.382001 5.318013 16 17 18 19 20 16 H 0.000000 17 H 3.073687 0.000000 18 H 3.883430 2.384627 0.000000 19 H 3.039526 2.560992 1.753828 0.000000 20 H 2.398393 3.891210 3.060306 2.492378 0.000000 21 H 3.937938 4.293722 2.451151 2.509447 1.750453 22 H 4.438864 4.051199 2.621252 3.799406 3.062577 23 H 4.129496 4.947068 3.789102 4.318919 2.481580 21 22 23 21 H 0.000000 22 H 2.477041 0.000000 23 H 2.505574 1.754260 0.000000 Stoichiometry C8H14O Framework group C1[X(C8H14O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660265 1.597283 -0.057995 2 6 0 -0.853553 1.797030 0.043170 3 6 0 -1.605764 0.708467 -0.728561 4 6 0 -1.213033 -0.720409 -0.294306 5 6 0 0.306914 -0.881540 -0.277058 6 6 0 1.104956 0.204747 0.442970 7 6 0 2.611454 -0.009725 0.335168 8 1 0 2.940131 0.046109 -0.704654 9 1 0 3.145162 0.754578 0.905206 10 1 0 2.900845 -0.990234 0.713794 11 1 0 0.812166 0.137380 1.500374 12 8 0 0.842650 -1.826992 -0.814234 13 6 0 -1.817025 -1.118296 1.065571 14 1 0 -2.907909 -1.089332 1.008639 15 1 0 -1.522976 -2.133469 1.340271 16 1 0 -1.509932 -0.449307 1.871570 17 1 0 -1.573449 -1.433078 -1.039737 18 1 0 -1.387269 0.820682 -1.796278 19 1 0 -2.687463 0.834278 -0.619323 20 1 0 -1.154263 1.792296 1.096325 21 1 0 -1.127351 2.780997 -0.347917 22 1 0 0.977164 1.713790 -1.101455 23 1 0 1.188661 2.365910 0.513301 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0691240 1.5634058 1.1003289 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.11225 -10.25373 -10.18472 -10.18344 -10.17808 Alpha occ. eigenvalues -- -10.17718 -10.17546 -10.17248 -10.15786 -1.04534 Alpha occ. eigenvalues -- -0.84514 -0.79070 -0.75444 -0.68877 -0.66951 Alpha occ. eigenvalues -- -0.61071 -0.59094 -0.52420 -0.48303 -0.47440 Alpha occ. eigenvalues -- -0.45918 -0.44726 -0.43664 -0.41519 -0.41395 Alpha occ. eigenvalues -- -0.39538 -0.38420 -0.37751 -0.37119 -0.36108 Alpha occ. eigenvalues -- -0.34473 -0.33532 -0.32756 -0.32263 -0.24470 Alpha virt. eigenvalues -- -0.02649 -0.00222 0.01072 0.01572 0.02000 Alpha virt. eigenvalues -- 0.03754 0.04105 0.04398 0.05214 0.05485 Alpha virt. eigenvalues -- 0.06615 0.07372 0.08094 0.08442 0.08561 Alpha virt. eigenvalues -- 0.09177 0.09855 0.10495 0.11461 0.12456 Alpha virt. eigenvalues -- 0.13054 0.13153 0.13307 0.14178 0.15176 Alpha virt. eigenvalues -- 0.15410 0.16475 0.16994 0.17545 0.17731 Alpha virt. eigenvalues -- 0.18198 0.18625 0.18840 0.19175 0.20242 Alpha virt. eigenvalues -- 0.20565 0.21660 0.22364 0.22776 0.23236 Alpha virt. eigenvalues -- 0.23582 0.24055 0.25014 0.25600 0.26110 Alpha virt. eigenvalues -- 0.26432 0.27354 0.28392 0.28967 0.29425 Alpha virt. eigenvalues -- 0.31047 0.32075 0.32324 0.33254 0.34572 Alpha virt. eigenvalues -- 0.34784 0.36046 0.37919 0.38812 0.40053 Alpha virt. eigenvalues -- 0.40926 0.41695 0.43898 0.45306 0.45854 Alpha virt. eigenvalues -- 0.47738 0.48632 0.49141 0.50557 0.51424 Alpha virt. eigenvalues -- 0.53438 0.53880 0.55514 0.56216 0.56938 Alpha virt. eigenvalues -- 0.57581 0.58152 0.58602 0.60592 0.61166 Alpha virt. eigenvalues -- 0.61388 0.62770 0.63751 0.64937 0.64997 Alpha virt. eigenvalues -- 0.66527 0.67012 0.67707 0.68212 0.70866 Alpha virt. eigenvalues -- 0.71592 0.71750 0.72107 0.72909 0.73881 Alpha virt. eigenvalues -- 0.74377 0.75434 0.76562 0.79160 0.80984 Alpha virt. eigenvalues -- 0.81431 0.82525 0.85086 0.86079 0.87115 Alpha virt. eigenvalues -- 0.90833 0.90930 0.92267 0.94309 0.96565 Alpha virt. eigenvalues -- 0.98094 1.01608 1.02845 1.05697 1.07388 Alpha virt. eigenvalues -- 1.10413 1.11705 1.13311 1.13626 1.15354 Alpha virt. eigenvalues -- 1.17258 1.17880 1.18810 1.21232 1.21814 Alpha virt. eigenvalues -- 1.22534 1.25066 1.25316 1.28477 1.29237 Alpha virt. eigenvalues -- 1.30758 1.32210 1.32660 1.34046 1.34866 Alpha virt. eigenvalues -- 1.36424 1.37435 1.38171 1.39584 1.40526 Alpha virt. eigenvalues -- 1.42274 1.43014 1.44031 1.46349 1.48495 Alpha virt. eigenvalues -- 1.51045 1.52142 1.53068 1.55276 1.58608 Alpha virt. eigenvalues -- 1.63206 1.73203 1.74291 1.76319 1.78102 Alpha virt. eigenvalues -- 1.79840 1.81456 1.85488 1.86433 1.87032 Alpha virt. eigenvalues -- 1.88679 1.92131 1.94234 1.96603 1.99530 Alpha virt. eigenvalues -- 2.01346 2.05844 2.07091 2.09570 2.10399 Alpha virt. eigenvalues -- 2.15952 2.18642 2.21082 2.22245 2.22995 Alpha virt. eigenvalues -- 2.25091 2.25632 2.27317 2.29831 2.31467 Alpha virt. eigenvalues -- 2.31632 2.35112 2.35583 2.36992 2.38806 Alpha virt. eigenvalues -- 2.39693 2.41339 2.42996 2.46006 2.46961 Alpha virt. eigenvalues -- 2.49107 2.50280 2.54025 2.55309 2.58200 Alpha virt. eigenvalues -- 2.59925 2.60335 2.67269 2.70669 2.71525 Alpha virt. eigenvalues -- 2.72702 2.76440 2.78706 2.80292 2.81853 Alpha virt. eigenvalues -- 2.84230 2.85738 2.86296 2.87726 2.91788 Alpha virt. eigenvalues -- 2.93864 2.96818 2.99528 3.02554 3.03754 Alpha virt. eigenvalues -- 3.10619 3.18065 3.23520 3.26601 3.27099 Alpha virt. eigenvalues -- 3.29395 3.31408 3.32288 3.34980 3.35575 Alpha virt. eigenvalues -- 3.36197 3.37482 3.40055 3.43705 3.45947 Alpha virt. eigenvalues -- 3.46813 3.48190 3.50447 3.51944 3.55142 Alpha virt. eigenvalues -- 3.56614 3.57589 3.58519 3.59467 3.60871 Alpha virt. eigenvalues -- 3.61529 3.65068 3.65291 3.66362 3.68436 Alpha virt. eigenvalues -- 3.69075 3.71696 3.74688 3.75160 3.77371 Alpha virt. eigenvalues -- 3.79224 3.83136 3.85780 3.87064 3.91086 Alpha virt. eigenvalues -- 3.92274 3.96371 4.02772 4.08017 4.13053 Alpha virt. eigenvalues -- 4.22186 4.23073 4.24138 4.25339 4.26518 Alpha virt. eigenvalues -- 4.26752 4.28458 4.31490 4.35345 4.42242 Alpha virt. eigenvalues -- 4.44905 4.48029 4.53315 4.55917 4.60030 Alpha virt. eigenvalues -- 5.13560 5.40953 6.03007 6.84861 6.88305 Alpha virt. eigenvalues -- 7.08538 7.25434 7.26602 23.82546 23.94921 Alpha virt. eigenvalues -- 23.97475 23.99424 24.01331 24.04871 24.08385 Alpha virt. eigenvalues -- 24.12725 50.05392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.648939 -0.005142 -0.005155 -0.092230 0.143668 -0.046464 2 C -0.005142 5.572385 -0.062493 0.133225 -0.074636 0.110935 3 C -0.005155 -0.062493 5.603523 0.053104 -0.038313 -0.027251 4 C -0.092230 0.133225 0.053104 5.174818 0.118741 0.062462 5 C 0.143668 -0.074636 -0.038313 0.118741 5.416573 0.108304 6 C -0.046464 0.110935 -0.027251 0.062462 0.108304 5.177316 7 C 0.009605 -0.115883 0.016505 -0.057456 -0.051565 0.069859 8 H -0.008705 -0.009060 -0.000326 -0.001111 -0.027527 -0.030174 9 H -0.027741 0.004517 0.001152 0.000006 0.031876 -0.037945 10 H 0.020980 -0.001949 0.000721 0.000868 -0.017147 -0.037848 11 H -0.070296 -0.015465 0.009442 0.012722 -0.072335 0.432506 12 O -0.058363 0.013248 -0.036258 0.023746 0.421509 0.031467 13 C -0.025094 0.007814 -0.009588 0.153454 -0.110165 0.011295 14 H -0.002826 -0.004105 -0.006080 -0.052105 0.024731 -0.000454 15 H -0.001827 0.000567 0.011045 -0.046176 -0.005688 0.000487 16 H 0.004483 -0.004609 -0.008941 0.009949 -0.036416 0.004190 17 H -0.005613 0.006542 -0.012589 0.490622 -0.090596 -0.006305 18 H 0.002763 -0.054676 0.419815 -0.024965 0.006293 -0.006230 19 H 0.016500 -0.045689 0.416537 -0.061665 0.005735 0.001184 20 H -0.078866 0.462944 -0.064762 0.027712 -0.000118 0.004046 21 H -0.027703 0.411152 -0.030075 -0.005316 0.004481 0.000586 22 H 0.430185 -0.055341 0.011170 -0.001186 0.000853 -0.062133 23 H 0.418861 -0.014423 0.008064 -0.000526 0.009116 -0.053683 7 8 9 10 11 12 1 C 0.009605 -0.008705 -0.027741 0.020980 -0.070296 -0.058363 2 C -0.115883 -0.009060 0.004517 -0.001949 -0.015465 0.013248 3 C 0.016505 -0.000326 0.001152 0.000721 0.009442 -0.036258 4 C -0.057456 -0.001111 0.000006 0.000868 0.012722 0.023746 5 C -0.051565 -0.027527 0.031876 -0.017147 -0.072335 0.421509 6 C 0.069859 -0.030174 -0.037945 -0.037848 0.432506 0.031467 7 C 5.456722 0.451800 0.394338 0.418970 0.014017 -0.031617 8 H 0.451800 0.541485 -0.033447 -0.027359 0.007676 -0.003544 9 H 0.394338 -0.033447 0.583319 -0.028092 -0.007048 0.000696 10 H 0.418970 -0.027359 -0.028092 0.541417 -0.006402 -0.003308 11 H 0.014017 0.007676 -0.007048 -0.006402 0.618133 -0.002958 12 O -0.031617 -0.003544 0.000696 -0.003308 -0.002958 8.161223 13 C -0.020787 0.000876 0.000192 0.000087 -0.005141 -0.061590 14 H -0.000439 0.000001 -0.000001 -0.000003 0.000114 -0.001153 15 H -0.000967 0.000001 -0.000002 0.000014 0.000367 0.002606 16 H 0.001647 -0.000001 0.000035 0.000021 -0.001625 0.000573 17 H -0.004410 0.000008 0.000022 -0.000001 -0.000129 -0.005337 18 H 0.006132 -0.000031 0.000001 0.000003 -0.000484 -0.000208 19 H -0.000959 -0.000005 -0.000001 -0.000003 -0.000066 -0.000460 20 H 0.006008 0.000002 0.000051 -0.000005 -0.001080 -0.000633 21 H -0.001344 0.000027 -0.000036 0.000018 0.000147 0.000146 22 H 0.014669 0.003425 0.000101 -0.000360 0.007776 0.000005 23 H -0.016971 -0.000308 0.004323 -0.000129 -0.008189 -0.000795 13 14 15 16 17 18 1 C -0.025094 -0.002826 -0.001827 0.004483 -0.005613 0.002763 2 C 0.007814 -0.004105 0.000567 -0.004609 0.006542 -0.054676 3 C -0.009588 -0.006080 0.011045 -0.008941 -0.012589 0.419815 4 C 0.153454 -0.052105 -0.046176 0.009949 0.490622 -0.024965 5 C -0.110165 0.024731 -0.005688 -0.036416 -0.090596 0.006293 6 C 0.011295 -0.000454 0.000487 0.004190 -0.006305 -0.006230 7 C -0.020787 -0.000439 -0.000967 0.001647 -0.004410 0.006132 8 H 0.000876 0.000001 0.000001 -0.000001 0.000008 -0.000031 9 H 0.000192 -0.000001 -0.000002 0.000035 0.000022 0.000001 10 H 0.000087 -0.000003 0.000014 0.000021 -0.000001 0.000003 11 H -0.005141 0.000114 0.000367 -0.001625 -0.000129 -0.000484 12 O -0.061590 -0.001153 0.002606 0.000573 -0.005337 -0.000208 13 C 5.325468 0.413278 0.422611 0.401796 -0.042866 0.000715 14 H 0.413278 0.564941 -0.025339 -0.032710 -0.007237 0.000069 15 H 0.422611 -0.025339 0.540690 -0.032259 -0.005968 -0.000294 16 H 0.401796 -0.032710 -0.032259 0.568995 0.007283 -0.000428 17 H -0.042866 -0.007237 -0.005968 0.007283 0.593411 -0.011278 18 H 0.000715 0.000069 -0.000294 -0.000428 -0.011278 0.585573 19 H 0.009977 0.004022 0.000119 -0.000243 -0.004430 -0.035953 20 H -0.013387 0.000411 -0.000092 -0.001435 -0.000376 0.007304 21 H 0.004282 -0.000059 0.000028 0.000017 -0.000200 -0.007365 22 H -0.001770 0.000021 0.000017 -0.000094 -0.000214 0.000665 23 H 0.000344 -0.000014 -0.000004 0.000005 0.000102 0.000024 19 20 21 22 23 1 C 0.016500 -0.078866 -0.027703 0.430185 0.418861 2 C -0.045689 0.462944 0.411152 -0.055341 -0.014423 3 C 0.416537 -0.064762 -0.030075 0.011170 0.008064 4 C -0.061665 0.027712 -0.005316 -0.001186 -0.000526 5 C 0.005735 -0.000118 0.004481 0.000853 0.009116 6 C 0.001184 0.004046 0.000586 -0.062133 -0.053683 7 C -0.000959 0.006008 -0.001344 0.014669 -0.016971 8 H -0.000005 0.000002 0.000027 0.003425 -0.000308 9 H -0.000001 0.000051 -0.000036 0.000101 0.004323 10 H -0.000003 -0.000005 0.000018 -0.000360 -0.000129 11 H -0.000066 -0.001080 0.000147 0.007776 -0.008189 12 O -0.000460 -0.000633 0.000146 0.000005 -0.000795 13 C 0.009977 -0.013387 0.004282 -0.001770 0.000344 14 H 0.004022 0.000411 -0.000059 0.000021 -0.000014 15 H 0.000119 -0.000092 0.000028 0.000017 -0.000004 16 H -0.000243 -0.001435 0.000017 -0.000094 0.000005 17 H -0.004430 -0.000376 -0.000200 -0.000214 0.000102 18 H -0.035953 0.007304 -0.007365 0.000665 0.000024 19 H 0.604126 -0.006719 -0.003656 -0.000063 -0.000504 20 H -0.006719 0.591298 -0.039270 0.007457 -0.006462 21 H -0.003656 -0.039270 0.595339 -0.006751 -0.004824 22 H -0.000063 0.007457 -0.006751 0.580766 -0.038816 23 H -0.000504 -0.006462 -0.004824 -0.038816 0.597732 Mulliken charges: 1 1 C -0.239959 2 C -0.259859 3 C -0.249249 4 C 0.081307 5 C 0.232627 6 C 0.293849 7 C -0.557872 8 H 0.136295 9 H 0.113687 10 H 0.139508 11 H 0.088316 12 O -0.448998 13 C -0.461802 14 H 0.124938 15 H 0.140064 16 H 0.119767 17 H 0.099561 18 H 0.112557 19 H 0.102219 20 H 0.105971 21 H 0.110378 22 H 0.109617 23 H 0.107077 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023265 2 C -0.043510 3 C -0.034473 4 C 0.180868 5 C 0.232627 6 C 0.382165 7 C -0.168382 12 O -0.448998 13 C -0.077032 Electronic spatial extent (au): = 1235.6430 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4595 Y= 2.4501 Z= 1.3241 Tot= 3.1442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0445 YY= -62.1477 ZZ= -57.4491 XY= 3.2937 XZ= 1.6991 YZ= -3.2207 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8359 YY= -3.2673 ZZ= 1.4313 XY= 3.2937 XZ= 1.6991 YZ= -3.2207 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6128 YYY= 6.2222 ZZZ= -2.4587 XYY= -5.3487 XXY= -0.6754 XXZ= -0.0154 XZZ= 0.6215 YZZ= 1.4809 YYZ= 6.0131 XYZ= -2.6822 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -870.6597 YYYY= -610.8398 ZZZZ= -234.4858 XXXY= -1.0167 XXXZ= -0.0339 YYYX= 6.7536 YYYZ= -11.5228 ZZZX= -0.2928 ZZZY= 3.4822 XXYY= -247.6236 XXZZ= -186.5942 YYZZ= -142.1246 XXYZ= 0.5091 YYXZ= 8.6325 ZZXY= 1.3709 N-N= 4.807225314087D+02 E-N=-1.864807264640D+03 KE= 3.868739543731D+02 B after Tr= 0.017562 0.002432 -0.005395 Rot= 0.999980 -0.002729 -0.000491 -0.005631 Ang= -0.72 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 H,7,B8,6,A7,1,D6,0 H,7,B9,6,A8,1,D7,0 H,6,B10,1,A9,2,D8,0 O,5,B11,6,A10,1,D9,0 C,4,B12,3,A11,2,D10,0 H,13,B13,4,A12,3,D11,0 H,13,B14,4,A13,3,D12,0 H,13,B15,4,A14,3,D13,0 H,4,B16,3,A15,2,D14,0 H,3,B17,2,A16,1,D15,0 H,3,B18,2,A17,1,D16,0 H,2,B19,1,A18,6,D17,0 H,2,B20,1,A19,6,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.53028713 B2=1.5317836 B3=1.54418344 B4=1.52856148 B5=1.5452737 B6=1.52550202 B7=1.09195937 B8=1.09267983 B9=1.09018498 B10=1.09925836 B11=1.21220843 B12=1.54025439 B13=1.09275217 B14=1.09201713 B15=1.09155306 B16=1.09245782 B17=1.09560542 B18=1.09445617 B19=1.09525498 B20=1.09366562 B21=1.09672536 B22=1.09378637 A1=111.08277707 A2=113.01737095 A3=110.7083194 A4=112.3877797 A5=112.82855947 A6=110.93763815 A7=110.31304704 A8=111.34911697 A9=106.88342098 A10=122.16841095 A11=112.8046647 A12=109.79292988 A13=110.89458677 A14=112.53696119 A15=109.13807076 A16=108.67912461 A17=110.69342029 A18=109.54859323 A19=109.96534162 A20=109.5647511 A21=110.58727756 D1=54.84824129 D2=-49.65608981 D3=-56.77104988 D4=179.49690734 D5=-61.79717642 D6=58.21080212 D7=178.8122177 D8=-60.94470712 D9=129.48386592 D10=74.95632054 D11=60.71196671 D12=179.79823287 D13=-59.1612281 D14=-165.33398024 D15=-65.71413223 D16=177.76076038 D17=65.30310266 D18=-178.33807576 D19=64.21716909 D20=-178.78315536 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C8H14O1\ESSELMAN\14-Jan -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H14O (S,S)-2,6-dimethylcyc lohexanone\\0,1\C,0.0002209449,-0.0085702826,0.0104216193\C,-0.0001267 76,-0.0227864578,1.5406426753\C,1.428711666,0.0006283195,2.0922162836\ C,2.2631831621,1.1845980239,1.5570755887\C,2.1628476547,1.2720095565,0 .0343174968\C,0.7592980425,1.207413889,-0.5666877787\C,0.7763491639,1. 2249876141,-2.0919932719\H,1.2891649807,0.3454224846,-2.4866581729\H,- 0.2440713513,1.2313048528,-2.4826994081\H,1.2991905553,2.1024817395,-2 .4729712717\H,0.2403070962,2.1074862441,-0.2076792994\O,3.1548640895,1 .3837172062,-0.6533408993\C,1.8776921313,2.5277437736,2.2049488289\H,2 .045008348,2.4797324084,3.2837479243\H,2.4880690801,3.341310906,1.8073 939188\H,0.8289881793,2.7842059792,2.0439045782\H,3.319307457,1.003540 3252,1.7698752184\H,1.9285210342,-0.9330606254,1.8115620668\H,1.420509 6672,0.0303193116,3.1862388928\H,-0.5656373897,0.8372359788,1.91499895 2\H,-0.520736432,-0.9126165646,1.9057076704\H,0.4682855679,-0.92648734 28,-0.3652781349\H,-1.0236254031,-0.0036951787,-0.3743945988\\Version= ES64L-G16RevC.01\State=1-A\HF=-388.6377412\RMSD=9.981e-09\RMSF=7.673e- 06\Dipole=-0.9918019,-0.1351649,0.7268386\Quadrupole=-2.6203845,2.1492 288,0.4711557,-0.8059143,3.3162105,0.5232268\PG=C01 [X(C8H14O1)]\\@ The archive entry for this job was punched. SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 1 hours 4 minutes 3.3 seconds. Elapsed time: 0 days 1 hours 4 minutes 16.3 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 14 08:01:37 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-1704971/199223/Gau-1654455.chk" -------------------------------------- C8H14O (S,S)-2,6-dimethylcyclohexanone -------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0002209449,-0.0085702826,0.0104216193 C,0,-0.000126776,-0.0227864578,1.5406426753 C,0,1.428711666,0.0006283195,2.0922162836 C,0,2.2631831621,1.1845980239,1.5570755887 C,0,2.1628476547,1.2720095565,0.0343174968 C,0,0.7592980425,1.207413889,-0.5666877787 C,0,0.7763491639,1.2249876141,-2.0919932719 H,0,1.2891649807,0.3454224846,-2.4866581729 H,0,-0.2440713513,1.2313048528,-2.4826994081 H,0,1.2991905553,2.1024817395,-2.4729712717 H,0,0.2403070962,2.1074862441,-0.2076792994 O,0,3.1548640895,1.3837172062,-0.6533408993 C,0,1.8776921313,2.5277437736,2.2049488289 H,0,2.045008348,2.4797324084,3.2837479243 H,0,2.4880690801,3.341310906,1.8073939188 H,0,0.8289881793,2.7842059792,2.0439045782 H,0,3.319307457,1.0035403252,1.7698752184 H,0,1.9285210342,-0.9330606254,1.8115620668 H,0,1.4205096672,0.0303193116,3.1862388928 H,0,-0.5656373897,0.8372359788,1.914998952 H,0,-0.520736432,-0.9126165646,1.9057076704 H,0,0.4682855679,-0.9264873428,-0.3652781349 H,0,-1.0236254031,-0.0036951787,-0.3743945988 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5303 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5453 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0967 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5318 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.0953 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.0937 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5442 calculate D2E/DX2 analytically ! ! R9 R(3,18) 1.0956 calculate D2E/DX2 analytically ! ! R10 R(3,19) 1.0945 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5286 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.5403 calculate D2E/DX2 analytically ! ! R13 R(4,17) 1.0925 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5282 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.2122 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.5255 calculate D2E/DX2 analytically ! ! R17 R(6,11) 1.0993 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.092 calculate D2E/DX2 analytically ! ! R19 R(7,9) 1.0927 calculate D2E/DX2 analytically ! ! R20 R(7,10) 1.0902 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.0928 calculate D2E/DX2 analytically ! ! R22 R(13,15) 1.092 calculate D2E/DX2 analytically ! ! R23 R(13,16) 1.0916 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.3878 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 109.5648 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 110.5873 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 108.725 calculate D2E/DX2 analytically ! ! A5 A(6,1,23) 108.9604 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 106.4216 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.0828 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 109.5486 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 109.9653 calculate D2E/DX2 analytically ! ! A10 A(3,2,20) 110.2763 calculate D2E/DX2 analytically ! ! A11 A(3,2,21) 109.6499 calculate D2E/DX2 analytically ! ! A12 A(20,2,21) 106.2006 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.0174 calculate D2E/DX2 analytically ! ! A14 A(2,3,18) 108.6791 calculate D2E/DX2 analytically ! ! A15 A(2,3,19) 110.6934 calculate D2E/DX2 analytically ! ! A16 A(4,3,18) 108.549 calculate D2E/DX2 analytically ! ! A17 A(4,3,19) 109.2484 calculate D2E/DX2 analytically ! ! A18 A(18,3,19) 106.4155 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.7083 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 112.8047 calculate D2E/DX2 analytically ! ! A21 A(3,4,17) 109.1381 calculate D2E/DX2 analytically ! ! A22 A(5,4,13) 110.6547 calculate D2E/DX2 analytically ! ! A23 A(5,4,17) 105.4849 calculate D2E/DX2 analytically ! ! A24 A(13,4,17) 107.7308 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 116.7218 calculate D2E/DX2 analytically ! ! A26 A(4,5,12) 121.1096 calculate D2E/DX2 analytically ! ! A27 A(6,5,12) 122.1684 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 109.7275 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 112.8286 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 106.8834 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 112.4873 calculate D2E/DX2 analytically ! ! A32 A(5,6,11) 105.6983 calculate D2E/DX2 analytically ! ! A33 A(7,6,11) 108.8078 calculate D2E/DX2 analytically ! ! A34 A(6,7,8) 110.9376 calculate D2E/DX2 analytically ! ! A35 A(6,7,9) 110.313 calculate D2E/DX2 analytically ! ! A36 A(6,7,10) 111.3491 calculate D2E/DX2 analytically ! ! A37 A(8,7,9) 108.3001 calculate D2E/DX2 analytically ! ! A38 A(8,7,10) 107.2661 calculate D2E/DX2 analytically ! ! A39 A(9,7,10) 108.558 calculate D2E/DX2 analytically ! ! A40 A(4,13,14) 109.7929 calculate D2E/DX2 analytically ! ! A41 A(4,13,15) 110.8946 calculate D2E/DX2 analytically ! ! A42 A(4,13,16) 112.537 calculate D2E/DX2 analytically ! ! A43 A(14,13,15) 107.8519 calculate D2E/DX2 analytically ! ! A44 A(14,13,16) 107.6427 calculate D2E/DX2 analytically ! ! A45 A(15,13,16) 107.9538 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -56.771 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,20) 65.3031 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,21) -178.3381 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) 64.2172 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,20) -173.7087 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,21) -57.3499 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) -178.7832 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,20) -56.709 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,21) 59.6498 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 53.2115 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 179.4969 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,11) -60.9447 calculate D2E/DX2 analytically ! ! D13 D(22,1,6,5) -68.2576 calculate D2E/DX2 analytically ! ! D14 D(22,1,6,7) 58.0278 calculate D2E/DX2 analytically ! ! D15 D(22,1,6,11) 177.5862 calculate D2E/DX2 analytically ! ! D16 D(23,1,6,5) 176.1427 calculate D2E/DX2 analytically ! ! D17 D(23,1,6,7) -57.5719 calculate D2E/DX2 analytically ! ! D18 D(23,1,6,11) 61.9865 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 54.8482 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,18) -65.7141 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,19) 177.7608 calculate D2E/DX2 analytically ! ! D22 D(20,2,3,4) -66.8018 calculate D2E/DX2 analytically ! ! D23 D(20,2,3,18) 172.6358 calculate D2E/DX2 analytically ! ! D24 D(20,2,3,19) 56.1107 calculate D2E/DX2 analytically ! ! D25 D(21,2,3,4) 176.5995 calculate D2E/DX2 analytically ! ! D26 D(21,2,3,18) 56.0372 calculate D2E/DX2 analytically ! ! D27 D(21,2,3,19) -60.488 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -49.6561 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,13) 74.9563 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,17) -165.334 calculate D2E/DX2 analytically ! ! D31 D(18,3,4,5) 70.9804 calculate D2E/DX2 analytically ! ! D32 D(18,3,4,13) -164.4072 calculate D2E/DX2 analytically ! ! D33 D(18,3,4,17) -44.6975 calculate D2E/DX2 analytically ! ! D34 D(19,3,4,5) -173.3677 calculate D2E/DX2 analytically ! ! D35 D(19,3,4,13) -48.7553 calculate D2E/DX2 analytically ! ! D36 D(19,3,4,17) 70.9544 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 48.6983 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,12) -131.1296 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,6) -77.128 calculate D2E/DX2 analytically ! ! D40 D(13,4,5,12) 103.044 calculate D2E/DX2 analytically ! ! D41 D(17,4,5,6) 166.6303 calculate D2E/DX2 analytically ! ! D42 D(17,4,5,12) -13.1976 calculate D2E/DX2 analytically ! ! D43 D(3,4,13,14) 60.712 calculate D2E/DX2 analytically ! ! D44 D(3,4,13,15) 179.7982 calculate D2E/DX2 analytically ! ! D45 D(3,4,13,16) -59.1612 calculate D2E/DX2 analytically ! ! D46 D(5,4,13,14) -174.6463 calculate D2E/DX2 analytically ! ! D47 D(5,4,13,15) -55.56 calculate D2E/DX2 analytically ! ! D48 D(5,4,13,16) 65.4805 calculate D2E/DX2 analytically ! ! D49 D(17,4,13,14) -59.8065 calculate D2E/DX2 analytically ! ! D50 D(17,4,13,15) 59.2798 calculate D2E/DX2 analytically ! ! D51 D(17,4,13,16) -179.6797 calculate D2E/DX2 analytically ! ! D52 D(4,5,6,1) -50.3421 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,7) -176.8209 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,11) 64.5729 calculate D2E/DX2 analytically ! ! D55 D(12,5,6,1) 129.4839 calculate D2E/DX2 analytically ! ! D56 D(12,5,6,7) 3.0051 calculate D2E/DX2 analytically ! ! D57 D(12,5,6,11) -115.6012 calculate D2E/DX2 analytically ! ! D58 D(1,6,7,8) -61.7972 calculate D2E/DX2 analytically ! ! D59 D(1,6,7,9) 58.2108 calculate D2E/DX2 analytically ! ! D60 D(1,6,7,10) 178.8122 calculate D2E/DX2 analytically ! ! D61 D(5,6,7,8) 62.9967 calculate D2E/DX2 analytically ! ! D62 D(5,6,7,9) -176.9953 calculate D2E/DX2 analytically ! ! D63 D(5,6,7,10) -56.3939 calculate D2E/DX2 analytically ! ! D64 D(11,6,7,8) 179.7622 calculate D2E/DX2 analytically ! ! D65 D(11,6,7,9) -60.2298 calculate D2E/DX2 analytically ! ! D66 D(11,6,7,10) 60.3716 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 0.000221 -0.008570 0.010422 2 6 0 -0.000127 -0.022786 1.540643 3 6 0 1.428712 0.000628 2.092216 4 6 0 2.263183 1.184598 1.557076 5 6 0 2.162848 1.272010 0.034317 6 6 0 0.759298 1.207414 -0.566688 7 6 0 0.776349 1.224988 -2.091993 8 1 0 1.289165 0.345422 -2.486658 9 1 0 -0.244071 1.231305 -2.482699 10 1 0 1.299191 2.102482 -2.472971 11 1 0 0.240307 2.107486 -0.207679 12 8 0 3.154864 1.383717 -0.653341 13 6 0 1.877692 2.527744 2.204949 14 1 0 2.045008 2.479732 3.283748 15 1 0 2.488069 3.341311 1.807394 16 1 0 0.828988 2.784206 2.043905 17 1 0 3.319307 1.003540 1.769875 18 1 0 1.928521 -0.933061 1.811562 19 1 0 1.420510 0.030319 3.186239 20 1 0 -0.565637 0.837236 1.914999 21 1 0 -0.520736 -0.912617 1.905708 22 1 0 0.468286 -0.926487 -0.365278 23 1 0 -1.023625 -0.003695 -0.374395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530287 0.000000 3 C 2.524785 1.531784 0.000000 4 C 2.989446 2.565272 1.544183 0.000000 5 C 2.513446 2.936660 2.527907 1.528561 0.000000 6 C 1.545274 2.555574 2.995700 2.602415 1.528179 7 C 2.558161 3.918660 4.408202 3.940560 2.538855 8 H 2.832330 4.244644 4.593958 4.243196 2.824394 9 H 2.795107 4.221319 5.024204 4.754817 3.482857 10 H 3.508718 4.723779 5.027475 4.244181 2.778864 11 H 2.140772 2.766315 3.337765 2.838681 2.110153 12 O 3.511527 4.092161 3.525709 2.391795 1.212208 13 C 3.843662 3.236157 2.569164 1.540254 2.523851 14 H 4.592110 3.672001 2.818781 2.169417 3.468613 15 H 4.543149 4.192783 3.516180 2.182806 2.744372 16 H 3.552676 2.969833 2.847860 2.202876 2.846816 17 H 3.890550 3.482031 2.164276 1.092458 2.102769 18 H 2.795913 2.149809 1.095605 2.158991 2.841803 19 H 3.479159 2.174630 1.094456 2.167171 3.468064 20 H 2.159398 1.095255 2.169965 2.872455 3.342248 21 H 2.163517 1.093666 2.160822 3.502865 3.933995 22 H 1.096725 2.160699 2.796648 3.372504 2.804390 23 H 1.093786 2.171470 3.478239 3.993210 3.456599 6 7 8 9 10 6 C 0.000000 7 C 1.525502 0.000000 8 H 2.170271 1.091959 0.000000 9 H 2.162966 1.092680 1.770767 0.000000 10 H 2.174062 1.090185 1.757141 1.772202 0.000000 11 H 1.099258 2.148670 3.065733 2.485565 2.500561 12 O 2.403607 2.784286 2.814239 3.862971 2.696517 13 C 3.267422 4.623185 5.207693 5.306287 4.732700 14 H 4.254139 5.664139 6.198723 6.328536 5.817076 15 H 3.630211 4.755421 5.371369 5.506507 4.611904 16 H 3.050627 4.420360 5.165794 4.904396 4.592168 17 H 3.471994 4.629223 4.761583 5.552831 4.826002 18 H 3.406580 4.606779 4.529679 5.276866 5.288459 19 H 3.988385 5.449946 5.683160 6.029101 6.027872 20 H 2.837473 4.243497 4.801745 4.427013 4.932820 21 H 3.499394 4.715230 4.914395 4.891938 5.619233 22 H 2.163051 2.775841 2.606118 3.105961 3.782516 23 H 2.163926 2.774836 3.151593 2.564738 3.772993 11 12 13 14 15 11 H 0.000000 12 O 3.035967 0.000000 13 C 2.945916 3.333134 0.000000 14 H 3.947857 4.234820 1.092752 0.000000 15 H 3.261177 3.214344 1.092017 1.765854 0.000000 16 H 2.423659 3.827036 1.091553 1.763128 1.766027 17 H 3.822259 2.458364 2.142601 2.468763 2.481438 18 H 4.021483 3.598211 3.483461 3.718610 4.310843 19 H 4.150444 4.425160 2.721962 2.529650 3.742133 20 H 2.601700 4.553805 2.985255 3.374424 3.950581 21 H 3.763856 5.033082 4.204531 4.471026 5.211379 22 H 3.046606 3.554958 4.530365 5.234862 5.197512 23 H 2.466254 4.411632 4.634527 5.382001 5.318013 16 17 18 19 20 16 H 0.000000 17 H 3.073687 0.000000 18 H 3.883430 2.384627 0.000000 19 H 3.039526 2.560992 1.753828 0.000000 20 H 2.398393 3.891210 3.060306 2.492378 0.000000 21 H 3.937938 4.293722 2.451151 2.509447 1.750453 22 H 4.438864 4.051199 2.621252 3.799406 3.062577 23 H 4.129496 4.947068 3.789102 4.318919 2.481580 21 22 23 21 H 0.000000 22 H 2.477041 0.000000 23 H 2.505574 1.754260 0.000000 Stoichiometry C8H14O Framework group C1[X(C8H14O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660265 1.597283 -0.057995 2 6 0 -0.853553 1.797030 0.043170 3 6 0 -1.605764 0.708467 -0.728561 4 6 0 -1.213033 -0.720409 -0.294306 5 6 0 0.306914 -0.881540 -0.277058 6 6 0 1.104956 0.204747 0.442970 7 6 0 2.611454 -0.009725 0.335168 8 1 0 2.940131 0.046109 -0.704654 9 1 0 3.145162 0.754578 0.905206 10 1 0 2.900845 -0.990234 0.713794 11 1 0 0.812166 0.137380 1.500374 12 8 0 0.842650 -1.826992 -0.814234 13 6 0 -1.817025 -1.118296 1.065571 14 1 0 -2.907909 -1.089332 1.008639 15 1 0 -1.522976 -2.133469 1.340271 16 1 0 -1.509932 -0.449307 1.871570 17 1 0 -1.573449 -1.433078 -1.039737 18 1 0 -1.387269 0.820682 -1.796278 19 1 0 -2.687463 0.834278 -0.619323 20 1 0 -1.154263 1.792296 1.096325 21 1 0 -1.127351 2.780997 -0.347917 22 1 0 0.977164 1.713790 -1.101455 23 1 0 1.188661 2.365910 0.513301 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0691240 1.5634058 1.1003289 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.7225314087 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 9.41D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199223/Gau-1654455.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) = -388.637741231 A.U. after 1 cycles NFock= 1 Conv=0.78D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 327 NBasis= 327 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 327 NOA= 35 NOB= 35 NVA= 292 NVB= 292 **** Warning!!: The largest alpha MO coefficient is 0.73937405D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.42D-14 1.39D-09 XBig12= 6.76D+01 2.03D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.42D-14 1.39D-09 XBig12= 7.83D+00 5.87D-01. 69 vectors produced by pass 2 Test12= 1.42D-14 1.39D-09 XBig12= 9.51D-02 3.59D-02. 69 vectors produced by pass 3 Test12= 1.42D-14 1.39D-09 XBig12= 2.48D-04 2.04D-03. 69 vectors produced by pass 4 Test12= 1.42D-14 1.39D-09 XBig12= 3.78D-07 6.84D-05. 40 vectors produced by pass 5 Test12= 1.42D-14 1.39D-09 XBig12= 3.92D-10 2.17D-06. 8 vectors produced by pass 6 Test12= 1.42D-14 1.39D-09 XBig12= 4.85D-13 8.91D-08. 3 vectors produced by pass 7 Test12= 1.42D-14 1.39D-09 XBig12= 5.35D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 396 with 72 vectors. Isotropic polarizability for W= 0.000000 94.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.11225 -10.25373 -10.18472 -10.18344 -10.17808 Alpha occ. eigenvalues -- -10.17718 -10.17546 -10.17248 -10.15786 -1.04534 Alpha occ. eigenvalues -- -0.84514 -0.79070 -0.75444 -0.68877 -0.66951 Alpha occ. eigenvalues -- -0.61071 -0.59094 -0.52420 -0.48303 -0.47440 Alpha occ. eigenvalues -- -0.45918 -0.44726 -0.43664 -0.41519 -0.41395 Alpha occ. eigenvalues -- -0.39538 -0.38420 -0.37751 -0.37119 -0.36108 Alpha occ. eigenvalues -- -0.34473 -0.33532 -0.32756 -0.32263 -0.24470 Alpha virt. eigenvalues -- -0.02649 -0.00222 0.01072 0.01572 0.02000 Alpha virt. eigenvalues -- 0.03754 0.04105 0.04398 0.05214 0.05485 Alpha virt. eigenvalues -- 0.06615 0.07372 0.08094 0.08442 0.08561 Alpha virt. eigenvalues -- 0.09177 0.09855 0.10495 0.11461 0.12456 Alpha virt. eigenvalues -- 0.13054 0.13153 0.13307 0.14178 0.15176 Alpha virt. eigenvalues -- 0.15410 0.16475 0.16994 0.17545 0.17731 Alpha virt. eigenvalues -- 0.18198 0.18625 0.18840 0.19175 0.20242 Alpha virt. eigenvalues -- 0.20565 0.21660 0.22364 0.22776 0.23236 Alpha virt. eigenvalues -- 0.23582 0.24055 0.25014 0.25600 0.26110 Alpha virt. eigenvalues -- 0.26432 0.27354 0.28392 0.28967 0.29425 Alpha virt. eigenvalues -- 0.31047 0.32075 0.32324 0.33254 0.34572 Alpha virt. eigenvalues -- 0.34784 0.36046 0.37919 0.38812 0.40053 Alpha virt. eigenvalues -- 0.40926 0.41695 0.43898 0.45306 0.45854 Alpha virt. eigenvalues -- 0.47738 0.48632 0.49141 0.50557 0.51424 Alpha virt. eigenvalues -- 0.53438 0.53880 0.55514 0.56216 0.56938 Alpha virt. eigenvalues -- 0.57581 0.58152 0.58602 0.60592 0.61166 Alpha virt. eigenvalues -- 0.61388 0.62770 0.63751 0.64937 0.64997 Alpha virt. eigenvalues -- 0.66527 0.67012 0.67707 0.68212 0.70866 Alpha virt. eigenvalues -- 0.71592 0.71750 0.72107 0.72909 0.73881 Alpha virt. eigenvalues -- 0.74377 0.75434 0.76562 0.79160 0.80984 Alpha virt. eigenvalues -- 0.81431 0.82525 0.85086 0.86079 0.87115 Alpha virt. eigenvalues -- 0.90833 0.90930 0.92268 0.94309 0.96565 Alpha virt. eigenvalues -- 0.98094 1.01608 1.02845 1.05697 1.07388 Alpha virt. eigenvalues -- 1.10413 1.11705 1.13311 1.13626 1.15354 Alpha virt. eigenvalues -- 1.17258 1.17880 1.18810 1.21232 1.21814 Alpha virt. eigenvalues -- 1.22534 1.25066 1.25316 1.28477 1.29237 Alpha virt. eigenvalues -- 1.30758 1.32210 1.32660 1.34046 1.34866 Alpha virt. eigenvalues -- 1.36424 1.37435 1.38171 1.39584 1.40526 Alpha virt. eigenvalues -- 1.42274 1.43014 1.44031 1.46349 1.48495 Alpha virt. eigenvalues -- 1.51045 1.52142 1.53068 1.55276 1.58608 Alpha virt. eigenvalues -- 1.63206 1.73203 1.74291 1.76319 1.78102 Alpha virt. eigenvalues -- 1.79840 1.81456 1.85488 1.86433 1.87032 Alpha virt. eigenvalues -- 1.88679 1.92131 1.94234 1.96603 1.99530 Alpha virt. eigenvalues -- 2.01346 2.05844 2.07091 2.09570 2.10399 Alpha virt. eigenvalues -- 2.15952 2.18642 2.21082 2.22245 2.22995 Alpha virt. eigenvalues -- 2.25091 2.25632 2.27317 2.29831 2.31467 Alpha virt. eigenvalues -- 2.31632 2.35112 2.35583 2.36992 2.38806 Alpha virt. eigenvalues -- 2.39693 2.41339 2.42996 2.46006 2.46961 Alpha virt. eigenvalues -- 2.49107 2.50280 2.54025 2.55309 2.58200 Alpha virt. eigenvalues -- 2.59925 2.60335 2.67269 2.70669 2.71525 Alpha virt. eigenvalues -- 2.72702 2.76440 2.78706 2.80292 2.81853 Alpha virt. eigenvalues -- 2.84230 2.85738 2.86296 2.87726 2.91788 Alpha virt. eigenvalues -- 2.93864 2.96818 2.99528 3.02554 3.03754 Alpha virt. eigenvalues -- 3.10619 3.18066 3.23520 3.26601 3.27099 Alpha virt. eigenvalues -- 3.29395 3.31408 3.32288 3.34980 3.35575 Alpha virt. eigenvalues -- 3.36197 3.37482 3.40055 3.43705 3.45947 Alpha virt. eigenvalues -- 3.46813 3.48190 3.50447 3.51944 3.55142 Alpha virt. eigenvalues -- 3.56614 3.57589 3.58519 3.59467 3.60871 Alpha virt. eigenvalues -- 3.61529 3.65068 3.65291 3.66362 3.68436 Alpha virt. eigenvalues -- 3.69075 3.71696 3.74688 3.75160 3.77371 Alpha virt. eigenvalues -- 3.79224 3.83136 3.85780 3.87064 3.91086 Alpha virt. eigenvalues -- 3.92274 3.96371 4.02772 4.08017 4.13053 Alpha virt. eigenvalues -- 4.22186 4.23073 4.24138 4.25339 4.26518 Alpha virt. eigenvalues -- 4.26752 4.28458 4.31490 4.35345 4.42242 Alpha virt. eigenvalues -- 4.44906 4.48029 4.53315 4.55917 4.60030 Alpha virt. eigenvalues -- 5.13560 5.40953 6.03007 6.84861 6.88305 Alpha virt. eigenvalues -- 7.08538 7.25434 7.26602 23.82546 23.94922 Alpha virt. eigenvalues -- 23.97475 23.99424 24.01331 24.04871 24.08385 Alpha virt. eigenvalues -- 24.12725 50.05392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.648938 -0.005142 -0.005155 -0.092230 0.143668 -0.046463 2 C -0.005142 5.572384 -0.062493 0.133225 -0.074636 0.110935 3 C -0.005155 -0.062493 5.603524 0.053105 -0.038313 -0.027251 4 C -0.092230 0.133225 0.053105 5.174817 0.118741 0.062462 5 C 0.143668 -0.074636 -0.038313 0.118741 5.416573 0.108305 6 C -0.046463 0.110935 -0.027251 0.062462 0.108305 5.177315 7 C 0.009605 -0.115883 0.016505 -0.057456 -0.051565 0.069859 8 H -0.008705 -0.009060 -0.000326 -0.001111 -0.027527 -0.030175 9 H -0.027741 0.004516 0.001152 0.000006 0.031876 -0.037945 10 H 0.020980 -0.001949 0.000721 0.000868 -0.017147 -0.037848 11 H -0.070296 -0.015465 0.009442 0.012722 -0.072335 0.432506 12 O -0.058362 0.013248 -0.036258 0.023746 0.421509 0.031467 13 C -0.025094 0.007814 -0.009588 0.153454 -0.110165 0.011295 14 H -0.002826 -0.004105 -0.006080 -0.052105 0.024731 -0.000454 15 H -0.001827 0.000567 0.011045 -0.046176 -0.005689 0.000487 16 H 0.004483 -0.004609 -0.008941 0.009949 -0.036416 0.004190 17 H -0.005613 0.006542 -0.012589 0.490622 -0.090595 -0.006305 18 H 0.002763 -0.054676 0.419815 -0.024965 0.006293 -0.006230 19 H 0.016500 -0.045689 0.416537 -0.061665 0.005735 0.001184 20 H -0.078867 0.462944 -0.064762 0.027712 -0.000118 0.004046 21 H -0.027703 0.411152 -0.030075 -0.005316 0.004481 0.000586 22 H 0.430185 -0.055341 0.011170 -0.001186 0.000853 -0.062134 23 H 0.418861 -0.014423 0.008064 -0.000526 0.009116 -0.053683 7 8 9 10 11 12 1 C 0.009605 -0.008705 -0.027741 0.020980 -0.070296 -0.058362 2 C -0.115883 -0.009060 0.004516 -0.001949 -0.015465 0.013248 3 C 0.016505 -0.000326 0.001152 0.000721 0.009442 -0.036258 4 C -0.057456 -0.001111 0.000006 0.000868 0.012722 0.023746 5 C -0.051565 -0.027527 0.031876 -0.017147 -0.072335 0.421509 6 C 0.069859 -0.030175 -0.037945 -0.037848 0.432506 0.031467 7 C 5.456720 0.451800 0.394339 0.418970 0.014017 -0.031617 8 H 0.451800 0.541486 -0.033447 -0.027359 0.007676 -0.003544 9 H 0.394339 -0.033447 0.583319 -0.028092 -0.007048 0.000696 10 H 0.418970 -0.027359 -0.028092 0.541417 -0.006402 -0.003308 11 H 0.014017 0.007676 -0.007048 -0.006402 0.618134 -0.002958 12 O -0.031617 -0.003544 0.000696 -0.003308 -0.002958 8.161223 13 C -0.020787 0.000876 0.000192 0.000087 -0.005141 -0.061590 14 H -0.000439 0.000001 -0.000001 -0.000003 0.000114 -0.001153 15 H -0.000967 0.000001 -0.000002 0.000014 0.000367 0.002606 16 H 0.001647 -0.000001 0.000035 0.000021 -0.001625 0.000573 17 H -0.004410 0.000008 0.000022 -0.000001 -0.000129 -0.005337 18 H 0.006132 -0.000031 0.000001 0.000003 -0.000484 -0.000208 19 H -0.000959 -0.000005 -0.000001 -0.000003 -0.000066 -0.000460 20 H 0.006008 0.000002 0.000051 -0.000005 -0.001080 -0.000633 21 H -0.001344 0.000027 -0.000036 0.000018 0.000147 0.000146 22 H 0.014669 0.003425 0.000101 -0.000360 0.007776 0.000005 23 H -0.016971 -0.000308 0.004323 -0.000129 -0.008189 -0.000795 13 14 15 16 17 18 1 C -0.025094 -0.002826 -0.001827 0.004483 -0.005613 0.002763 2 C 0.007814 -0.004105 0.000567 -0.004609 0.006542 -0.054676 3 C -0.009588 -0.006080 0.011045 -0.008941 -0.012589 0.419815 4 C 0.153454 -0.052105 -0.046176 0.009949 0.490622 -0.024965 5 C -0.110165 0.024731 -0.005689 -0.036416 -0.090595 0.006293 6 C 0.011295 -0.000454 0.000487 0.004190 -0.006305 -0.006230 7 C -0.020787 -0.000439 -0.000967 0.001647 -0.004410 0.006132 8 H 0.000876 0.000001 0.000001 -0.000001 0.000008 -0.000031 9 H 0.000192 -0.000001 -0.000002 0.000035 0.000022 0.000001 10 H 0.000087 -0.000003 0.000014 0.000021 -0.000001 0.000003 11 H -0.005141 0.000114 0.000367 -0.001625 -0.000129 -0.000484 12 O -0.061590 -0.001153 0.002606 0.000573 -0.005337 -0.000208 13 C 5.325468 0.413278 0.422611 0.401796 -0.042866 0.000715 14 H 0.413278 0.564941 -0.025339 -0.032710 -0.007237 0.000069 15 H 0.422611 -0.025339 0.540690 -0.032259 -0.005968 -0.000294 16 H 0.401796 -0.032710 -0.032259 0.568995 0.007283 -0.000428 17 H -0.042866 -0.007237 -0.005968 0.007283 0.593411 -0.011278 18 H 0.000715 0.000069 -0.000294 -0.000428 -0.011278 0.585573 19 H 0.009977 0.004022 0.000119 -0.000243 -0.004430 -0.035953 20 H -0.013387 0.000411 -0.000092 -0.001435 -0.000376 0.007304 21 H 0.004282 -0.000059 0.000028 0.000017 -0.000200 -0.007365 22 H -0.001770 0.000021 0.000017 -0.000094 -0.000214 0.000665 23 H 0.000344 -0.000014 -0.000004 0.000005 0.000102 0.000024 19 20 21 22 23 1 C 0.016500 -0.078867 -0.027703 0.430185 0.418861 2 C -0.045689 0.462944 0.411152 -0.055341 -0.014423 3 C 0.416537 -0.064762 -0.030075 0.011170 0.008064 4 C -0.061665 0.027712 -0.005316 -0.001186 -0.000526 5 C 0.005735 -0.000118 0.004481 0.000853 0.009116 6 C 0.001184 0.004046 0.000586 -0.062134 -0.053683 7 C -0.000959 0.006008 -0.001344 0.014669 -0.016971 8 H -0.000005 0.000002 0.000027 0.003425 -0.000308 9 H -0.000001 0.000051 -0.000036 0.000101 0.004323 10 H -0.000003 -0.000005 0.000018 -0.000360 -0.000129 11 H -0.000066 -0.001080 0.000147 0.007776 -0.008189 12 O -0.000460 -0.000633 0.000146 0.000005 -0.000795 13 C 0.009977 -0.013387 0.004282 -0.001770 0.000344 14 H 0.004022 0.000411 -0.000059 0.000021 -0.000014 15 H 0.000119 -0.000092 0.000028 0.000017 -0.000004 16 H -0.000243 -0.001435 0.000017 -0.000094 0.000005 17 H -0.004430 -0.000376 -0.000200 -0.000214 0.000102 18 H -0.035953 0.007304 -0.007365 0.000665 0.000024 19 H 0.604126 -0.006719 -0.003656 -0.000063 -0.000504 20 H -0.006719 0.591299 -0.039270 0.007457 -0.006462 21 H -0.003656 -0.039270 0.595340 -0.006751 -0.004824 22 H -0.000063 0.007457 -0.006751 0.580766 -0.038816 23 H -0.000504 -0.006462 -0.004824 -0.038816 0.597733 Mulliken charges: 1 1 C -0.239958 2 C -0.259858 3 C -0.249249 4 C 0.081307 5 C 0.232626 6 C 0.293851 7 C -0.557872 8 H 0.136295 9 H 0.113687 10 H 0.139508 11 H 0.088316 12 O -0.448998 13 C -0.461802 14 H 0.124938 15 H 0.140064 16 H 0.119767 17 H 0.099561 18 H 0.112556 19 H 0.102219 20 H 0.105970 21 H 0.110378 22 H 0.109617 23 H 0.107076 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023265 2 C -0.043509 3 C -0.034474 4 C 0.180868 5 C 0.232626 6 C 0.382166 7 C -0.168382 12 O -0.448998 13 C -0.077032 APT charges: 1 1 C 0.114111 2 C 0.083632 3 C 0.112115 4 C -0.044339 5 C 0.717818 6 C -0.040734 7 C 0.061350 8 H -0.009026 9 H -0.022719 10 H -0.006505 11 H -0.028358 12 O -0.673791 13 C 0.059421 14 H -0.020702 15 H -0.007552 16 H -0.008062 17 H -0.043327 18 H -0.039984 19 H -0.045218 20 H -0.036266 21 H -0.044184 22 H -0.034014 23 H -0.043665 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036432 2 C 0.003182 3 C 0.026913 4 C -0.087666 5 C 0.717818 6 C -0.069092 7 C 0.023100 12 O -0.673791 13 C 0.023105 Electronic spatial extent (au): = 1235.6431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4595 Y= 2.4501 Z= 1.3241 Tot= 3.1442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0445 YY= -62.1478 ZZ= -57.4491 XY= 3.2937 XZ= 1.6991 YZ= -3.2207 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8359 YY= -3.2673 ZZ= 1.4313 XY= 3.2937 XZ= 1.6991 YZ= -3.2207 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6128 YYY= 6.2222 ZZZ= -2.4587 XYY= -5.3487 XXY= -0.6754 XXZ= -0.0154 XZZ= 0.6215 YZZ= 1.4809 YYZ= 6.0131 XYZ= -2.6822 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -870.6602 YYYY= -610.8400 ZZZZ= -234.4859 XXXY= -1.0167 XXXZ= -0.0340 YYYX= 6.7536 YYYZ= -11.5228 ZZZX= -0.2928 ZZZY= 3.4822 XXYY= -247.6237 XXZZ= -186.5943 YYZZ= -142.1246 XXYZ= 0.5091 YYXZ= 8.6325 ZZXY= 1.3709 N-N= 4.807225314087D+02 E-N=-1.864807244541D+03 KE= 3.868739489558D+02 Exact polarizability: 104.035 -0.901 97.420 -0.760 1.636 82.950 Approx polarizability: 133.692 -4.755 138.075 -3.620 6.938 128.627 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 --- -3.3753 -0.0014 -0.0005 0.0014 4.9285 8.5977 Low frequencies --- 72.7645 124.3441 193.7082 Diagonal vibrational polarizability: 5.0614726 5.6264622 13.9474436 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 -- 72.7567 124.3436 193.7081 Red. masses -- 4.6065 2.3362 1.3047 Frc consts -- 0.0144 0.0213 0.0288 IR Inten -- 2.9227 0.1654 0.3736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.04 -0.04 0.00 0.19 -0.01 0.00 -0.00 2 6 -0.01 0.02 0.12 -0.06 -0.05 0.00 -0.01 0.01 -0.01 3 6 0.01 0.08 0.02 0.08 -0.05 -0.13 -0.02 0.02 -0.01 4 6 0.01 0.05 -0.09 0.01 -0.03 0.02 0.00 0.02 -0.03 5 6 0.01 -0.01 0.05 0.00 -0.03 0.01 -0.00 -0.01 -0.05 6 6 0.05 0.04 -0.06 0.01 -0.04 0.03 -0.02 -0.01 -0.03 7 6 0.04 0.07 -0.22 0.01 0.03 -0.13 -0.01 0.01 0.05 8 1 -0.07 0.10 -0.25 -0.09 0.14 -0.16 0.13 0.55 0.12 9 1 0.09 0.07 -0.26 0.03 -0.00 -0.11 -0.07 -0.29 0.50 10 1 0.10 0.07 -0.27 0.09 0.01 -0.25 -0.09 -0.19 -0.42 11 1 0.16 0.00 -0.03 0.10 -0.16 0.05 -0.06 -0.05 -0.05 12 8 -0.02 -0.18 0.31 0.01 -0.01 -0.03 -0.02 -0.07 0.03 13 6 -0.08 -0.10 -0.18 -0.02 0.16 0.05 0.10 0.02 0.02 14 1 -0.08 -0.06 -0.24 -0.02 0.24 0.05 0.09 0.02 0.10 15 1 -0.12 -0.14 -0.29 -0.11 0.16 0.15 0.12 0.02 -0.01 16 1 -0.11 -0.20 -0.08 0.03 0.21 -0.01 0.16 0.02 -0.01 17 1 0.07 0.11 -0.18 -0.01 -0.09 0.08 -0.04 0.01 -0.01 18 1 0.03 0.18 0.03 0.29 -0.09 -0.09 -0.04 0.03 -0.01 19 1 0.01 0.06 0.01 0.06 -0.05 -0.34 -0.02 0.01 0.02 20 1 0.03 -0.11 0.13 -0.21 -0.10 -0.04 -0.02 0.02 -0.01 21 1 -0.04 0.05 0.24 -0.03 -0.05 0.00 -0.01 0.02 -0.01 22 1 -0.06 0.13 0.03 0.08 0.17 0.24 -0.01 0.03 0.00 23 1 0.00 0.03 0.06 -0.15 -0.05 0.36 -0.01 -0.01 0.02 4 5 6 A A A Frequencies -- 210.5679 219.0704 262.3236 Red. masses -- 1.0944 1.7460 2.3044 Frc consts -- 0.0286 0.0494 0.0934 IR Inten -- 0.0308 0.5445 0.6510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.03 0.02 0.06 -0.03 -0.06 -0.10 2 6 -0.02 0.00 0.00 -0.04 0.02 0.02 -0.01 -0.09 0.16 3 6 0.00 0.01 -0.01 -0.03 0.04 -0.03 -0.00 0.01 0.02 4 6 -0.00 0.01 -0.02 0.01 0.04 -0.07 0.01 -0.00 -0.03 5 6 -0.00 -0.01 -0.02 -0.01 -0.00 -0.07 0.03 -0.05 -0.05 6 6 -0.02 0.00 -0.01 -0.03 -0.02 -0.03 0.02 -0.03 -0.06 7 6 -0.02 0.00 0.03 -0.04 -0.04 0.03 0.05 0.11 0.08 8 1 -0.01 -0.15 0.02 -0.04 -0.40 0.01 0.16 0.07 0.12 9 1 -0.03 0.09 -0.08 -0.04 0.16 -0.23 -0.10 0.21 0.08 10 1 -0.01 0.06 0.18 -0.03 0.10 0.38 0.13 0.17 0.20 11 1 -0.03 -0.00 -0.02 -0.07 -0.08 -0.04 -0.03 -0.00 -0.07 12 8 -0.00 -0.02 0.01 -0.02 -0.07 0.04 0.01 -0.07 -0.04 13 6 0.06 0.00 0.01 0.17 0.04 0.00 -0.06 0.16 -0.02 14 1 0.06 0.51 0.23 0.16 -0.29 0.06 -0.05 0.20 -0.09 15 1 -0.33 -0.19 -0.27 0.49 0.16 0.13 -0.13 0.18 0.14 16 1 0.52 -0.32 0.10 0.02 0.24 -0.11 -0.08 0.25 -0.09 17 1 -0.04 0.01 -0.01 -0.04 0.02 -0.04 -0.02 -0.01 -0.01 18 1 0.03 0.01 -0.01 -0.04 0.08 -0.02 0.03 0.12 0.04 19 1 0.00 -0.00 -0.04 -0.03 0.02 -0.01 -0.01 -0.03 0.01 20 1 -0.02 -0.02 0.00 -0.07 -0.01 0.01 0.13 -0.32 0.19 21 1 -0.02 0.01 0.02 -0.02 0.03 0.03 -0.10 -0.03 0.39 22 1 -0.01 0.03 0.00 0.01 0.11 0.08 -0.22 -0.13 -0.16 23 1 -0.02 -0.00 0.02 -0.06 -0.03 0.14 0.07 -0.03 -0.23 7 8 9 A A A Frequencies -- 293.6543 337.5389 367.4705 Red. masses -- 2.5883 2.4541 2.0509 Frc consts -- 0.1315 0.1647 0.1632 IR Inten -- 2.4331 0.2525 0.2551 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.07 0.03 0.16 -0.03 -0.01 -0.10 -0.06 2 6 0.07 0.07 -0.09 0.01 -0.02 0.05 0.02 -0.02 0.05 3 6 0.02 0.02 0.03 0.14 -0.04 -0.05 0.09 0.05 -0.10 4 6 -0.02 0.01 0.04 -0.02 -0.03 0.09 -0.02 0.04 -0.01 5 6 -0.02 -0.07 -0.02 -0.03 0.02 -0.04 -0.05 0.01 0.08 6 6 0.01 -0.07 0.00 0.01 0.09 -0.15 -0.04 -0.03 0.12 7 6 0.05 0.23 0.04 0.00 -0.02 0.06 -0.06 0.05 -0.03 8 1 0.06 0.24 0.04 0.19 -0.09 0.11 -0.20 0.13 -0.07 9 1 -0.16 0.42 -0.02 -0.03 -0.05 0.13 -0.04 0.08 -0.07 10 1 0.33 0.34 0.14 -0.16 -0.03 0.15 0.08 0.06 -0.12 11 1 -0.01 -0.14 -0.01 -0.07 0.11 -0.17 0.00 0.06 0.14 12 8 -0.12 -0.10 -0.07 -0.10 -0.03 -0.02 -0.06 0.05 0.00 13 6 -0.03 -0.07 0.02 -0.04 -0.10 0.07 0.09 -0.05 0.01 14 1 -0.03 -0.12 -0.00 -0.04 -0.20 0.03 0.08 -0.19 0.12 15 1 0.01 -0.08 -0.04 0.04 -0.09 0.02 0.24 -0.04 -0.10 16 1 -0.07 -0.11 0.06 -0.12 -0.12 0.12 0.10 -0.08 0.03 17 1 -0.05 0.05 0.02 -0.03 -0.03 0.09 -0.00 0.04 -0.02 18 1 -0.03 -0.05 0.01 0.45 -0.12 -0.00 0.37 0.02 -0.05 19 1 0.03 0.07 0.06 0.12 0.04 -0.37 0.07 0.10 -0.37 20 1 -0.02 0.26 -0.11 0.05 -0.20 0.06 0.05 -0.17 0.05 21 1 0.18 0.03 -0.27 -0.14 -0.01 0.19 0.03 0.03 0.18 22 1 0.18 0.01 0.11 0.02 0.33 -0.01 -0.15 -0.35 -0.14 23 1 0.03 -0.11 0.17 -0.01 0.09 0.10 0.13 -0.02 -0.31 10 11 12 A A A Frequencies -- 398.4829 469.5737 533.1990 Red. masses -- 4.4194 2.8125 3.8085 Frc consts -- 0.4135 0.3654 0.6379 IR Inten -- 5.8644 1.3980 3.2211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.17 -0.03 -0.02 -0.02 -0.11 0.01 2 6 -0.09 -0.15 -0.06 -0.17 0.18 0.02 -0.02 0.01 -0.01 3 6 -0.17 -0.03 -0.12 0.05 0.06 0.02 -0.10 0.15 -0.11 4 6 -0.02 0.09 -0.01 0.12 0.08 0.08 -0.19 0.08 0.04 5 6 0.01 0.13 0.07 0.10 -0.06 0.03 -0.02 -0.00 -0.08 6 6 0.21 0.03 0.05 0.05 -0.03 0.00 0.03 -0.10 -0.11 7 6 0.27 -0.04 0.06 0.07 -0.07 0.01 0.10 -0.02 0.00 8 1 0.34 -0.07 0.08 0.10 -0.13 0.02 0.26 0.01 0.05 9 1 0.29 -0.07 0.09 0.14 -0.12 0.02 -0.08 0.06 0.07 10 1 0.18 -0.05 0.10 -0.04 -0.09 0.03 0.15 0.03 0.08 11 1 0.28 0.04 0.07 0.07 -0.06 0.01 0.04 -0.18 -0.11 12 8 -0.22 0.05 0.01 -0.00 -0.08 -0.06 0.23 0.05 0.07 13 6 0.04 -0.01 -0.03 -0.01 -0.01 -0.00 -0.08 -0.07 0.14 14 1 0.03 -0.03 0.03 -0.01 -0.03 -0.16 -0.10 -0.22 0.28 15 1 0.08 -0.04 -0.17 -0.05 -0.04 -0.06 0.08 -0.07 -0.04 16 1 0.07 -0.11 0.03 -0.14 -0.08 0.10 -0.07 -0.15 0.21 17 1 0.16 -0.03 0.02 0.10 0.12 0.05 -0.30 0.08 0.08 18 1 -0.24 -0.05 -0.13 0.28 0.04 0.06 0.09 0.05 -0.09 19 1 -0.16 -0.03 -0.02 -0.00 -0.11 -0.25 -0.10 0.29 -0.29 20 1 -0.11 -0.29 -0.07 -0.29 0.39 -0.01 -0.06 -0.09 -0.02 21 1 -0.05 -0.08 0.09 -0.03 0.12 -0.22 0.13 0.11 0.12 22 1 0.02 0.01 0.03 -0.36 -0.15 -0.09 -0.01 -0.01 0.02 23 1 -0.19 0.09 0.03 -0.02 0.02 -0.23 -0.02 -0.15 0.07 13 14 15 A A A Frequencies -- 627.7122 669.1208 741.9285 Red. masses -- 2.2138 3.3242 2.8392 Frc consts -- 0.5139 0.8769 0.9208 IR Inten -- 1.0250 0.2635 2.8658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 -0.02 -0.03 -0.17 0.04 -0.04 -0.02 -0.07 2 6 0.01 -0.06 -0.06 0.01 -0.07 0.03 -0.02 0.04 -0.02 3 6 -0.03 0.05 -0.07 0.06 -0.10 0.09 0.02 0.04 0.01 4 6 0.15 0.15 0.12 0.08 0.04 0.04 0.02 -0.00 0.02 5 6 0.10 0.02 -0.00 -0.03 0.22 -0.09 -0.07 -0.13 0.28 6 6 -0.04 -0.03 -0.01 -0.03 -0.08 -0.17 -0.03 -0.10 -0.14 7 6 -0.12 0.01 -0.01 -0.04 -0.00 -0.02 0.00 -0.02 -0.03 8 1 -0.19 0.01 -0.03 0.19 0.01 0.06 0.30 0.04 0.07 9 1 -0.08 0.00 -0.04 -0.28 0.09 0.08 -0.29 0.06 0.14 10 1 -0.11 -0.00 -0.05 -0.01 0.06 0.11 0.05 0.04 0.11 11 1 -0.15 -0.05 -0.04 -0.06 -0.27 -0.18 0.16 0.23 -0.06 12 8 0.00 -0.04 -0.02 -0.05 0.13 0.12 0.00 0.09 -0.02 13 6 -0.00 0.00 0.04 0.03 0.03 -0.05 0.05 0.02 -0.09 14 1 0.01 -0.04 -0.24 0.04 0.09 -0.23 0.04 -0.01 0.04 15 1 -0.06 -0.07 -0.16 -0.07 -0.00 -0.05 0.12 0.05 -0.08 16 1 -0.23 -0.20 0.30 -0.08 -0.01 0.02 0.13 0.05 -0.14 17 1 0.15 0.08 0.19 0.15 0.01 0.04 0.12 0.04 -0.07 18 1 -0.25 -0.03 -0.12 0.23 -0.10 0.12 -0.05 0.04 0.00 19 1 -0.02 -0.04 0.16 0.04 -0.11 -0.09 0.02 -0.06 0.08 20 1 0.09 -0.42 -0.04 -0.10 0.30 -0.00 0.07 -0.07 0.01 21 1 -0.03 0.07 0.30 0.19 -0.16 -0.33 -0.06 0.07 0.11 22 1 0.17 0.08 0.05 -0.12 -0.13 0.01 0.15 0.39 0.04 23 1 -0.10 -0.10 0.16 0.05 -0.20 0.01 -0.12 -0.28 0.36 16 17 18 A A A Frequencies -- 828.0919 848.6334 867.3628 Red. masses -- 2.3386 2.0215 1.6041 Frc consts -- 0.9448 0.8578 0.7110 IR Inten -- 0.6900 1.0434 11.7438 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.03 0.06 0.09 -0.09 -0.06 0.07 0.06 2 6 -0.02 0.18 0.04 -0.08 0.05 -0.03 0.01 -0.02 -0.04 3 6 -0.06 0.02 -0.14 -0.01 -0.07 0.07 0.16 -0.02 -0.02 4 6 0.10 -0.15 -0.03 -0.02 0.04 0.04 -0.01 0.03 -0.00 5 6 -0.01 0.06 0.00 -0.05 0.02 -0.06 -0.09 -0.03 -0.02 6 6 -0.02 -0.07 -0.03 -0.04 -0.13 0.07 -0.03 -0.03 -0.00 7 6 0.00 -0.03 -0.01 0.08 -0.07 0.03 0.05 -0.02 -0.02 8 1 0.08 0.05 0.02 -0.18 0.16 -0.05 0.17 0.01 0.03 9 1 -0.18 0.08 0.03 -0.05 0.12 -0.10 -0.09 0.03 0.05 10 1 0.15 0.04 0.03 0.53 0.01 -0.11 0.10 0.02 0.06 11 1 -0.00 -0.17 -0.03 -0.21 -0.10 0.02 0.09 -0.15 0.02 12 8 -0.05 0.04 0.03 0.02 0.02 0.03 0.01 0.02 0.01 13 6 -0.01 -0.07 0.07 0.03 0.03 -0.05 -0.00 0.03 0.01 14 1 0.00 0.12 -0.05 0.04 0.02 -0.15 -0.00 -0.09 -0.02 15 1 -0.19 -0.05 0.33 0.01 0.01 -0.12 0.07 -0.00 -0.17 16 1 -0.01 0.08 -0.05 -0.06 -0.03 0.03 -0.05 -0.10 0.13 17 1 0.28 -0.27 -0.00 -0.13 0.08 0.05 -0.18 0.06 0.05 18 1 -0.24 0.05 -0.17 0.18 -0.16 0.10 -0.36 -0.02 -0.12 19 1 -0.05 -0.14 0.05 -0.04 -0.14 -0.17 0.21 -0.03 0.51 20 1 -0.04 -0.12 0.03 0.17 -0.10 0.05 -0.19 -0.20 -0.10 21 1 -0.03 0.28 0.30 -0.39 0.03 0.13 -0.13 -0.04 0.01 22 1 -0.06 -0.14 -0.03 0.24 0.10 -0.02 -0.27 -0.18 -0.04 23 1 0.33 -0.04 -0.13 0.00 0.03 0.06 0.09 0.18 -0.23 19 20 21 A A A Frequencies -- 903.1392 953.7096 971.4772 Red. masses -- 2.2400 1.6924 1.5053 Frc consts -- 1.0765 0.9070 0.8370 IR Inten -- 1.7424 7.7892 12.3795 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.05 0.07 0.04 0.07 -0.03 0.03 0.02 0.02 2 6 -0.02 0.02 0.08 -0.02 -0.08 0.06 -0.05 0.02 -0.07 3 6 -0.12 -0.10 -0.06 0.01 -0.00 -0.04 0.02 -0.02 0.06 4 6 -0.05 0.05 0.07 0.03 0.05 -0.08 -0.03 0.05 0.01 5 6 -0.01 -0.06 0.05 0.07 0.02 0.05 0.09 0.04 0.01 6 6 0.04 0.02 -0.04 0.03 -0.06 -0.02 0.06 -0.04 0.00 7 6 -0.08 0.01 -0.02 -0.04 -0.06 0.03 -0.08 0.01 -0.04 8 1 0.10 0.00 0.04 -0.23 0.16 -0.02 0.14 -0.02 0.04 9 1 -0.19 0.02 0.07 -0.20 0.13 -0.08 -0.23 0.01 0.10 10 1 -0.13 0.04 0.09 0.34 0.02 -0.08 -0.17 0.04 0.11 11 1 0.17 0.01 0.00 -0.16 0.10 -0.06 0.22 -0.29 0.04 12 8 0.03 -0.02 -0.03 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 13 6 0.04 0.08 -0.08 -0.08 -0.00 0.07 -0.07 -0.03 -0.03 14 1 0.03 -0.11 -0.13 -0.09 -0.12 0.34 -0.09 -0.02 0.40 15 1 0.15 0.02 -0.41 0.11 0.02 -0.03 0.12 0.07 0.11 16 1 -0.06 -0.15 0.14 0.08 -0.05 0.06 0.24 0.12 -0.25 17 1 -0.10 -0.10 0.24 0.21 -0.01 -0.11 0.13 0.21 -0.22 18 1 -0.02 -0.15 -0.04 -0.07 0.27 -0.02 0.07 -0.16 0.06 19 1 -0.14 -0.15 -0.16 0.02 -0.02 0.08 0.01 0.02 -0.03 20 1 -0.17 0.16 0.04 -0.19 0.26 0.01 0.05 -0.20 -0.04 21 1 0.04 -0.03 -0.09 0.02 -0.22 -0.32 -0.27 0.03 0.13 22 1 -0.12 -0.16 -0.04 -0.15 0.21 -0.08 0.11 -0.22 0.02 23 1 0.42 0.09 -0.22 0.07 0.04 -0.02 0.06 0.09 -0.10 22 23 24 A A A Frequencies -- 989.6366 1007.2223 1046.9793 Red. masses -- 1.5403 1.8713 1.6121 Frc consts -- 0.8888 1.1185 1.0412 IR Inten -- 4.5198 7.6940 5.2931 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.01 -0.08 0.05 0.04 -0.12 0.04 -0.03 2 6 -0.02 0.09 0.03 0.09 -0.01 -0.01 0.11 0.05 0.02 3 6 0.05 -0.09 -0.02 -0.03 0.03 -0.02 -0.02 -0.05 -0.02 4 6 -0.02 0.02 -0.01 -0.06 -0.05 0.15 -0.00 -0.05 -0.03 5 6 0.02 0.02 -0.01 0.07 0.02 0.03 0.04 0.03 -0.01 6 6 -0.03 0.03 -0.03 -0.01 -0.02 -0.06 -0.00 -0.02 0.05 7 6 0.05 0.05 0.04 0.01 -0.03 0.05 -0.01 -0.02 -0.04 8 1 -0.18 -0.09 -0.05 -0.28 0.07 -0.04 0.18 0.01 0.03 9 1 0.39 -0.10 -0.09 0.09 0.05 -0.13 -0.19 0.02 0.08 10 1 -0.14 -0.06 -0.12 0.23 -0.03 -0.13 0.01 0.03 0.09 11 1 -0.24 0.06 -0.09 -0.32 -0.15 -0.14 0.13 -0.20 0.08 12 8 -0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 13 6 -0.07 0.04 -0.01 0.01 0.00 -0.13 -0.04 0.07 0.01 14 1 -0.09 -0.17 0.36 0.00 0.04 0.11 -0.05 -0.19 0.15 15 1 0.23 0.06 -0.23 0.09 0.06 -0.01 0.17 0.03 -0.35 16 1 0.14 -0.07 -0.00 0.18 0.10 -0.27 0.00 -0.16 0.18 17 1 0.02 0.01 -0.02 0.15 -0.09 0.09 0.09 -0.27 0.13 18 1 -0.15 -0.07 -0.06 -0.04 -0.27 -0.05 0.04 0.12 0.01 19 1 0.05 -0.31 0.15 0.01 0.35 0.03 -0.03 -0.09 -0.06 20 1 -0.01 -0.03 0.04 -0.09 -0.08 -0.06 0.45 0.14 0.12 21 1 -0.05 0.12 0.11 0.23 0.07 0.07 0.14 0.08 0.06 22 1 0.08 0.03 0.03 -0.33 0.04 -0.04 0.05 0.01 0.03 23 1 0.17 -0.30 0.14 -0.00 0.10 -0.11 -0.33 0.14 0.03 25 26 27 A A A Frequencies -- 1087.1152 1095.7003 1131.5715 Red. masses -- 1.3577 2.2944 2.2848 Frc consts -- 0.9454 1.6230 1.7237 IR Inten -- 0.9039 3.6261 0.3154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.01 0.00 -0.08 -0.06 0.06 -0.06 0.03 2 6 0.06 0.04 0.02 -0.08 0.06 0.01 -0.06 -0.04 -0.01 3 6 -0.01 -0.08 -0.02 0.09 0.03 0.00 -0.00 0.07 0.02 4 6 0.01 0.09 -0.01 -0.09 -0.12 0.04 0.06 -0.05 0.09 5 6 -0.03 -0.01 -0.03 0.06 0.07 -0.07 0.01 0.02 -0.05 6 6 0.02 0.04 0.02 0.18 0.01 0.05 -0.15 0.16 0.04 7 6 -0.02 -0.05 -0.00 -0.11 -0.04 0.02 0.07 -0.10 -0.08 8 1 0.00 0.11 0.01 -0.17 0.13 0.01 0.37 0.15 0.03 9 1 -0.20 0.08 -0.00 -0.29 0.10 -0.00 -0.32 0.09 0.05 10 1 0.19 0.03 0.03 0.09 0.03 0.02 0.34 0.07 0.13 11 1 0.10 0.32 0.06 0.31 0.33 0.10 -0.18 0.38 0.05 12 8 0.01 -0.01 -0.00 -0.02 -0.01 0.01 0.00 -0.04 -0.01 13 6 -0.01 -0.04 0.01 0.02 0.03 -0.04 -0.05 0.02 -0.05 14 1 -0.01 0.08 0.03 0.02 -0.05 -0.12 -0.07 -0.09 0.24 15 1 -0.05 -0.00 0.19 0.01 -0.00 -0.14 0.17 0.07 -0.11 16 1 0.03 0.09 -0.11 -0.04 -0.05 0.05 0.17 -0.02 -0.09 17 1 -0.14 0.31 -0.16 -0.26 -0.19 0.19 0.12 -0.07 0.07 18 1 -0.06 -0.35 -0.06 -0.13 0.01 -0.04 0.04 0.14 0.03 19 1 -0.04 -0.35 -0.04 0.13 0.20 0.23 -0.01 0.00 -0.00 20 1 -0.02 -0.03 0.00 -0.24 -0.07 -0.04 -0.12 -0.04 -0.03 21 1 0.40 0.18 0.14 -0.07 0.08 0.05 0.06 0.00 0.01 22 1 -0.19 0.16 -0.02 0.02 0.25 -0.02 0.19 -0.20 0.06 23 1 -0.11 0.03 0.02 -0.06 -0.20 0.16 0.02 -0.02 0.01 28 29 30 A A A Frequencies -- 1143.5535 1164.6019 1210.6880 Red. masses -- 1.6350 2.3672 1.7698 Frc consts -- 1.2597 1.8917 1.5284 IR Inten -- 13.4147 1.7907 5.7857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.01 0.01 0.05 -0.11 0.02 0.03 -0.01 2 6 0.06 0.02 0.02 -0.00 -0.04 0.11 0.02 -0.02 -0.05 3 6 -0.02 -0.07 0.00 0.02 0.02 -0.12 -0.05 0.05 0.08 4 6 -0.05 0.05 -0.06 0.01 0.04 0.16 0.11 -0.05 -0.01 5 6 0.11 0.05 0.02 -0.05 0.02 -0.09 -0.11 -0.01 -0.08 6 6 -0.09 -0.03 0.06 -0.03 -0.10 0.12 0.02 -0.10 0.04 7 6 0.04 -0.00 -0.06 0.01 0.06 -0.05 -0.00 0.05 0.00 8 1 0.27 -0.05 0.01 0.23 -0.16 0.01 -0.00 -0.10 -0.00 9 1 -0.05 -0.05 0.09 0.09 -0.12 0.13 0.13 -0.07 0.04 10 1 -0.06 0.03 0.09 -0.28 0.02 0.09 -0.17 -0.00 -0.01 11 1 -0.06 0.25 0.08 0.10 -0.08 0.15 0.17 0.27 0.10 12 8 -0.01 -0.02 -0.01 0.02 -0.01 0.01 0.01 0.00 0.01 13 6 0.02 -0.00 0.03 -0.02 -0.07 -0.07 -0.06 0.05 0.01 14 1 0.03 0.04 -0.10 -0.02 0.12 0.12 -0.06 -0.14 0.14 15 1 -0.09 -0.03 0.05 0.03 0.03 0.20 0.16 0.06 -0.19 16 1 -0.10 -0.00 0.08 0.17 0.16 -0.33 0.10 -0.11 0.09 17 1 0.05 -0.03 -0.04 0.06 0.02 0.16 0.32 -0.10 -0.07 18 1 -0.01 -0.27 -0.02 -0.20 0.11 -0.15 0.16 -0.21 0.10 19 1 0.04 0.47 0.02 0.03 -0.13 0.16 -0.05 0.11 -0.13 20 1 -0.08 -0.04 -0.02 -0.04 0.29 0.10 -0.30 -0.21 -0.14 21 1 -0.23 -0.09 -0.06 0.02 -0.15 -0.20 0.17 0.08 0.09 22 1 -0.16 0.14 -0.03 0.09 0.25 -0.06 -0.31 0.28 -0.08 23 1 0.38 -0.38 0.13 -0.08 -0.05 0.11 0.10 -0.02 -0.01 31 32 33 A A A Frequencies -- 1242.9867 1280.8708 1312.0797 Red. masses -- 1.4911 1.2883 1.3241 Frc consts -- 1.3573 1.2453 1.3430 IR Inten -- 10.0610 3.4654 0.5752 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.06 0.03 -0.04 -0.05 0.03 -0.02 0.06 2 6 -0.04 -0.03 0.01 -0.03 0.03 0.08 -0.01 0.03 -0.02 3 6 0.02 0.03 0.03 0.02 -0.03 -0.01 0.03 -0.03 0.01 4 6 -0.03 -0.07 -0.03 -0.01 0.04 -0.03 -0.07 0.04 -0.00 5 6 0.10 0.03 0.05 -0.05 -0.03 -0.00 0.00 0.00 -0.00 6 6 -0.03 -0.04 0.04 -0.00 0.05 -0.00 0.05 -0.09 0.00 7 6 0.01 0.03 -0.06 -0.00 -0.01 0.00 -0.00 0.03 -0.04 8 1 0.19 -0.08 -0.00 0.00 0.03 0.01 0.10 -0.08 -0.02 9 1 -0.02 -0.06 0.09 -0.01 0.02 -0.02 -0.05 -0.04 0.09 10 1 -0.13 0.03 0.07 0.04 0.00 -0.00 -0.15 0.02 0.04 11 1 -0.36 -0.29 -0.06 0.00 -0.22 -0.02 -0.50 0.53 -0.11 12 8 -0.03 0.01 0.00 0.02 -0.01 -0.01 0.01 -0.01 -0.00 13 6 0.02 0.03 0.01 0.01 0.01 0.02 0.02 -0.02 -0.00 14 1 0.02 -0.05 -0.03 0.01 -0.01 -0.04 0.02 0.07 -0.03 15 1 -0.05 -0.01 -0.05 -0.01 -0.01 -0.04 -0.04 -0.02 0.04 16 1 -0.08 -0.06 0.11 -0.04 -0.02 0.07 -0.05 0.05 -0.03 17 1 -0.31 0.16 -0.11 0.46 -0.10 -0.13 0.23 -0.21 0.09 18 1 -0.01 -0.11 0.01 -0.08 -0.44 -0.06 0.01 0.18 0.03 19 1 -0.01 -0.20 -0.01 0.08 0.40 0.11 0.03 -0.04 0.03 20 1 -0.35 -0.07 -0.08 -0.21 0.07 0.03 0.06 -0.02 0.00 21 1 0.47 0.15 0.10 0.07 0.03 0.01 -0.05 0.06 0.07 22 1 0.03 0.13 -0.06 0.29 -0.07 0.02 -0.06 -0.09 0.02 23 1 -0.13 0.13 -0.02 -0.33 0.18 -0.01 -0.28 0.32 -0.11 34 35 36 A A A Frequencies -- 1338.4515 1346.0847 1348.9272 Red. masses -- 1.3530 1.4117 1.3296 Frc consts -- 1.4281 1.5070 1.4254 IR Inten -- 0.6970 4.5186 1.2124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.02 -0.03 0.08 -0.01 -0.01 0.01 -0.02 2 6 -0.02 -0.03 0.04 -0.04 -0.03 -0.02 0.01 0.02 0.02 3 6 -0.01 0.03 -0.04 0.03 -0.04 0.02 -0.02 -0.04 0.03 4 6 0.06 -0.08 0.02 -0.09 0.02 0.02 0.09 0.06 -0.07 5 6 0.02 0.03 -0.01 0.03 0.03 -0.01 0.01 -0.00 0.02 6 6 0.00 -0.08 -0.04 -0.07 -0.04 -0.04 -0.02 -0.02 -0.03 7 6 0.00 0.02 0.01 0.00 0.01 0.04 0.00 0.01 0.01 8 1 -0.03 -0.08 -0.01 -0.05 -0.05 0.01 -0.03 -0.04 -0.00 9 1 0.04 -0.01 0.00 0.11 -0.00 -0.05 0.03 0.01 -0.02 10 1 -0.04 -0.03 -0.07 0.07 -0.03 -0.10 0.00 -0.02 -0.05 11 1 0.02 0.45 -0.01 0.43 0.18 0.11 0.09 0.07 0.00 12 8 -0.01 0.01 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.00 13 6 -0.01 0.03 0.01 0.03 -0.00 0.01 -0.05 -0.05 -0.02 14 1 -0.01 -0.10 -0.01 0.03 0.04 -0.09 -0.05 0.07 0.10 15 1 0.04 0.02 -0.06 -0.06 -0.03 -0.02 0.10 0.03 0.12 16 1 0.05 -0.08 0.07 -0.06 0.05 -0.01 0.12 0.03 -0.15 17 1 -0.25 0.35 -0.24 0.31 -0.10 -0.06 -0.47 -0.31 0.56 18 1 -0.08 -0.33 -0.10 0.04 0.30 0.06 0.08 -0.01 0.05 19 1 0.01 0.16 0.03 0.03 -0.10 0.04 0.02 0.24 0.01 20 1 0.16 0.21 0.10 -0.11 -0.06 -0.04 -0.26 -0.08 -0.06 21 1 -0.02 -0.05 -0.02 0.48 0.17 0.12 0.10 0.05 0.04 22 1 0.29 -0.37 0.08 0.28 -0.25 0.04 0.21 -0.15 0.03 23 1 -0.05 0.09 -0.02 0.15 -0.07 0.01 -0.11 0.09 -0.02 37 38 39 A A A Frequencies -- 1373.1957 1384.9759 1390.1227 Red. masses -- 1.4001 1.6311 1.4461 Frc consts -- 1.5555 1.8433 1.6465 IR Inten -- 2.6333 4.1318 1.3462 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 -0.11 0.05 -0.03 0.05 -0.06 -0.00 2 6 -0.13 -0.02 -0.04 0.06 0.01 0.01 0.07 0.07 0.02 3 6 0.01 -0.10 -0.02 -0.04 -0.07 -0.01 -0.04 -0.09 -0.03 4 6 0.05 0.00 0.01 0.03 -0.01 0.03 0.01 -0.03 0.05 5 6 -0.02 -0.02 -0.00 -0.07 -0.03 -0.01 0.04 0.01 0.00 6 6 0.00 0.01 0.02 0.14 0.03 0.04 -0.08 -0.02 -0.02 7 6 0.00 0.00 -0.01 -0.03 -0.01 -0.03 0.03 0.01 0.02 8 1 0.01 0.01 -0.00 0.09 0.05 0.01 -0.07 -0.03 -0.01 9 1 0.00 -0.02 0.02 -0.04 -0.04 0.03 -0.00 0.04 -0.02 10 1 -0.02 0.02 0.04 0.04 0.06 0.09 -0.05 -0.05 -0.06 11 1 -0.06 -0.09 -0.00 -0.44 -0.06 -0.12 0.25 0.03 0.07 12 8 -0.00 0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 13 6 -0.02 -0.01 0.02 -0.01 0.01 0.01 -0.00 0.01 0.02 14 1 -0.01 0.05 -0.10 0.00 0.02 -0.08 0.01 -0.01 -0.12 15 1 0.11 0.00 -0.09 0.07 0.01 -0.06 0.05 -0.00 -0.10 16 1 0.09 0.06 -0.08 0.06 0.01 -0.02 0.06 0.02 -0.02 17 1 -0.11 0.14 -0.04 0.02 0.20 -0.17 -0.10 0.35 -0.26 18 1 -0.02 0.21 0.01 0.10 0.36 0.07 0.03 0.46 0.04 19 1 0.10 0.54 0.09 -0.01 0.14 0.01 -0.01 0.19 -0.03 20 1 0.45 0.15 0.13 -0.33 -0.11 -0.10 -0.32 -0.15 -0.09 21 1 0.36 0.20 0.15 0.08 0.03 0.03 -0.23 -0.03 -0.02 22 1 -0.21 0.18 -0.04 0.37 -0.20 0.08 -0.08 0.12 -0.03 23 1 0.10 -0.01 -0.02 0.26 -0.25 0.04 -0.34 0.26 -0.06 40 41 42 A A A Frequencies -- 1410.6287 1417.3875 1487.5923 Red. masses -- 1.2263 1.2251 1.0726 Frc consts -- 1.4377 1.4501 1.3985 IR Inten -- 5.0334 6.6196 4.1443 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.02 -0.01 0.01 -0.02 -0.04 0.02 2 6 -0.01 0.01 -0.00 0.01 0.01 -0.00 0.00 -0.01 -0.01 3 6 -0.01 -0.04 -0.01 0.00 0.00 -0.00 -0.03 0.01 -0.03 4 6 0.02 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 5 6 -0.01 -0.01 -0.01 0.01 -0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.01 7 6 -0.01 0.00 0.00 -0.14 0.02 0.01 0.00 0.02 -0.02 8 1 0.04 -0.00 0.02 0.51 -0.06 0.19 -0.18 -0.25 -0.08 9 1 0.06 -0.03 -0.02 0.49 -0.27 -0.16 -0.04 -0.21 0.33 10 1 0.05 0.01 -0.01 0.53 0.16 -0.09 0.23 0.10 0.04 11 1 0.03 0.01 0.01 0.01 0.02 -0.00 0.04 -0.00 0.00 12 8 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 13 6 0.05 0.03 -0.11 -0.01 -0.00 0.01 0.01 0.01 0.01 14 1 -0.01 -0.18 0.52 0.00 0.02 -0.05 -0.00 -0.16 -0.02 15 1 -0.31 0.07 0.46 0.03 -0.01 -0.05 -0.16 -0.06 -0.06 16 1 -0.29 -0.31 0.33 0.03 0.03 -0.03 0.06 0.08 -0.08 17 1 -0.02 0.07 -0.03 -0.02 0.01 -0.00 -0.01 -0.01 0.01 18 1 0.06 0.14 0.02 -0.02 -0.01 -0.01 0.40 -0.07 0.06 19 1 0.02 0.15 0.06 -0.00 -0.01 -0.01 0.02 -0.07 0.40 20 1 0.03 -0.04 0.01 0.01 0.00 0.00 -0.00 0.08 -0.00 21 1 0.06 0.03 -0.01 -0.07 -0.01 -0.00 -0.05 0.01 0.07 22 1 -0.00 0.03 0.00 -0.07 0.02 -0.01 0.19 0.28 0.11 23 1 -0.01 0.02 -0.02 -0.08 0.04 0.01 0.14 0.11 -0.31 43 44 45 A A A Frequencies -- 1489.3383 1494.2635 1498.2581 Red. masses -- 1.0583 1.0589 1.0598 Frc consts -- 1.3831 1.3931 1.4016 IR Inten -- 1.3469 8.7407 4.4551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 0.03 0.02 -0.01 -0.00 0.00 0.01 2 6 -0.01 0.03 0.02 0.02 -0.03 -0.02 -0.02 0.02 0.02 3 6 0.02 -0.00 0.03 0.01 -0.01 0.01 -0.01 0.00 -0.01 4 6 -0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 -0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 6 6 -0.00 0.01 -0.01 -0.00 0.00 -0.02 -0.01 -0.02 -0.01 7 6 0.00 0.02 -0.02 0.00 -0.00 -0.03 -0.00 -0.03 -0.02 8 1 -0.25 -0.25 -0.11 -0.27 0.16 -0.09 -0.06 0.46 -0.00 9 1 -0.04 -0.26 0.40 0.13 -0.28 0.23 0.23 -0.10 -0.12 10 1 0.25 0.13 0.10 0.10 0.19 0.40 -0.13 0.11 0.41 11 1 0.03 0.00 -0.00 0.06 -0.00 -0.00 0.02 0.04 0.00 12 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.02 0.02 0.00 14 1 0.00 0.19 -0.05 -0.00 -0.11 0.09 -0.00 -0.25 -0.25 15 1 0.22 0.09 0.10 -0.16 -0.07 -0.08 -0.07 0.05 0.19 16 1 -0.01 -0.13 0.10 -0.04 0.10 -0.06 0.35 -0.15 0.00 17 1 0.02 0.01 -0.02 -0.01 -0.00 0.02 0.01 -0.02 0.01 18 1 -0.32 0.03 -0.05 -0.08 0.04 -0.01 0.09 -0.02 0.01 19 1 -0.02 0.04 -0.31 0.00 0.03 -0.09 0.00 -0.03 0.10 20 1 0.10 -0.29 0.04 -0.14 0.31 -0.05 0.10 -0.26 0.04 21 1 0.10 -0.08 -0.28 -0.11 0.08 0.31 0.10 -0.06 -0.26 22 1 0.05 0.02 0.02 -0.17 -0.26 -0.10 0.04 0.03 0.02 23 1 0.02 0.02 -0.04 -0.15 -0.09 0.27 -0.00 0.05 -0.06 46 47 48 A A A Frequencies -- 1499.9806 1506.3792 1508.7137 Red. masses -- 1.0532 1.0806 1.0677 Frc consts -- 1.3961 1.4447 1.4319 IR Inten -- 11.3132 5.6995 7.9291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.04 0.03 -0.02 -0.01 -0.01 0.00 2 6 0.00 -0.00 0.00 -0.01 0.02 0.00 0.02 -0.04 -0.03 3 6 -0.01 0.01 -0.01 -0.04 0.01 -0.04 0.01 0.00 0.00 4 6 0.01 -0.02 -0.00 -0.01 -0.01 -0.00 -0.03 0.00 -0.00 5 6 0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 6 6 -0.01 -0.02 -0.01 0.01 0.01 -0.00 -0.01 0.00 -0.00 7 6 -0.00 -0.02 -0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 8 1 -0.05 0.33 -0.00 -0.04 -0.11 -0.02 0.00 0.02 0.00 9 1 0.17 -0.06 -0.09 -0.05 -0.03 0.09 0.01 0.00 -0.01 10 1 -0.09 0.07 0.29 0.05 0.00 -0.04 -0.00 0.00 0.01 11 1 0.05 0.04 0.01 -0.01 -0.02 -0.01 0.02 -0.02 0.00 12 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 0.01 -0.04 -0.01 -0.01 -0.01 -0.01 -0.03 0.00 -0.02 14 1 0.00 0.49 0.24 0.00 0.24 -0.06 -0.00 0.17 -0.26 15 1 0.29 0.01 -0.18 0.26 0.09 0.08 0.34 0.21 0.36 16 1 -0.44 0.11 0.06 -0.04 -0.12 0.10 0.21 -0.38 0.22 17 1 -0.02 0.03 -0.04 0.02 0.02 -0.04 0.04 -0.02 -0.02 18 1 0.09 -0.04 0.01 0.43 -0.05 0.06 -0.01 0.02 -0.00 19 1 -0.00 -0.01 0.09 0.01 -0.07 0.43 0.00 -0.04 -0.01 20 1 -0.00 0.00 0.00 0.05 -0.14 0.02 -0.12 0.38 -0.05 21 1 -0.01 -0.01 -0.00 0.04 -0.02 -0.14 -0.14 0.09 0.36 22 1 0.14 0.15 0.07 -0.26 -0.32 -0.13 0.06 0.12 0.03 23 1 0.07 0.09 -0.19 -0.18 -0.12 0.37 0.06 0.03 -0.11 49 50 51 A A A Frequencies -- 1763.0240 2980.6199 3004.7238 Red. masses -- 11.3293 1.0795 1.0670 Frc consts -- 20.7476 5.6504 5.6760 IR Inten -- 200.6343 7.2121 27.0254 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.00 -0.01 -0.00 0.02 0.03 0.03 -0.05 2 6 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 3 6 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 0.03 -0.04 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 -0.34 0.60 0.34 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.02 -0.03 -0.02 0.02 0.00 -0.07 0.01 0.00 -0.02 7 6 -0.01 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 8 1 0.03 0.04 0.03 0.01 0.00 -0.05 0.02 0.00 -0.06 9 1 0.12 -0.05 -0.03 -0.02 -0.03 -0.02 0.01 0.02 0.02 10 1 0.02 0.04 0.03 -0.00 0.03 -0.01 0.00 -0.01 0.01 11 1 -0.08 -0.13 -0.03 -0.25 -0.05 0.92 -0.06 -0.01 0.22 12 8 0.22 -0.39 -0.22 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 14 1 0.01 -0.03 0.06 0.01 0.00 0.00 -0.00 0.00 -0.00 15 1 -0.04 0.01 0.03 -0.00 0.01 -0.00 0.00 -0.00 0.00 16 1 -0.01 -0.02 0.01 -0.01 -0.03 -0.03 0.00 0.00 0.00 17 1 -0.27 0.10 0.04 -0.00 0.00 0.00 -0.00 -0.01 -0.01 18 1 -0.03 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 19 1 0.02 0.03 -0.02 0.00 -0.00 -0.00 -0.03 0.00 0.00 20 1 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.07 0.00 -0.27 21 1 -0.01 0.00 0.01 0.00 -0.02 0.01 -0.01 0.03 -0.01 22 1 -0.01 0.06 0.01 0.07 0.02 -0.25 -0.24 -0.08 0.81 23 1 -0.02 0.01 -0.04 -0.00 0.00 0.01 -0.17 -0.25 -0.21 52 53 54 A A A Frequencies -- 3009.0811 3015.7476 3028.8848 Red. masses -- 1.0637 1.0623 1.0362 Frc consts -- 5.6745 5.6924 5.6010 IR Inten -- 24.0066 15.2940 23.2267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.02 0.03 -0.03 -0.04 -0.00 0.00 0.00 3 6 -0.02 0.01 -0.06 -0.02 0.00 -0.00 0.01 0.00 -0.01 4 6 0.00 0.01 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 -0.00 0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 1 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 9 1 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.00 0.00 0.00 10 1 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 11 1 0.00 0.00 -0.01 -0.01 -0.00 0.02 0.01 0.00 -0.03 12 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.03 -0.01 0.04 14 1 -0.04 0.00 -0.00 0.06 -0.00 0.00 0.64 -0.02 0.05 15 1 0.01 -0.03 0.01 -0.02 0.06 -0.01 -0.16 0.51 -0.13 16 1 0.02 0.04 0.05 -0.03 -0.06 -0.07 -0.15 -0.32 -0.36 17 1 -0.05 -0.09 -0.10 -0.00 -0.01 -0.01 -0.01 -0.02 -0.02 18 1 -0.18 -0.08 0.79 -0.02 -0.00 0.06 -0.02 -0.01 0.09 19 1 0.47 -0.05 -0.07 0.31 -0.04 -0.04 -0.05 0.00 0.01 20 1 0.07 0.00 -0.24 -0.20 -0.02 0.72 0.02 0.00 -0.08 21 1 -0.02 0.04 -0.01 -0.11 0.42 -0.19 0.01 -0.05 0.02 22 1 0.02 0.01 -0.06 -0.03 -0.01 0.11 -0.00 -0.00 0.01 23 1 0.03 0.05 0.04 -0.13 -0.19 -0.15 0.03 0.04 0.03 55 56 57 A A A Frequencies -- 3033.2443 3044.8958 3049.4629 Red. masses -- 1.0372 1.0986 1.0917 Frc consts -- 5.6222 6.0012 5.9816 IR Inten -- 29.3074 41.4265 51.6019 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 -0.05 2 6 0.00 -0.00 0.00 -0.01 0.02 -0.01 0.01 -0.04 0.02 3 6 -0.00 0.00 0.00 -0.07 0.00 0.04 0.01 -0.00 -0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 5 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 7 6 0.05 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 1 -0.16 -0.03 0.54 0.01 0.00 -0.02 0.02 0.00 -0.08 9 1 -0.32 -0.48 -0.36 -0.00 -0.00 -0.00 0.01 0.01 0.01 10 1 -0.10 0.40 -0.15 0.00 -0.01 0.00 0.01 -0.03 0.01 11 1 -0.00 -0.00 0.01 -0.01 -0.00 0.03 -0.02 -0.00 0.06 12 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 14 1 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.04 0.00 -0.00 15 1 -0.00 0.00 -0.00 -0.01 0.03 -0.01 0.01 -0.03 0.01 16 1 -0.00 -0.00 -0.00 -0.01 -0.03 -0.04 -0.01 -0.03 -0.03 17 1 -0.00 -0.01 -0.01 0.03 0.05 0.05 0.10 0.19 0.20 18 1 0.00 0.00 -0.00 0.08 0.04 -0.41 -0.00 -0.00 0.02 19 1 0.00 -0.00 -0.00 0.77 -0.09 -0.08 -0.11 0.01 0.01 20 1 -0.00 -0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 -0.05 21 1 -0.01 0.05 -0.02 0.08 -0.28 0.11 -0.14 0.49 -0.20 22 1 -0.02 -0.01 0.07 -0.05 -0.02 0.15 -0.07 -0.03 0.22 23 1 0.02 0.02 0.02 0.13 0.20 0.15 0.35 0.50 0.38 58 59 60 A A A Frequencies -- 3052.1866 3057.1608 3088.2298 Red. masses -- 1.0863 1.1039 1.1014 Frc consts -- 5.9621 6.0786 6.1888 IR Inten -- 1.6446 58.7096 23.2049 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.01 0.01 0.04 0.00 -0.00 -0.00 2 6 -0.00 0.00 0.01 0.00 -0.05 0.06 0.00 0.00 -0.00 3 6 -0.00 0.00 -0.01 -0.02 -0.00 0.03 -0.00 0.00 -0.00 4 6 -0.03 -0.05 -0.05 0.00 0.01 0.01 -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 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 1 -0.01 -0.00 0.03 -0.01 -0.00 0.03 0.01 0.00 -0.04 9 1 -0.01 -0.01 -0.01 0.01 0.02 0.01 -0.02 -0.02 -0.02 10 1 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 11 1 0.01 0.00 -0.04 0.01 0.01 -0.06 -0.00 -0.00 0.01 12 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 13 6 0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.08 0.03 -0.03 14 1 -0.08 0.01 -0.00 0.07 -0.00 0.00 0.73 -0.01 0.04 15 1 0.02 -0.03 0.01 -0.02 0.05 -0.02 0.15 -0.56 0.14 16 1 -0.06 -0.12 -0.14 0.02 0.04 0.04 0.07 0.19 0.21 17 1 0.30 0.59 0.62 -0.04 -0.07 -0.07 0.03 0.06 0.07 18 1 -0.02 -0.01 0.11 0.06 0.03 -0.33 0.00 -0.00 0.00 19 1 0.07 -0.01 -0.01 0.22 -0.02 -0.02 0.02 -0.01 -0.00 20 1 0.03 0.00 -0.09 0.14 -0.00 -0.49 -0.01 -0.00 0.03 21 1 0.01 -0.05 0.02 -0.15 0.54 -0.21 0.00 -0.01 0.00 22 1 0.04 0.02 -0.11 0.09 0.03 -0.27 -0.00 -0.00 0.01 23 1 -0.14 -0.20 -0.15 -0.15 -0.21 -0.16 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3092.0050 3098.0409 3108.7066 Red. masses -- 1.1016 1.1011 1.1005 Frc consts -- 6.2051 6.2264 6.2664 IR Inten -- 22.7932 35.7679 18.9406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 6 -0.01 -0.04 -0.08 -0.00 -0.00 -0.01 0.00 -0.08 0.04 8 1 -0.21 -0.05 0.68 -0.02 -0.00 0.06 0.11 0.00 -0.36 9 1 0.32 0.47 0.34 0.03 0.04 0.03 0.12 0.16 0.14 10 1 -0.03 0.10 -0.06 -0.01 0.02 -0.01 -0.23 0.80 -0.31 11 1 -0.02 -0.00 0.07 -0.01 -0.00 0.04 0.01 0.00 -0.04 12 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 0.01 0.00 -0.02 -0.08 -0.04 0.00 0.00 0.00 14 1 0.02 0.00 0.00 0.13 -0.02 0.00 -0.01 0.00 -0.00 15 1 0.02 -0.08 0.02 -0.16 0.52 -0.15 -0.00 0.00 -0.00 16 1 -0.02 -0.04 -0.04 0.23 0.47 0.57 -0.00 -0.01 -0.01 17 1 -0.00 -0.01 -0.01 0.07 0.13 0.14 0.00 0.00 0.00 18 1 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 0.00 -0.00 19 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 20 1 -0.00 0.00 0.00 -0.02 -0.00 0.06 0.00 -0.00 -0.01 21 1 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.00 0.00 -0.00 22 1 -0.01 -0.01 0.03 -0.01 -0.00 0.02 0.00 0.00 -0.01 23 1 0.02 0.03 0.02 0.01 0.01 0.01 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 126.10447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 872.224768 1154.365188 1640.183425 X 0.998067 0.062098 0.002292 Y -0.061985 0.997497 -0.034018 Z -0.004399 0.033810 0.999419 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09930 0.07503 0.05281 Rotational constants (GHZ): 2.06912 1.56341 1.10033 Zero-point vibrational energy 541472.8 (Joules/Mol) 129.41511 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.68 178.90 278.70 302.96 315.19 (Kelvin) 377.43 422.50 485.64 528.71 573.33 675.61 767.15 903.14 962.72 1067.47 1191.44 1220.99 1247.94 1299.42 1372.18 1397.74 1423.87 1449.17 1506.37 1564.12 1576.47 1628.08 1645.32 1675.60 1741.91 1788.38 1842.89 1887.79 1925.73 1936.72 1940.81 1975.72 1992.67 2000.08 2029.58 2039.30 2140.31 2142.83 2149.91 2155.66 2158.14 2167.34 2170.70 2536.60 4288.45 4323.13 4329.40 4338.99 4357.89 4364.16 4380.93 4387.50 4391.42 4398.57 4443.27 4448.71 4457.39 4472.74 Zero-point correction= 0.206236 (Hartree/Particle) Thermal correction to Energy= 0.215644 Thermal correction to Enthalpy= 0.216589 Thermal correction to Gibbs Free Energy= 0.172346 Sum of electronic and zero-point Energies= -388.431505 Sum of electronic and thermal Energies= -388.422097 Sum of electronic and thermal Enthalpies= -388.421153 Sum of electronic and thermal Free Energies= -388.465395 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 135.319 36.100 93.115 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.409 Rotational 0.889 2.981 28.892 Vibrational 133.541 30.139 23.814 Vibration 1 0.599 1.967 4.077 Vibration 2 0.610 1.929 3.032 Vibration 3 0.635 1.849 2.192 Vibration 4 0.643 1.825 2.039 Vibration 5 0.647 1.812 1.967 Vibration 6 0.670 1.742 1.646 Vibration 7 0.688 1.686 1.453 Vibration 8 0.718 1.601 1.224 Vibration 9 0.740 1.539 1.090 Vibration 10 0.765 1.473 0.968 Vibration 11 0.827 1.318 0.739 Vibration 12 0.888 1.177 0.580 Q Log10(Q) Ln(Q) Total Bot 0.532353D-79 -79.273800 -182.534670 Total V=0 0.387381D+16 15.588138 35.893014 Vib (Bot) 0.207909D-92 -92.682127 -213.408484 Vib (Bot) 1 0.283361D+01 0.452340 1.041551 Vib (Bot) 2 0.164181D+01 0.215322 0.495797 Vib (Bot) 3 0.103180D+01 0.013595 0.031304 Vib (Bot) 4 0.943025D+00 -0.025477 -0.058663 Vib (Bot) 5 0.903273D+00 -0.044181 -0.101730 Vib (Bot) 6 0.739578D+00 -0.131016 -0.301676 Vib (Bot) 7 0.649915D+00 -0.187144 -0.430914 Vib (Bot) 8 0.550967D+00 -0.258874 -0.596080 Vib (Bot) 9 0.496291D+00 -0.304263 -0.700592 Vib (Bot) 10 0.447783D+00 -0.348933 -0.803447 Vib (Bot) 11 0.359336D+00 -0.444500 -1.023499 Vib (Bot) 12 0.299047D+00 -0.524260 -1.207154 Vib (V=0) 0.151290D+03 2.179811 5.019199 Vib (V=0) 1 0.337738D+01 0.528580 1.217101 Vib (V=0) 2 0.221625D+01 0.345620 0.795819 Vib (V=0) 3 0.164656D+01 0.216579 0.498691 Vib (V=0) 4 0.156738D+01 0.195174 0.449404 Vib (V=0) 5 0.153243D+01 0.185379 0.426852 Vib (V=0) 6 0.139273D+01 0.143868 0.331269 Vib (V=0) 7 0.131999D+01 0.120572 0.277627 Vib (V=0) 8 0.124402D+01 0.094827 0.218348 Vib (V=0) 9 0.120449D+01 0.080803 0.186056 Vib (V=0) 10 0.117120D+01 0.068631 0.158029 Vib (V=0) 11 0.111573D+01 0.047559 0.109508 Vib (V=0) 12 0.108261D+01 0.034470 0.079371 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.556608D+08 7.745550 17.834787 Rotational 0.460021D+06 5.662778 13.039027 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004041 0.000007960 0.000000929 2 6 0.000009670 0.000009087 -0.000004059 3 6 -0.000021098 -0.000019159 0.000003380 4 6 0.000002001 0.000031707 0.000002306 5 6 0.000005673 -0.000011069 -0.000013097 6 6 -0.000009684 -0.000020785 -0.000003121 7 6 -0.000011586 0.000003705 -0.000012582 8 1 0.000002418 -0.000004172 0.000003747 9 1 0.000004241 -0.000001502 0.000004808 10 1 0.000004014 -0.000004135 0.000004862 11 1 0.000002797 0.000010661 0.000007863 12 8 0.000000454 -0.000002508 -0.000004255 13 6 0.000003125 0.000003666 0.000005082 14 1 0.000001228 0.000001846 -0.000000128 15 1 0.000005567 -0.000004247 -0.000001723 16 1 0.000008780 -0.000002580 -0.000000675 17 1 -0.000000978 -0.000003290 -0.000001470 18 1 -0.000001714 0.000004728 -0.000000276 19 1 0.000002192 0.000002833 0.000005623 20 1 0.000004883 -0.000002907 0.000000955 21 1 -0.000005565 -0.000002741 -0.000000006 22 1 -0.000004910 -0.000002115 0.000003365 23 1 -0.000005546 0.000005018 -0.000001528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031707 RMS 0.000007679 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020140 RMS 0.000003831 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00190 0.00207 0.00256 0.00365 0.00500 Eigenvalues --- 0.01488 0.01865 0.03356 0.03486 0.03748 Eigenvalues --- 0.03870 0.03900 0.03966 0.04162 0.04422 Eigenvalues --- 0.04466 0.04507 0.04538 0.04613 0.04995 Eigenvalues --- 0.05206 0.05883 0.06046 0.06953 0.07068 Eigenvalues --- 0.07876 0.08106 0.09986 0.10302 0.11890 Eigenvalues --- 0.12213 0.12395 0.13990 0.14532 0.15049 Eigenvalues --- 0.15170 0.16899 0.18884 0.19550 0.20839 Eigenvalues --- 0.22707 0.23245 0.25411 0.26111 0.26897 Eigenvalues --- 0.28466 0.29642 0.30101 0.32047 0.32107 Eigenvalues --- 0.32164 0.32397 0.33011 0.33063 0.33083 Eigenvalues --- 0.33186 0.33247 0.33451 0.33521 0.33595 Eigenvalues --- 0.34277 0.34476 0.82242 Angle between quadratic step and forces= 69.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014995 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89182 -0.00000 0.00000 -0.00000 -0.00000 2.89182 R2 2.92014 -0.00001 0.00000 -0.00005 -0.00005 2.92010 R3 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 R4 2.06696 0.00000 0.00000 0.00002 0.00002 2.06697 R5 2.89465 -0.00001 0.00000 -0.00003 -0.00003 2.89462 R6 2.06973 -0.00001 0.00000 -0.00002 -0.00002 2.06971 R7 2.06673 0.00001 0.00000 0.00002 0.00002 2.06675 R8 2.91808 0.00002 0.00000 0.00011 0.00011 2.91819 R9 2.07039 -0.00000 0.00000 -0.00001 -0.00001 2.07038 R10 2.06822 0.00001 0.00000 0.00001 0.00001 2.06824 R11 2.88856 0.00001 0.00000 0.00004 0.00004 2.88861 R12 2.91066 0.00000 0.00000 -0.00003 -0.00003 2.91063 R13 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R14 2.88784 0.00000 0.00000 0.00001 0.00001 2.88785 R15 2.29074 0.00000 0.00000 -0.00000 -0.00000 2.29074 R16 2.88278 -0.00000 0.00000 0.00000 0.00000 2.88278 R17 2.07730 0.00001 0.00000 0.00004 0.00004 2.07733 R18 2.06350 0.00000 0.00000 0.00001 0.00001 2.06351 R19 2.06487 -0.00001 0.00000 -0.00002 -0.00002 2.06484 R20 2.06015 -0.00000 0.00000 -0.00001 -0.00001 2.06014 R21 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R22 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R23 2.06274 -0.00001 0.00000 -0.00002 -0.00002 2.06272 A1 1.96154 0.00000 0.00000 0.00004 0.00004 1.96158 A2 1.91227 -0.00000 0.00000 -0.00002 -0.00002 1.91224 A3 1.93011 0.00000 0.00000 -0.00001 -0.00001 1.93010 A4 1.89761 0.00000 0.00000 0.00002 0.00002 1.89763 A5 1.90172 -0.00000 0.00000 -0.00002 -0.00002 1.90169 A6 1.85741 0.00000 0.00000 -0.00001 -0.00001 1.85740 A7 1.93876 0.00000 0.00000 0.00006 0.00006 1.93882 A8 1.91198 0.00000 0.00000 0.00002 0.00002 1.91201 A9 1.91926 -0.00001 0.00000 -0.00006 -0.00006 1.91920 A10 1.92468 -0.00000 0.00000 -0.00004 -0.00004 1.92465 A11 1.91375 0.00000 0.00000 0.00001 0.00001 1.91376 A12 1.85355 0.00000 0.00000 -0.00001 -0.00001 1.85354 A13 1.97253 -0.00000 0.00000 0.00001 0.00001 1.97253 A14 1.89681 0.00000 0.00000 0.00003 0.00003 1.89684 A15 1.93196 0.00000 0.00000 0.00003 0.00003 1.93200 A16 1.89454 -0.00000 0.00000 -0.00007 -0.00007 1.89447 A17 1.90674 -0.00000 0.00000 -0.00002 -0.00002 1.90672 A18 1.85730 0.00000 0.00000 0.00002 0.00002 1.85732 A19 1.93222 -0.00001 0.00000 -0.00014 -0.00014 1.93209 A20 1.96881 0.00000 0.00000 0.00005 0.00005 1.96887 A21 1.90482 0.00000 0.00000 -0.00007 -0.00007 1.90475 A22 1.93129 0.00001 0.00000 0.00016 0.00016 1.93145 A23 1.84106 -0.00000 0.00000 -0.00002 -0.00002 1.84104 A24 1.88026 -0.00000 0.00000 0.00001 0.00001 1.88026 A25 2.03718 -0.00000 0.00000 -0.00004 -0.00004 2.03714 A26 2.11376 0.00000 0.00000 0.00003 0.00003 2.11379 A27 2.13224 -0.00000 0.00000 0.00001 0.00001 2.13225 A28 1.91511 0.00000 0.00000 0.00003 0.00003 1.91514 A29 1.96923 -0.00000 0.00000 0.00002 0.00002 1.96925 A30 1.86547 0.00000 0.00000 0.00002 0.00002 1.86549 A31 1.96327 -0.00000 0.00000 -0.00003 -0.00003 1.96324 A32 1.84478 -0.00000 0.00000 -0.00009 -0.00009 1.84469 A33 1.89905 0.00000 0.00000 0.00005 0.00005 1.89910 A34 1.93623 -0.00001 0.00000 -0.00006 -0.00006 1.93617 A35 1.92533 -0.00000 0.00000 0.00002 0.00002 1.92534 A36 1.94341 -0.00001 0.00000 -0.00005 -0.00005 1.94336 A37 1.89019 0.00000 0.00000 0.00004 0.00004 1.89024 A38 1.87215 0.00000 0.00000 -0.00001 -0.00001 1.87214 A39 1.89469 0.00001 0.00000 0.00007 0.00007 1.89476 A40 1.91625 0.00000 0.00000 0.00002 0.00002 1.91627 A41 1.93548 -0.00000 0.00000 -0.00003 -0.00003 1.93544 A42 1.96414 -0.00000 0.00000 -0.00001 -0.00001 1.96413 A43 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A44 1.87872 -0.00000 0.00000 -0.00001 -0.00001 1.87871 A45 1.88415 0.00000 0.00000 0.00002 0.00002 1.88417 D1 -0.99084 0.00000 0.00000 0.00022 0.00022 -0.99062 D2 1.13975 0.00000 0.00000 0.00024 0.00024 1.13999 D3 -3.11259 0.00000 0.00000 0.00021 0.00021 -3.11238 D4 1.12080 0.00000 0.00000 0.00026 0.00026 1.12106 D5 -3.03179 0.00000 0.00000 0.00028 0.00028 -3.03151 D6 -1.00094 0.00000 0.00000 0.00025 0.00025 -1.00070 D7 -3.12035 0.00000 0.00000 0.00023 0.00023 -3.12012 D8 -0.98976 0.00000 0.00000 0.00025 0.00025 -0.98951 D9 1.04109 -0.00000 0.00000 0.00022 0.00022 1.04130 D10 0.92872 -0.00000 0.00000 -0.00013 -0.00013 0.92859 D11 3.13281 -0.00000 0.00000 -0.00013 -0.00013 3.13268 D12 -1.06369 -0.00000 0.00000 -0.00005 -0.00005 -1.06373 D13 -1.19132 0.00000 0.00000 -0.00014 -0.00014 -1.19146 D14 1.01278 -0.00000 0.00000 -0.00014 -0.00014 1.01263 D15 3.09946 0.00000 0.00000 -0.00006 -0.00006 3.09940 D16 3.07427 0.00000 0.00000 -0.00013 -0.00013 3.07414 D17 -1.00482 -0.00000 0.00000 -0.00014 -0.00014 -1.00496 D18 1.08187 0.00000 0.00000 -0.00005 -0.00005 1.08182 D19 0.95728 0.00000 0.00000 -0.00004 -0.00004 0.95725 D20 -1.14693 0.00000 0.00000 0.00002 0.00002 -1.14690 D21 3.10251 0.00000 0.00000 -0.00004 -0.00004 3.10247 D22 -1.16591 -0.00000 0.00000 -0.00009 -0.00009 -1.16600 D23 3.01306 0.00000 0.00000 -0.00003 -0.00003 3.01304 D24 0.97932 -0.00000 0.00000 -0.00009 -0.00009 0.97923 D25 3.08224 -0.00000 0.00000 -0.00006 -0.00006 3.08218 D26 0.97803 0.00000 0.00000 -0.00000 -0.00000 0.97803 D27 -1.05571 -0.00000 0.00000 -0.00006 -0.00006 -1.05578 D28 -0.86666 -0.00000 0.00000 -0.00018 -0.00018 -0.86684 D29 1.30823 0.00000 0.00000 -0.00004 -0.00004 1.30820 D30 -2.88562 0.00000 0.00000 -0.00004 -0.00004 -2.88566 D31 1.23884 -0.00000 0.00000 -0.00018 -0.00018 1.23866 D32 -2.86945 0.00000 0.00000 -0.00004 -0.00004 -2.86948 D33 -0.78012 0.00000 0.00000 -0.00004 -0.00004 -0.78016 D34 -3.02584 -0.00000 0.00000 -0.00021 -0.00021 -3.02605 D35 -0.85094 0.00000 0.00000 -0.00007 -0.00007 -0.85101 D36 1.23839 -0.00000 0.00000 -0.00007 -0.00007 1.23832 D37 0.84995 0.00000 0.00000 0.00027 0.00027 0.85022 D38 -2.28864 0.00000 0.00000 0.00030 0.00030 -2.28834 D39 -1.34614 -0.00000 0.00000 0.00019 0.00019 -1.34595 D40 1.79846 -0.00000 0.00000 0.00021 0.00021 1.79867 D41 2.90825 -0.00000 0.00000 0.00011 0.00011 2.90836 D42 -0.23034 -0.00000 0.00000 0.00014 0.00014 -0.23021 D43 1.05962 0.00000 0.00000 -0.00024 -0.00024 1.05938 D44 3.13807 0.00000 0.00000 -0.00024 -0.00024 3.13783 D45 -1.03256 0.00000 0.00000 -0.00024 -0.00024 -1.03280 D46 -3.04815 -0.00000 0.00000 -0.00026 -0.00026 -3.04841 D47 -0.96971 -0.00000 0.00000 -0.00026 -0.00026 -0.96997 D48 1.14285 -0.00000 0.00000 -0.00026 -0.00026 1.14259 D49 -1.04382 0.00000 0.00000 -0.00019 -0.00019 -1.04402 D50 1.03463 0.00000 0.00000 -0.00020 -0.00020 1.03443 D51 -3.13600 0.00000 0.00000 -0.00020 -0.00020 -3.13620 D52 -0.87863 -0.00000 0.00000 -0.00016 -0.00016 -0.87880 D53 -3.08611 -0.00000 0.00000 -0.00019 -0.00019 -3.08629 D54 1.12701 -0.00000 0.00000 -0.00017 -0.00017 1.12684 D55 2.25992 -0.00000 0.00000 -0.00019 -0.00019 2.25973 D56 0.05245 -0.00000 0.00000 -0.00021 -0.00021 0.05224 D57 -2.01762 -0.00000 0.00000 -0.00019 -0.00019 -2.01781 D58 -1.07856 -0.00000 0.00000 -0.00009 -0.00009 -1.07865 D59 1.01597 -0.00000 0.00000 -0.00006 -0.00006 1.01591 D60 3.12086 0.00000 0.00000 -0.00000 -0.00000 3.12086 D61 1.09950 0.00000 0.00000 -0.00006 -0.00006 1.09944 D62 -3.08915 0.00000 0.00000 -0.00003 -0.00003 -3.08918 D63 -0.98426 0.00000 0.00000 0.00003 0.00003 -0.98423 D64 3.13744 -0.00000 0.00000 -0.00016 -0.00016 3.13728 D65 -1.05121 -0.00000 0.00000 -0.00014 -0.00014 -1.05134 D66 1.05368 -0.00000 0.00000 -0.00007 -0.00007 1.05361 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000694 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-1.077891D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5303 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5453 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5318 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0953 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0937 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5442 -DE/DX = 0.0 ! ! R9 R(3,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(3,19) 1.0945 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5286 -DE/DX = 0.0 ! ! R12 R(4,13) 1.5403 -DE/DX = 0.0 ! ! R13 R(4,17) 1.0925 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5282 -DE/DX = 0.0 ! ! R15 R(5,12) 1.2122 -DE/DX = 0.0 ! ! R16 R(6,7) 1.5255 -DE/DX = 0.0 ! ! R17 R(6,11) 1.0993 -DE/DX = 0.0 ! ! R18 R(7,8) 1.092 -DE/DX = 0.0 ! ! R19 R(7,9) 1.0927 -DE/DX = 0.0 ! ! R20 R(7,10) 1.0902 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0928 -DE/DX = 0.0 ! ! R22 R(13,15) 1.092 -DE/DX = 0.0 ! ! R23 R(13,16) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.3878 -DE/DX = 0.0 ! ! A2 A(2,1,22) 109.5648 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.5873 -DE/DX = 0.0 ! ! A4 A(6,1,22) 108.725 -DE/DX = 0.0 ! ! A5 A(6,1,23) 108.9604 -DE/DX = 0.0 ! ! A6 A(22,1,23) 106.4216 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.0828 -DE/DX = 0.0 ! ! A8 A(1,2,20) 109.5486 -DE/DX = 0.0 ! ! A9 A(1,2,21) 109.9653 -DE/DX = 0.0 ! ! A10 A(3,2,20) 110.2763 -DE/DX = 0.0 ! ! A11 A(3,2,21) 109.6499 -DE/DX = 0.0 ! ! A12 A(20,2,21) 106.2006 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.0174 -DE/DX = 0.0 ! ! A14 A(2,3,18) 108.6791 -DE/DX = 0.0 ! ! A15 A(2,3,19) 110.6934 -DE/DX = 0.0 ! ! A16 A(4,3,18) 108.549 -DE/DX = 0.0 ! ! A17 A(4,3,19) 109.2484 -DE/DX = 0.0 ! ! A18 A(18,3,19) 106.4155 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.7083 -DE/DX = 0.0 ! ! A20 A(3,4,13) 112.8047 -DE/DX = 0.0 ! ! A21 A(3,4,17) 109.1381 -DE/DX = 0.0 ! ! A22 A(5,4,13) 110.6547 -DE/DX = 0.0 ! ! A23 A(5,4,17) 105.4849 -DE/DX = 0.0 ! ! A24 A(13,4,17) 107.7308 -DE/DX = 0.0 ! ! A25 A(4,5,6) 116.7218 -DE/DX = 0.0 ! ! A26 A(4,5,12) 121.1096 -DE/DX = 0.0 ! ! A27 A(6,5,12) 122.1684 -DE/DX = 0.0 ! ! A28 A(1,6,5) 109.7275 -DE/DX = 0.0 ! ! A29 A(1,6,7) 112.8286 -DE/DX = 0.0 ! ! A30 A(1,6,11) 106.8834 -DE/DX = 0.0 ! ! A31 A(5,6,7) 112.4873 -DE/DX = 0.0 ! ! A32 A(5,6,11) 105.6983 -DE/DX = 0.0 ! ! A33 A(7,6,11) 108.8078 -DE/DX = 0.0 ! ! A34 A(6,7,8) 110.9376 -DE/DX = 0.0 ! ! A35 A(6,7,9) 110.313 -DE/DX = 0.0 ! ! A36 A(6,7,10) 111.3491 -DE/DX = 0.0 ! ! A37 A(8,7,9) 108.3001 -DE/DX = 0.0 ! ! A38 A(8,7,10) 107.2661 -DE/DX = 0.0 ! ! A39 A(9,7,10) 108.558 -DE/DX = 0.0 ! ! A40 A(4,13,14) 109.7929 -DE/DX = 0.0 ! ! A41 A(4,13,15) 110.8946 -DE/DX = 0.0 ! ! A42 A(4,13,16) 112.537 -DE/DX = 0.0 ! ! A43 A(14,13,15) 107.8519 -DE/DX = 0.0 ! ! A44 A(14,13,16) 107.6427 -DE/DX = 0.0 ! ! A45 A(15,13,16) 107.9538 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -56.771 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) 65.3031 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) -178.3381 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 64.2172 -DE/DX = 0.0 ! ! D5 D(22,1,2,20) -173.7087 -DE/DX = 0.0 ! ! D6 D(22,1,2,21) -57.3499 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -178.7832 -DE/DX = 0.0 ! ! D8 D(23,1,2,20) -56.709 -DE/DX = 0.0 ! ! D9 D(23,1,2,21) 59.6498 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 53.2115 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 179.4969 -DE/DX = 0.0 ! ! D12 D(2,1,6,11) -60.9447 -DE/DX = 0.0 ! ! D13 D(22,1,6,5) -68.2576 -DE/DX = 0.0 ! ! D14 D(22,1,6,7) 58.0278 -DE/DX = 0.0 ! ! D15 D(22,1,6,11) 177.5862 -DE/DX = 0.0 ! ! D16 D(23,1,6,5) 176.1427 -DE/DX = 0.0 ! ! D17 D(23,1,6,7) -57.5719 -DE/DX = 0.0 ! ! D18 D(23,1,6,11) 61.9865 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.8482 -DE/DX = 0.0 ! ! D20 D(1,2,3,18) -65.7141 -DE/DX = 0.0 ! ! D21 D(1,2,3,19) 177.7608 -DE/DX = 0.0 ! ! D22 D(20,2,3,4) -66.8018 -DE/DX = 0.0 ! ! D23 D(20,2,3,18) 172.6358 -DE/DX = 0.0 ! ! D24 D(20,2,3,19) 56.1107 -DE/DX = 0.0 ! ! D25 D(21,2,3,4) 176.5995 -DE/DX = 0.0 ! ! D26 D(21,2,3,18) 56.0372 -DE/DX = 0.0 ! ! D27 D(21,2,3,19) -60.488 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -49.6561 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) 74.9563 -DE/DX = 0.0 ! ! D30 D(2,3,4,17) -165.334 -DE/DX = 0.0 ! ! D31 D(18,3,4,5) 70.9804 -DE/DX = 0.0 ! ! D32 D(18,3,4,13) -164.4072 -DE/DX = 0.0 ! ! D33 D(18,3,4,17) -44.6975 -DE/DX = 0.0 ! ! D34 D(19,3,4,5) -173.3677 -DE/DX = 0.0 ! ! D35 D(19,3,4,13) -48.7553 -DE/DX = 0.0 ! ! D36 D(19,3,4,17) 70.9544 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 48.6983 -DE/DX = 0.0 ! ! D38 D(3,4,5,12) -131.1296 -DE/DX = 0.0 ! ! D39 D(13,4,5,6) -77.128 -DE/DX = 0.0 ! ! D40 D(13,4,5,12) 103.044 -DE/DX = 0.0 ! ! D41 D(17,4,5,6) 166.6303 -DE/DX = 0.0 ! ! D42 D(17,4,5,12) -13.1976 -DE/DX = 0.0 ! ! D43 D(3,4,13,14) 60.712 -DE/DX = 0.0 ! ! D44 D(3,4,13,15) 179.7982 -DE/DX = 0.0 ! ! D45 D(3,4,13,16) -59.1612 -DE/DX = 0.0 ! ! D46 D(5,4,13,14) -174.6463 -DE/DX = 0.0 ! ! D47 D(5,4,13,15) -55.56 -DE/DX = 0.0 ! ! D48 D(5,4,13,16) 65.4805 -DE/DX = 0.0 ! ! D49 D(17,4,13,14) -59.8065 -DE/DX = 0.0 ! ! D50 D(17,4,13,15) 59.2798 -DE/DX = 0.0 ! ! D51 D(17,4,13,16) -179.6797 -DE/DX = 0.0 ! ! D52 D(4,5,6,1) -50.3421 -DE/DX = 0.0 ! ! D53 D(4,5,6,7) -176.8209 -DE/DX = 0.0 ! ! D54 D(4,5,6,11) 64.5729 -DE/DX = 0.0 ! ! D55 D(12,5,6,1) 129.4839 -DE/DX = 0.0 ! ! D56 D(12,5,6,7) 3.0051 -DE/DX = 0.0 ! ! D57 D(12,5,6,11) -115.6012 -DE/DX = 0.0 ! ! D58 D(1,6,7,8) -61.7972 -DE/DX = 0.0 ! ! D59 D(1,6,7,9) 58.2108 -DE/DX = 0.0 ! ! D60 D(1,6,7,10) 178.8122 -DE/DX = 0.0 ! ! D61 D(5,6,7,8) 62.9967 -DE/DX = 0.0 ! ! D62 D(5,6,7,9) -176.9953 -DE/DX = 0.0 ! ! D63 D(5,6,7,10) -56.3939 -DE/DX = 0.0 ! ! D64 D(11,6,7,8) 179.7622 -DE/DX = 0.0 ! ! D65 D(11,6,7,9) -60.2298 -DE/DX = 0.0 ! ! D66 D(11,6,7,10) 60.3716 -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 0.123703D+01 0.314421D+01 0.104880D+02 x -0.991804D+00 -0.252092D+01 -0.840887D+01 y -0.135164D+00 -0.343552D+00 -0.114597D+01 z 0.726838D+00 0.184744D+01 0.616239D+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 0.948015D+02 0.140481D+02 0.156307D+02 aniso 0.190011D+02 0.281567D+01 0.313285D+01 xx 0.938479D+02 0.139068D+02 0.154734D+02 yx 0.632566D+01 0.937365D+00 0.104296D+01 yy 0.863758D+02 0.127996D+02 0.142414D+02 zx 0.221131D+00 0.327683D-01 0.364596D-01 zy -0.587800D+00 -0.871029D-01 -0.969151D-01 zz 0.104181D+03 0.154380D+02 0.171771D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01693210 -0.01394487 0.01300641 6 2.33648277 0.27538999 1.71553793 6 4.77654327 0.28419733 0.15828574 6 4.78068969 2.30723677 -1.94469006 6 2.35158990 2.16722093 -3.50150201 6 -0.13063229 2.06833445 -2.02894829 6 -2.42430157 1.78456990 -3.75202268 1 -2.35385552 -0.00003397 -4.78559695 1 -4.16444212 1.82215234 -2.64109131 1 -2.50506709 3.29713767 -5.14838867 1 -0.26418461 3.88468149 -1.02984319 8 2.41363597 2.13129631 -5.79112170 6 5.18872528 5.00029850 -0.91859989 1 7.01639142 5.11555631 0.03564678 1 5.18794847 6.38041937 -2.45279857 1 3.73865775 5.55740169 0.43853731 1 6.30965405 1.90146857 -3.27117332 1 5.01074599 -1.57701926 -0.71781585 1 6.42179247 0.56663317 1.37932178 1 2.17804659 2.02464282 2.81043648 1 2.39693435 -1.26383255 3.09340085 1 0.06978667 -1.86189584 -0.92378796 1 -1.71798669 0.02250622 1.13596591 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.123703D+01 0.314421D+01 0.104880D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.123703D+01 0.314421D+01 0.104880D+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 0.948015D+02 0.140481D+02 0.156307D+02 aniso 0.190011D+02 0.281567D+01 0.313285D+01 xx 0.100315D+03 0.148652D+02 0.165397D+02 yx 0.461013D+01 0.683151D+00 0.760108D+00 yy 0.857881D+02 0.127125D+02 0.141445D+02 zx 0.469706D+01 0.696033D+00 0.774441D+00 zy -0.388401D+01 -0.575551D+00 -0.640387D+00 zz 0.983015D+02 0.145668D+02 0.162077D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C8H14O1\ESSELMAN\14-Jan -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C8H14O (S,S)-2,6-dimethylcyclohexanone\\0,1\C,0.00022094 49,-0.0085702826,0.0104216193\C,-0.000126776,-0.0227864578,1.540642675 3\C,1.428711666,0.0006283195,2.0922162836\C,2.2631831621,1.1845980239, 1.5570755887\C,2.1628476547,1.2720095565,0.0343174968\C,0.7592980425,1 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GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 0 days 1 hours 8 minutes 5.9 seconds. Elapsed time: 0 days 1 hours 8 minutes 19.4 seconds. File lengths (MBytes): RWF= 203 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 14 09:09:56 2025.