Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513801/Gau-19721.inp" -scrdir="/scratch/webmo-13362/513801/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19722. 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 23-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ------------------------ c-t pseudoionone C13H20O ------------------------ 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 H 11 B12 10 A11 9 D10 0 H 11 B13 10 A12 9 D11 0 O 10 B14 9 A13 8 D12 0 H 9 B15 8 A14 7 D13 0 H 8 B16 7 A15 6 D14 0 H 7 B17 6 A16 5 D15 0 C 6 B18 5 A17 4 D16 0 H 19 B19 6 A18 5 D17 0 H 19 B20 6 A19 5 D18 0 H 19 B21 6 A20 5 D19 0 H 5 B22 4 A21 3 D20 0 H 5 B23 4 A22 3 D21 0 H 4 B24 3 A23 2 D22 0 H 4 B25 3 A24 2 D23 0 H 3 B26 2 A25 1 D24 0 C 2 B27 1 A26 3 D25 0 H 28 B28 2 A27 1 D26 0 H 28 B29 2 A28 1 D27 0 H 28 B30 2 A29 1 D28 0 H 1 B31 2 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 H 1 B33 2 A32 3 D31 0 Variables: B1 1.51083 B2 1.34227 B3 1.50472 B4 1.55467 B5 1.5123 B6 1.35531 B7 1.44416 B8 1.35222 B9 1.48065 B10 1.52071 B11 1.09159 B12 1.09769 B13 1.09768 B14 1.22542 B15 1.08918 B16 1.08816 B17 1.09046 B18 1.50681 B19 1.09414 B20 1.09857 B21 1.09915 B22 1.09789 B23 1.0948 B24 1.09915 B25 1.0948 B26 1.09184 B27 1.50955 B28 1.09247 B29 1.09894 B30 1.09895 B31 1.09442 B32 1.09927 B33 1.09923 A1 120.63963 A2 128.70925 A3 111.96302 A4 112.91295 A5 124.00712 A6 126.40702 A7 124.63706 A8 121.26338 A9 116.4322 A10 109.80241 A11 110.51924 A12 110.52001 A13 122.34002 A14 120.69325 A15 119.23054 A16 117.80599 A17 115.66855 A18 112.12286 A19 111.28928 A20 110.66561 A21 108.30084 A22 108.65143 A23 109.42406 A24 111.4718 A25 117.16626 A26 114.30308 A27 113.50814 A28 110.63295 A29 110.56088 A30 111.95171 A31 111.10956 A32 111.10055 D1 -179.69313 D2 116.07842 D3 179.66223 D4 -95.38718 D5 -1.09492 D6 178.66498 D7 179.9789 D8 -179.8051 D9 179.99077 D10 -59.06758 D11 59.04822 D12 0.19044 D13 -0.06517 D14 -1.14846 D15 178.61513 D16 83.36866 D17 -176.12799 D18 -54.9552 D19 62.95807 D20 -59.23837 D21 55.92795 D22 -124.37578 D23 -7.03575 D24 -0.49954 D25 179.72564 D26 179.46048 D27 -59.28382 D28 58.19672 D29 0.25259 D30 121.18138 D31 -120.6147 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 1.510834 3 6 0 1.154875 0.000000 2.194904 4 6 0 1.366110 -0.006289 3.684706 5 6 0 2.078827 -1.301630 4.165465 6 6 0 2.309365 -1.326805 5.659880 7 6 0 3.464203 -0.941218 6.255316 8 6 0 4.656650 -0.471731 5.589543 9 6 0 5.782736 -0.071015 6.221880 10 6 0 6.964869 0.397250 5.463180 11 6 0 8.173520 0.817616 6.284766 12 1 0 8.977418 1.141283 5.621021 13 1 0 7.909211 1.635793 6.967151 14 1 0 8.524508 -0.015763 6.907018 15 8 0 6.980218 0.447649 4.238898 16 1 0 5.844224 -0.083600 7.309251 17 1 0 4.674839 -0.424851 4.502547 18 1 0 3.512501 -0.979159 7.344045 19 6 0 1.142604 -1.791341 6.492555 20 1 0 1.348479 -1.722713 7.564956 21 1 0 0.240908 -1.200770 6.280339 22 1 0 0.889418 -2.834810 6.257603 23 1 0 1.459267 -2.162041 3.880516 24 1 0 3.021889 -1.405700 3.619221 25 1 0 1.994567 0.849682 3.968401 26 1 0 0.420899 0.113442 4.223985 27 1 0 2.078821 -0.008469 1.613218 28 6 0 -1.375756 0.006588 2.132108 29 1 0 -1.360663 -0.002918 3.224437 30 1 0 -1.940646 0.893473 1.812718 31 1 0 -1.954859 -0.865108 1.796749 32 1 0 1.015064 -0.004475 -0.409122 33 1 0 -0.530952 -0.877350 -0.395905 34 1 0 -0.522261 0.882577 -0.395728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510834 0.000000 3 C 2.480190 1.342270 0.000000 4 C 3.929804 2.567492 1.504716 0.000000 5 C 4.833928 3.614253 2.535948 1.554671 0.000000 6 C 6.255223 4.930330 3.885783 2.556326 1.512302 7 C 7.212182 5.949512 4.765063 3.447335 2.533109 8 C 7.290399 6.208284 4.899850 3.830496 3.059723 9 C 8.494520 7.459157 6.135036 5.093920 4.411598 10 C 8.860787 8.017995 6.677983 5.888286 5.333260 11 C 10.342785 9.500808 8.164364 7.333482 6.791754 12 H 10.653283 9.939326 8.615856 7.937143 7.461704 13 H 10.666425 9.746939 8.430374 7.502202 7.104313 14 H 10.971526 10.088919 8.747328 7.850226 7.121542 15 O 8.178759 7.507741 6.189743 5.659629 5.204710 16 H 9.358798 8.233078 6.939274 5.761667 5.054226 17 H 6.504426 5.566414 4.230350 3.433912 2.760733 18 H 8.199477 6.879154 5.747243 4.352497 3.501826 19 C 6.831377 5.415901 4.656055 3.334723 2.555715 20 H 7.874940 6.437276 5.642931 4.242966 3.502465 21 H 6.398636 4.924232 4.355223 3.070859 2.803714 22 H 6.927107 5.599913 4.961062 3.853254 2.853486 23 H 4.675712 3.524099 2.758326 2.166630 1.097888 24 H 4.920017 3.943742 2.736862 2.168927 1.094797 25 H 4.521998 3.277178 2.138302 1.099149 2.161961 26 H 4.246419 2.747947 2.160731 1.094797 2.180499 27 H 2.631357 2.081358 1.091836 2.190668 2.861159 28 C 2.537446 1.509546 2.531419 3.150961 4.216647 29 H 3.499772 2.188114 2.718065 2.765348 3.795033 30 H 2.801847 2.157668 3.244474 3.904938 5.148791 31 H 2.792525 2.156765 3.252290 3.915455 4.698083 32 H 1.094420 2.171775 2.607780 4.108852 4.872478 33 H 1.099269 2.165019 3.213106 4.583555 5.272291 34 H 1.099227 2.164874 3.209845 4.583227 5.686906 6 7 8 9 10 6 C 0.000000 7 C 1.355312 0.000000 8 C 2.499169 1.444162 0.000000 9 C 3.735927 2.476684 1.352217 0.000000 10 C 4.968377 3.830619 2.469609 1.480654 0.000000 11 C 6.275136 5.027130 3.809740 2.551366 1.520707 12 H 7.110267 5.927452 4.612141 3.469394 2.151477 13 H 6.468710 5.187079 4.113223 2.826751 2.165109 14 H 6.473189 5.185352 4.111444 2.826620 2.165115 15 O 5.194684 4.284538 2.840506 2.373857 1.225416 16 H 4.094046 2.740582 2.125646 1.089181 2.212474 17 H 2.783596 2.191911 1.088159 2.075750 2.615894 18 H 2.098763 1.090460 2.155189 2.690343 4.165453 19 C 1.506809 2.483709 3.860741 4.956169 6.304626 20 H 2.170106 2.608098 4.051075 4.918799 6.360467 21 H 2.163185 3.233825 4.528518 5.656113 6.959387 22 H 2.155830 3.196124 4.496942 5.619999 6.927368 23 H 2.141593 3.339139 4.000148 5.342916 6.274269 24 H 2.162916 2.713003 2.725236 4.022125 4.711465 25 H 2.774400 3.255324 3.385398 4.502896 5.209890 26 H 2.775321 3.807927 4.488737 5.724937 6.666310 27 H 4.262233 4.933394 4.761406 5.912924 6.233802 28 C 5.272876 6.428404 6.969402 8.244772 8.989698 29 H 4.599257 5.774596 6.482405 7.747093 8.630561 30 H 6.147591 7.232921 7.723503 8.945477 9.637442 31 H 5.772396 7.017894 7.632306 8.948896 9.726141 32 H 6.344805 7.161738 7.033027 8.167332 8.369318 33 H 6.703875 7.759129 7.931036 9.181934 9.599000 34 H 7.040587 7.965834 8.029866 9.189943 9.519425 11 12 13 14 15 11 C 0.000000 12 H 1.091591 0.000000 13 H 1.097690 1.788205 0.000000 14 H 1.097684 1.788204 1.763476 0.000000 15 O 2.397170 2.525906 3.117383 3.117442 0.000000 16 H 2.699515 3.763957 2.708785 2.711147 3.316592 17 H 4.118348 4.713379 4.558693 4.557278 2.479020 18 H 5.106425 6.109862 5.129433 5.122435 4.868551 19 C 7.502240 8.410955 7.599833 7.603747 6.646036 20 H 7.394142 8.377474 7.394602 7.405535 6.891271 21 H 8.185367 9.068987 8.204917 8.391364 7.232087 22 H 8.148564 9.034949 8.352678 8.164764 7.207466 23 H 7.729163 8.394278 8.096458 7.980216 6.117174 24 H 6.211889 6.779576 6.659221 6.558990 4.414439 25 H 6.598941 7.181670 6.677834 7.212807 5.009143 26 H 8.052690 8.730532 8.118948 8.537203 6.567845 27 H 7.723415 8.060711 8.084655 8.340939 5.579062 28 C 10.444664 10.984000 10.594458 10.991610 8.628754 29 H 10.046867 10.673740 10.130342 10.548847 8.414418 30 H 11.058992 11.565842 11.141763 11.674675 9.255643 31 H 11.205263 11.754376 11.414352 11.689883 9.355374 32 H 9.835012 10.053580 10.228838 10.484168 7.575722 33 H 11.102797 11.431858 11.478973 11.665177 8.924948 34 H 10.965848 11.247759 11.219137 11.661095 8.829276 16 17 18 19 20 16 H 0.000000 17 H 3.059657 0.000000 18 H 2.498033 3.119679 0.000000 19 C 5.068393 4.278330 2.645957 0.000000 20 H 4.792056 4.703984 2.298840 1.094138 0.000000 21 H 5.805504 4.839663 3.447303 1.098574 1.774648 22 H 5.764132 4.818458 3.391808 1.099151 1.776701 23 H 5.941716 3.707379 4.196548 2.657148 3.712193 24 H 4.830098 2.115319 3.781132 3.454921 4.297630 25 H 5.181906 3.015561 4.128408 3.751293 4.468764 26 H 6.242607 4.296902 4.526207 3.048846 3.923512 27 H 6.828521 3.906522 5.986657 5.278548 6.236603 28 C 8.884765 6.512667 7.213254 5.346791 6.318842 29 H 8.282669 6.183759 6.455381 4.488362 5.397893 30 H 9.579705 7.262080 7.989940 6.214139 7.123974 31 H 9.582491 7.174125 7.789578 5.701120 6.702218 32 H 9.104962 6.139639 8.203584 7.130378 8.163909 33 H 10.032065 7.162392 8.733081 7.147520 8.223271 34 H 10.041530 7.260325 8.924654 7.574302 8.582522 21 22 23 24 25 21 H 0.000000 22 H 1.758171 0.000000 23 H 2.857900 2.535328 0.000000 24 H 3.854531 3.681148 1.755596 0.000000 25 H 3.553130 4.476302 3.060187 2.502812 0.000000 26 H 2.447068 3.612104 2.524678 3.072244 1.756077 27 H 5.155728 5.565357 3.187846 2.620244 2.508069 28 C 4.612932 5.497660 3.974573 4.852355 3.929613 29 H 3.652180 4.720442 3.611683 4.618486 3.540901 30 H 5.394874 6.454948 5.017106 5.759896 4.487181 31 H 5.003663 5.645250 4.204804 5.327445 4.822297 32 H 6.839541 7.243742 4.822178 4.713631 4.566368 33 H 6.728492 7.079425 4.888678 5.387306 5.329921 34 H 7.035101 7.751040 5.610919 5.823833 5.037969 26 27 28 29 30 26 H 0.000000 27 H 3.095105 0.000000 28 C 2.759590 3.493361 0.000000 29 H 2.046118 3.798171 1.092474 0.000000 30 H 3.464037 4.124247 1.098943 1.769985 0.000000 31 H 3.534581 4.127722 1.098945 1.770518 1.758711 32 H 4.672538 2.285049 3.489124 4.341293 3.805141 33 H 4.819862 3.406236 2.808182 3.815746 3.162445 34 H 4.777329 3.405209 2.808161 3.820028 2.624723 31 32 33 34 31 H 0.000000 32 H 3.798289 0.000000 33 H 2.614458 1.775458 0.000000 34 H 3.148603 1.774939 1.759949 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 4.683519 -2.204440 -0.390474 2 6 0 3.925258 -0.997724 0.111021 3 6 0 2.585027 -0.957594 0.048899 4 6 0 1.655323 0.142320 0.484799 5 6 0 0.869402 0.747829 -0.712151 6 6 0 -0.078251 1.850751 -0.296730 7 6 0 -1.394979 1.661165 -0.037587 8 6 0 -2.115767 0.413170 -0.130194 9 6 0 -3.427020 0.259424 0.162156 10 6 0 -4.092199 -1.057768 0.040175 11 6 0 -5.570776 -1.104652 0.392539 12 1 0 -5.949232 -2.120599 0.265282 13 1 0 -5.729685 -0.781021 1.429329 14 1 0 -6.140635 -0.417989 -0.246730 15 8 0 -3.493750 -2.063116 -0.324212 16 1 0 -4.025144 1.106150 0.496248 17 1 0 -1.588479 -0.482320 -0.452923 18 1 0 -1.981017 2.525210 0.277198 19 6 0 0.536329 3.218752 -0.150652 20 1 0 -0.183345 3.956753 0.216175 21 1 0 1.389011 3.201079 0.541797 22 1 0 0.929668 3.572201 -1.114234 23 1 0 1.594118 1.146489 -1.434103 24 1 0 0.335156 -0.058956 -1.224263 25 1 0 0.923798 -0.259411 1.200069 26 1 0 2.194066 0.938029 1.009379 27 1 0 2.079861 -1.823715 -0.383245 28 6 0 4.800669 0.098843 0.667730 29 1 0 4.239938 0.968597 1.017885 30 1 0 5.400255 -0.274213 1.509752 31 1 0 5.516377 0.444157 -0.091349 32 1 0 4.012873 -2.974320 -0.784522 33 1 0 5.388357 -1.926261 -1.186849 34 1 0 5.284854 -2.655379 0.411617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0062594 0.2328059 0.1945560 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 811.4767889366 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.65D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.620569023 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 250 NBasis= 250 NAE= 53 NBE= 53 NFC= 0 NFV= 0 NROrb= 250 NOA= 53 NOB= 53 NVA= 197 NVB= 197 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 34 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.48D-13 3.33D-08 XBig12= 6.64D+01 3.15D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.48D-13 3.33D-08 XBig12= 2.27D-01 3.13D-01. 3 vectors produced by pass 2 Test12= 3.48D-13 3.33D-08 XBig12= 9.60D-04 1.11D-02. 3 vectors produced by pass 3 Test12= 3.48D-13 3.33D-08 XBig12= 2.17D-06 5.99D-04. 3 vectors produced by pass 4 Test12= 3.48D-13 3.33D-08 XBig12= 7.76D-09 2.29D-05. 3 vectors produced by pass 5 Test12= 3.48D-13 3.33D-08 XBig12= 1.08D-11 7.89D-07. 2 vectors produced by pass 6 Test12= 3.48D-13 3.33D-08 XBig12= 2.94D-14 8.01D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 163.4456 Anisotropy = 40.1187 XX= 160.9890 YX= -13.6047 ZX= -5.0243 XY= -8.4948 YY= 178.9289 ZY= 15.4487 XZ= -2.5613 YZ= 15.0374 ZZ= 150.4190 Eigenvalues: 143.7436 156.4018 190.1914 2 C Isotropic = 62.7557 Anisotropy = 146.3121 XX= 62.0658 YX= 7.9779 ZX= -2.6148 XY= -0.4610 YY= -0.5621 ZY= -73.7360 XZ= -5.1050 YZ= -72.4608 ZZ= 126.7635 Eigenvalues: -33.8686 61.8387 160.2971 3 C Isotropic = 68.8479 Anisotropy = 106.7391 XX= 84.9460 YX= -14.0170 ZX= -4.1314 XY= -11.7239 YY= 9.9422 ZY= -61.5560 XZ= -9.2457 YZ= -59.8764 ZZ= 111.6556 Eigenvalues: -20.3961 86.9326 140.0073 4 C Isotropic = 158.2229 Anisotropy = 20.7256 XX= 154.8490 YX= -17.0605 ZX= -6.3946 XY= -13.5959 YY= 156.1794 ZY= -4.3497 XZ= 1.5572 YZ= -8.3723 ZZ= 163.6403 Eigenvalues: 138.6440 163.9846 172.0400 5 C Isotropic = 154.6722 Anisotropy = 25.5615 XX= 150.3909 YX= -20.8125 ZX= -4.8282 XY= -16.3506 YY= 155.4086 ZY= 1.5400 XZ= 3.4739 YZ= -5.1727 ZZ= 158.2172 Eigenvalues: 134.0293 158.2742 171.7132 6 C Isotropic = 41.1096 Anisotropy = 176.6088 XX= 28.9018 YX= -10.7539 ZX= 28.7680 XY= -6.0351 YY= -48.8368 ZY= -42.5561 XZ= 27.3926 YZ= -42.6176 ZZ= 143.2637 Eigenvalues: -57.9239 22.4038 158.8488 7 C Isotropic = 69.2299 Anisotropy = 103.6132 XX= 79.7673 YX= 25.8347 ZX= 19.5422 XY= 22.2216 YY= 0.3061 ZY= -33.3450 XZ= 18.7189 YZ= -30.0481 ZZ= 127.6165 Eigenvalues: -15.3548 84.7392 138.3054 8 C Isotropic = 58.9731 Anisotropy = 172.6414 XX= 44.8513 YX= 2.5047 ZX= 32.3896 XY= 13.6947 YY= -23.8976 ZY= -45.9785 XZ= 34.9889 YZ= -44.0347 ZZ= 155.9657 Eigenvalues: -37.6688 40.5208 174.0674 9 C Isotropic = 71.2649 Anisotropy = 103.7707 XX= 85.1659 YX= 8.2696 ZX= 16.1271 XY= 15.5078 YY= 0.4348 ZY= -34.2859 XZ= 16.8199 YZ= -36.3364 ZZ= 128.1939 Eigenvalues: -11.2385 84.5878 140.4453 10 C Isotropic = 5.4785 Anisotropy = 158.9283 XX= -45.9960 YX= -28.8227 ZX= 32.5507 XY= -25.0021 YY= -35.3723 ZY= -25.6333 XZ= 33.4471 YZ= -24.8631 ZZ= 97.8038 Eigenvalues: -68.7688 -26.2265 111.4307 11 C Isotropic = 159.5702 Anisotropy = 48.4016 XX= 186.6814 YX= 17.6150 ZX= -7.5076 XY= 6.7701 YY= 149.8467 ZY= 0.4022 XZ= -9.8778 YZ= -2.2211 ZZ= 142.1825 Eigenvalues: 140.2592 146.6135 191.8379 12 H Isotropic = 30.5559 Anisotropy = 6.0092 XX= 31.0705 YX= 4.5722 ZX= 0.2060 XY= 0.3449 YY= 32.8121 ZY= 1.0529 XZ= -0.7285 YZ= 0.0264 ZZ= 27.7850 Eigenvalues: 27.6128 29.4928 34.5620 13 H Isotropic = 30.1543 Anisotropy = 4.2528 XX= 29.6328 YX= 0.1895 ZX= -1.9881 XY= 1.6217 YY= 29.0163 ZY= 0.5370 XZ= -1.8470 YZ= 1.5924 ZZ= 31.8137 Eigenvalues: 27.4092 30.0641 32.9895 14 H Isotropic = 30.1496 Anisotropy = 4.3896 XX= 31.6384 YX= -1.5262 ZX= 1.6324 XY= 0.1498 YY= 30.2311 ZY= -1.2345 XZ= 2.1297 YZ= -1.4900 ZZ= 28.5793 Eigenvalues: 27.3487 30.0241 33.0760 15 O Isotropic = -243.6980 Anisotropy = 915.5782 XX= -365.0576 YX= 112.6814 ZX= 203.8004 XY= 150.6893 YY= -628.1200 ZY= -252.2544 XZ= 212.3998 YZ= -242.6945 ZZ= 262.0835 Eigenvalues: -776.1002 -321.6814 366.6874 16 H Isotropic = 26.4870 Anisotropy = 8.4227 XX= 30.8367 YX= 2.8083 ZX= -0.7015 XY= 3.2550 YY= 23.9479 ZY= -1.0167 XZ= -0.5304 YZ= -1.0729 ZZ= 24.6766 Eigenvalues: 22.5231 24.8358 32.1022 17 H Isotropic = 24.5647 Anisotropy = 9.6612 XX= 29.8746 YX= 3.1737 ZX= -0.5610 XY= 2.9026 YY= 22.3948 ZY= -0.3702 XZ= -0.7270 YZ= -0.2353 ZZ= 21.4246 Eigenvalues: 21.2692 21.4193 31.0055 18 H Isotropic = 26.3474 Anisotropy = 7.1973 XX= 30.0881 YX= 2.0944 ZX= -0.8140 XY= 2.5784 YY= 25.5777 ZY= -0.2754 XZ= -0.6001 YZ= -0.0410 ZZ= 23.3763 Eigenvalues: 23.2978 24.5988 31.1456 19 C Isotropic = 163.4840 Anisotropy = 36.6263 XX= 157.1982 YX= 11.0138 ZX= -4.2437 XY= 7.2870 YY= 184.6670 ZY= 5.8758 XZ= -6.8188 YZ= 6.2402 ZZ= 148.5867 Eigenvalues: 143.5978 158.9526 187.9015 20 H Isotropic = 30.5808 Anisotropy = 7.0089 XX= 30.8716 YX= -0.6994 ZX= -1.0983 XY= -3.1410 YY= 33.5417 ZY= 2.1474 XZ= -1.7470 YZ= 1.7021 ZZ= 27.3289 Eigenvalues: 26.5849 29.9041 35.2533 21 H Isotropic = 30.0054 Anisotropy = 5.5843 XX= 31.1917 YX= -0.2470 ZX= 3.0717 XY= 0.9176 YY= 30.9166 ZY= 1.5571 XZ= 3.6696 YZ= 1.4050 ZZ= 27.9081 Eigenvalues: 25.5768 30.7112 33.7283 22 H Isotropic = 30.3180 Anisotropy = 7.1045 XX= 28.5644 YX= 0.4771 ZX= -2.3576 XY= 1.5921 YY= 31.6213 ZY= -3.0336 XZ= -2.2197 YZ= -2.9805 ZZ= 30.7684 Eigenvalues: 26.9428 28.9569 35.0544 23 H Isotropic = 30.4726 Anisotropy = 4.2403 XX= 29.6793 YX= 0.0349 ZX= -1.4635 XY= -1.3388 YY= 30.3451 ZY= -1.2624 XZ= -2.8070 YZ= -2.2156 ZZ= 31.3934 Eigenvalues: 27.3973 30.7210 33.2995 24 H Isotropic = 29.3257 Anisotropy = 5.1177 XX= 31.2210 YX= -0.2026 ZX= 1.1217 XY= 1.3447 YY= 29.3489 ZY= 1.9810 XZ= 1.9332 YZ= 3.8065 ZZ= 27.4073 Eigenvalues: 25.1827 30.0569 32.7376 25 H Isotropic = 30.3277 Anisotropy = 5.7767 XX= 31.8589 YX= -0.1184 ZX= -2.0089 XY= -0.2165 YY= 28.5396 ZY= -2.2530 XZ= -2.7440 YZ= -3.1994 ZZ= 30.5848 Eigenvalues: 26.2140 30.5904 34.1789 26 H Isotropic = 29.7955 Anisotropy = 5.7713 XX= 32.1089 YX= -1.9583 ZX= 2.0517 XY= -0.3212 YY= 29.7073 ZY= 1.4584 XZ= 4.0198 YZ= 2.1524 ZZ= 27.5703 Eigenvalues: 25.0740 30.6694 33.6430 27 H Isotropic = 26.6912 Anisotropy = 6.9747 XX= 30.1921 YX= -1.8542 ZX= -0.3178 XY= -2.6779 YY= 26.8184 ZY= 0.2604 XZ= -0.1860 YZ= 0.0702 ZZ= 23.0632 Eigenvalues: 23.0520 25.6807 31.3410 28 C Isotropic = 172.3115 Anisotropy = 23.1992 XX= 164.7897 YX= 13.2232 ZX= 6.4444 XY= 7.3986 YY= 179.6609 ZY= 4.7843 XZ= 3.1815 YZ= 5.0244 ZZ= 172.4840 Eigenvalues: 159.1526 170.0043 187.7777 29 H Isotropic = 30.2067 Anisotropy = 6.0156 XX= 32.1571 YX= -0.2334 ZX= 0.8216 XY= -2.8893 YY= 32.1029 ZY= 2.8963 XZ= -0.0803 YZ= 3.0512 ZZ= 26.3601 Eigenvalues: 24.9682 31.4347 34.2171 30 H Isotropic = 30.8162 Anisotropy = 8.2104 XX= 30.9500 YX= -1.0688 ZX= 3.8903 XY= -0.6427 YY= 28.9746 ZY= -0.0625 XZ= 4.9439 YZ= -0.3144 ZZ= 32.5241 Eigenvalues: 27.0938 29.0651 36.2898 31 H Isotropic = 30.8120 Anisotropy = 7.5224 XX= 32.1921 YX= 2.0740 ZX= -2.9819 XY= 3.1460 YY= 30.5997 ZY= -1.3326 XZ= -3.1614 YZ= -1.1926 ZZ= 29.6443 Eigenvalues: 27.5074 29.1017 35.8270 32 H Isotropic = 30.6038 Anisotropy = 6.3918 XX= 30.5626 YX= -0.3240 ZX= 0.1875 XY= 2.2256 YY= 33.2796 ZY= 2.9689 XZ= 1.4025 YZ= 2.7728 ZZ= 27.9690 Eigenvalues: 26.6811 30.2652 34.8650 33 H Isotropic = 30.5036 Anisotropy = 7.0955 XX= 31.3156 YX= -0.0498 ZX= -3.5784 XY= -0.8910 YY= 29.0436 ZY= 1.1867 XZ= -4.0202 YZ= 1.0279 ZZ= 31.1515 Eigenvalues: 27.2985 28.9783 35.2339 34 H Isotropic = 30.4916 Anisotropy = 7.4557 XX= 30.4143 YX= -2.6034 ZX= 2.6062 XY= -3.4756 YY= 31.7885 ZY= -1.6305 XZ= 2.3350 YZ= -1.4543 ZZ= 29.2719 Eigenvalues: 27.1232 28.8895 35.4621 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11865 -10.26156 -10.21033 -10.20119 -10.19188 Alpha occ. eigenvalues -- -10.19114 -10.19058 -10.18994 -10.18982 -10.18442 Alpha occ. eigenvalues -- -10.18107 -10.17996 -10.17778 -10.17612 -1.01678 Alpha occ. eigenvalues -- -0.83514 -0.81028 -0.78578 -0.75243 -0.73528 Alpha occ. eigenvalues -- -0.69161 -0.69074 -0.67825 -0.61784 -0.59900 Alpha occ. eigenvalues -- -0.53389 -0.52179 -0.50994 -0.47703 -0.47106 Alpha occ. eigenvalues -- -0.45622 -0.44150 -0.43713 -0.43066 -0.42979 Alpha occ. eigenvalues -- -0.42118 -0.41409 -0.40083 -0.38782 -0.38367 Alpha occ. eigenvalues -- -0.37709 -0.37547 -0.37248 -0.36757 -0.36301 Alpha occ. eigenvalues -- -0.35234 -0.34168 -0.34016 -0.32071 -0.30810 Alpha occ. eigenvalues -- -0.23501 -0.23463 -0.22088 Alpha virt. eigenvalues -- -0.06041 0.02702 0.03703 0.07935 0.09460 Alpha virt. eigenvalues -- 0.10022 0.10546 0.11414 0.11914 0.13007 Alpha virt. eigenvalues -- 0.14229 0.14954 0.15788 0.16195 0.16514 Alpha virt. eigenvalues -- 0.16791 0.17446 0.17958 0.18460 0.18879 Alpha virt. eigenvalues -- 0.19280 0.20744 0.21414 0.22988 0.23409 Alpha virt. eigenvalues -- 0.24345 0.24718 0.25523 0.26343 0.28197 Alpha virt. eigenvalues -- 0.32223 0.33724 0.33978 0.37053 0.40245 Alpha virt. eigenvalues -- 0.44906 0.46291 0.49202 0.49756 0.51107 Alpha virt. eigenvalues -- 0.51966 0.53095 0.53778 0.54303 0.55503 Alpha virt. eigenvalues -- 0.56015 0.56507 0.57435 0.58663 0.59665 Alpha virt. eigenvalues -- 0.60661 0.61305 0.63105 0.63916 0.64805 Alpha virt. eigenvalues -- 0.65962 0.66302 0.68492 0.69946 0.70459 Alpha virt. eigenvalues -- 0.71768 0.73076 0.73356 0.73896 0.74653 Alpha virt. eigenvalues -- 0.74956 0.77558 0.78350 0.80534 0.81930 Alpha virt. eigenvalues -- 0.83095 0.83236 0.83783 0.84737 0.86624 Alpha virt. eigenvalues -- 0.87149 0.87923 0.89151 0.89370 0.89883 Alpha virt. eigenvalues -- 0.90446 0.90552 0.91887 0.92123 0.92781 Alpha virt. eigenvalues -- 0.94614 0.94943 0.95583 0.96145 0.97585 Alpha virt. eigenvalues -- 0.97931 0.99326 1.01395 1.02943 1.03426 Alpha virt. eigenvalues -- 1.03544 1.09667 1.12157 1.15996 1.17781 Alpha virt. eigenvalues -- 1.18727 1.20574 1.22333 1.29310 1.30314 Alpha virt. eigenvalues -- 1.32916 1.33573 1.35645 1.36116 1.39895 Alpha virt. eigenvalues -- 1.40670 1.43338 1.43916 1.44748 1.45321 Alpha virt. eigenvalues -- 1.48430 1.52356 1.53839 1.60182 1.64625 Alpha virt. eigenvalues -- 1.67289 1.71068 1.73593 1.75149 1.79791 Alpha virt. eigenvalues -- 1.81194 1.81820 1.83199 1.84815 1.85363 Alpha virt. eigenvalues -- 1.85648 1.88189 1.89327 1.90574 1.91277 Alpha virt. eigenvalues -- 1.92242 1.92785 1.96348 1.96742 1.98695 Alpha virt. eigenvalues -- 2.00322 2.03295 2.05272 2.06390 2.06891 Alpha virt. eigenvalues -- 2.08838 2.12018 2.13584 2.17150 2.17385 Alpha virt. eigenvalues -- 2.20421 2.21843 2.22439 2.27012 2.28018 Alpha virt. eigenvalues -- 2.28551 2.29663 2.34080 2.36014 2.37861 Alpha virt. eigenvalues -- 2.38968 2.39751 2.41420 2.42713 2.44677 Alpha virt. eigenvalues -- 2.48008 2.48849 2.50949 2.51902 2.59980 Alpha virt. eigenvalues -- 2.62010 2.64619 2.67550 2.70087 2.75146 Alpha virt. eigenvalues -- 2.79405 2.86583 2.89786 2.95371 2.98442 Alpha virt. eigenvalues -- 3.05268 3.12570 3.16356 3.96902 4.09109 Alpha virt. eigenvalues -- 4.10678 4.15100 4.20909 4.21884 4.24122 Alpha virt. eigenvalues -- 4.28496 4.31156 4.34854 4.48600 4.50892 Alpha virt. eigenvalues -- 4.56529 4.60041 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.176370 0.364120 -0.025504 0.006998 -0.000084 0.000002 2 C 0.364120 4.590123 0.720661 -0.023155 -0.001780 -0.000019 3 C -0.025504 0.720661 4.931036 0.355904 -0.043988 0.004152 4 C 0.006998 -0.023155 0.355904 5.089478 0.346839 -0.036370 5 C -0.000084 -0.001780 -0.043988 0.346839 5.161813 0.368322 6 C 0.000002 -0.000019 0.004152 -0.036370 0.368322 4.709691 7 C -0.000000 -0.000001 0.000061 -0.003322 -0.049260 0.635890 8 C 0.000000 -0.000000 -0.000045 -0.000262 -0.015341 -0.019949 9 C 0.000000 0.000000 -0.000000 -0.000011 0.000767 0.003326 10 C -0.000000 0.000000 0.000000 0.000001 0.000002 -0.000227 11 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 12 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 15 O -0.000000 0.000000 0.000000 -0.000000 0.000008 -0.000020 16 H 0.000000 0.000000 0.000000 -0.000001 0.000006 0.000272 17 H -0.000000 0.000001 0.000039 -0.000226 0.002885 -0.008111 18 H 0.000000 0.000000 0.000003 -0.000091 0.006524 -0.039630 19 C 0.000000 0.000004 0.000016 -0.002779 -0.076380 0.360961 20 H 0.000000 -0.000000 0.000001 -0.000013 0.004670 -0.030744 21 H -0.000000 0.000006 -0.000120 0.001474 0.000184 -0.033577 22 H 0.000000 -0.000001 0.000005 -0.000109 -0.002852 -0.027972 23 H -0.000055 0.001122 0.001519 -0.040706 0.360057 -0.034132 24 H -0.000001 0.000156 -0.002411 -0.037704 0.359670 -0.024432 25 H -0.000186 -0.000058 -0.029976 0.367028 -0.044950 -0.002523 26 H 0.000047 -0.006183 -0.036312 0.363967 -0.038890 -0.002546 27 H -0.017224 -0.031791 0.350708 -0.063734 -0.002086 -0.000002 28 C -0.088819 0.379393 -0.048569 -0.021121 0.000357 -0.000005 29 H 0.005235 -0.024051 -0.006667 0.002408 -0.000133 -0.000004 30 H -0.002213 -0.032297 0.000346 0.000290 -0.000024 0.000001 31 H -0.001964 -0.031527 -0.000444 0.000688 0.000048 -0.000002 32 H 0.363892 -0.028900 -0.004961 0.000002 -0.000004 0.000000 33 H 0.363100 -0.032604 -0.001425 -0.000121 0.000016 -0.000000 34 H 0.362839 -0.032355 -0.001435 -0.000218 -0.000004 0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 2 C -0.000001 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 C 0.000061 -0.000045 -0.000000 0.000000 0.000000 -0.000000 4 C -0.003322 -0.000262 -0.000011 0.000001 -0.000000 -0.000000 5 C -0.049260 -0.015341 0.000767 0.000002 0.000000 -0.000000 6 C 0.635890 -0.019949 0.003326 -0.000227 0.000000 -0.000000 7 C 4.970201 0.382294 -0.021104 0.004519 -0.000113 0.000001 8 C 0.382294 4.918918 0.542923 -0.000301 0.008973 -0.000176 9 C -0.021104 0.542923 5.318711 0.302009 -0.132570 0.005831 10 C 0.004519 -0.000301 0.302009 4.449712 0.325541 -0.018977 11 C -0.000113 0.008973 -0.132570 0.325541 5.371167 0.347721 12 H 0.000001 -0.000176 0.005831 -0.018977 0.347721 0.527386 13 H -0.000001 -0.000326 0.004113 -0.021730 0.350358 -0.021833 14 H -0.000001 -0.000340 0.004141 -0.021771 0.350459 -0.021816 15 O 0.000961 0.000869 -0.102414 0.592348 -0.085657 0.006760 16 H -0.005888 -0.054863 0.350570 -0.036348 0.000288 -0.000051 17 H -0.044765 0.356199 -0.061243 -0.006742 0.001139 -0.000014 18 H 0.353440 -0.056403 -0.005352 0.000137 0.000005 0.000000 19 C -0.027948 0.006669 -0.000221 0.000001 -0.000000 0.000000 20 H -0.004586 0.000064 0.000001 0.000000 -0.000000 0.000000 21 H -0.001036 -0.000158 0.000005 -0.000000 0.000000 -0.000000 22 H -0.000970 -0.000161 0.000005 -0.000000 0.000000 -0.000000 23 H 0.004085 0.000173 -0.000010 -0.000000 0.000000 0.000000 24 H -0.011997 0.004964 0.000331 -0.000026 -0.000000 0.000000 25 H 0.002972 0.000945 -0.000060 -0.000002 -0.000000 0.000000 26 H -0.000067 0.000020 0.000001 -0.000000 -0.000000 0.000000 27 H 0.000010 -0.000015 -0.000000 0.000000 0.000000 -0.000000 28 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 29 H -0.000001 -0.000000 0.000000 0.000000 0.000000 -0.000000 30 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 32 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C -0.000000 -0.000000 0.000000 0.000000 0.000001 0.000000 3 C -0.000000 -0.000000 0.000000 0.000000 0.000039 0.000003 4 C -0.000000 0.000000 -0.000000 -0.000001 -0.000226 -0.000091 5 C -0.000000 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-0.000120 0.000005 0.001519 -0.002411 4 C -0.002779 -0.000013 0.001474 -0.000109 -0.040706 -0.037704 5 C -0.076380 0.004670 0.000184 -0.002852 0.360057 0.359670 6 C 0.360961 -0.030744 -0.033577 -0.027972 -0.034132 -0.024432 7 C -0.027948 -0.004586 -0.001036 -0.000970 0.004085 -0.011997 8 C 0.006669 0.000064 -0.000158 -0.000161 0.000173 0.004964 9 C -0.000221 0.000001 0.000005 0.000005 -0.000010 0.000331 10 C 0.000001 0.000000 -0.000000 -0.000000 -0.000000 -0.000026 11 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 12 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 14 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 15 O -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000049 16 H -0.000010 0.000001 0.000000 0.000000 0.000000 0.000003 17 H 0.000054 0.000003 -0.000003 0.000002 -0.000028 0.004591 18 H -0.014009 0.007994 0.000129 0.000255 -0.000161 -0.000053 19 C 5.183372 0.365467 0.363266 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-0.017224 -0.088819 0.005235 -0.002213 2 C -0.000058 -0.006183 -0.031791 0.379393 -0.024051 -0.032297 3 C -0.029976 -0.036312 0.350708 -0.048569 -0.006667 0.000346 4 C 0.367028 0.363967 -0.063734 -0.021121 0.002408 0.000290 5 C -0.044950 -0.038890 -0.002086 0.000357 -0.000133 -0.000024 6 C -0.002523 -0.002546 -0.000002 -0.000005 -0.000004 0.000001 7 C 0.002972 -0.000067 0.000010 0.000000 -0.000001 0.000000 8 C 0.000945 0.000020 -0.000015 -0.000000 -0.000000 0.000000 9 C -0.000060 0.000001 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000002 -0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 12 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 15 O -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000001 -0.000000 0.000000 -0.000000 -0.000000 0.000000 17 H 0.000456 -0.000004 0.000034 0.000000 -0.000000 -0.000000 18 H -0.000037 -0.000007 -0.000000 -0.000000 0.000000 0.000000 19 C -0.000116 0.001978 -0.000001 -0.000007 -0.000008 0.000000 20 H -0.000002 -0.000123 0.000000 0.000000 0.000000 0.000000 21 H -0.000031 0.003089 0.000000 -0.000012 0.000100 -0.000000 22 H 0.000017 0.000045 0.000001 -0.000000 0.000000 0.000000 23 H 0.006050 -0.004786 -0.000130 0.000225 0.000000 0.000005 24 H -0.005359 0.005448 0.004229 0.000001 0.000003 0.000000 25 H 0.588756 -0.035230 -0.002289 0.000450 -0.000165 0.000045 26 H -0.035230 0.593456 0.005282 0.002693 0.007957 -0.000200 27 H -0.002289 0.005282 0.622280 0.007803 -0.000040 -0.000172 28 C 0.000450 0.002693 0.007803 5.189019 0.359587 0.364865 29 H -0.000165 0.007957 -0.000040 0.359587 0.561976 -0.028272 30 H 0.000045 -0.000200 -0.000172 0.364865 -0.028272 0.576451 31 H -0.000023 -0.000195 -0.000184 0.363834 -0.028450 -0.037210 32 H -0.000010 0.000014 0.008807 0.005182 -0.000185 -0.000042 33 H -0.000004 0.000000 0.000256 -0.001104 -0.000051 -0.000875 34 H 0.000019 -0.000000 0.000286 -0.000828 -0.000034 0.004766 31 32 33 34 1 C -0.001964 0.363892 0.363100 0.362839 2 C -0.031527 -0.028900 -0.032604 -0.032355 3 C -0.000444 -0.004961 -0.001425 -0.001435 4 C 0.000688 0.000002 -0.000121 -0.000218 5 C 0.000048 -0.000004 0.000016 -0.000004 6 C -0.000002 0.000000 -0.000000 0.000000 7 C 0.000000 0.000000 0.000000 -0.000000 8 C 0.000000 -0.000000 -0.000000 -0.000000 9 C 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 0.000000 0.000000 11 C -0.000000 0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 -0.000000 13 H -0.000000 -0.000000 -0.000000 0.000000 14 H 0.000000 -0.000000 0.000000 -0.000000 15 O -0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 -0.000000 -0.000000 17 H -0.000000 0.000000 -0.000000 0.000000 18 H -0.000000 0.000000 -0.000000 0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000000 -0.000000 0.000000 21 H 0.000000 -0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 23 H -0.000049 -0.000001 -0.000007 0.000002 24 H 0.000000 0.000003 -0.000000 0.000000 25 H -0.000023 -0.000010 -0.000004 0.000019 26 H -0.000195 0.000014 0.000000 -0.000000 27 H -0.000184 0.008807 0.000256 0.000286 28 C 0.363834 0.005182 -0.001104 -0.000828 29 H -0.028450 -0.000185 -0.000051 -0.000034 30 H -0.037210 -0.000042 -0.000875 0.004766 31 H 0.579167 -0.000029 0.004771 -0.000876 32 H -0.000029 0.556658 -0.027369 -0.027384 33 H 0.004771 -0.027369 0.585041 -0.038847 34 H -0.000876 -0.027384 -0.038847 0.583562 Mulliken charges: 1 1 C -0.506551 2 C 0.189139 3 C -0.162592 4 C -0.305131 5 C -0.336392 6 C 0.177650 7 C -0.183372 8 C -0.074670 9 C -0.209747 10 C 0.431852 11 C -0.537312 12 H 0.175167 13 H 0.164934 14 H 0.165104 15 O -0.470537 16 H 0.120885 17 H 0.163171 18 H 0.119715 19 C -0.519548 20 H 0.158844 21 H 0.161829 22 H 0.162988 23 H 0.146065 24 H 0.156817 25 H 0.154280 26 H 0.140547 27 H 0.117974 28 C -0.512946 29 H 0.150794 30 H 0.154536 31 H 0.152444 32 H 0.154329 33 H 0.149224 34 H 0.150509 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052490 2 C 0.189139 3 C -0.044618 4 C -0.010303 5 C -0.033511 6 C 0.177650 7 C -0.063656 8 C 0.088502 9 C -0.088861 10 C 0.431852 11 C -0.032106 15 O -0.470537 19 C -0.035888 28 C -0.055172 Electronic spatial extent (au): = 5584.5567 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2999 Y= 3.0930 Z= 0.6226 Tot= 3.4123 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.4716 YY= -88.8964 ZZ= -87.7764 XY= -6.8227 XZ= -3.4640 YZ= -0.5655 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9098 YY= -4.5149 ZZ= -3.3949 XY= -6.8227 XZ= -3.4640 YZ= -0.5655 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.5066 YYY= 16.6124 ZZZ= -0.8813 XYY= 16.5068 XXY= 14.2700 XXZ= 14.8084 XZZ= -3.2520 YZZ= -3.0044 YYZ= 2.3775 XYZ= 3.8129 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5496.1206 YYYY= -1386.8779 ZZZZ= -214.7226 XXXY= -28.6216 XXXZ= -38.3357 YYYX= -25.9125 YYYZ= 0.6686 ZZZX= -0.3449 ZZZY= 0.3170 XXYY= -1269.6922 XXZZ= -1025.8325 YYZZ= -268.4940 XXYZ= -17.2839 YYXZ= -18.0599 ZZXY= 15.4150 N-N= 8.114767889366D+02 E-N=-2.973173706990D+03 KE= 5.768928279568D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-31G(d)\C13H20O1\ZDANOVSKAIA\23-Aug-20 20\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\c-t pseudoionone C13H20 O\\0,1\C\C,1,1.510834367\C,2,1.342269978,1,120.6396339\C,3,1.504715636 ,2,128.7092496,1,-179.6931346,0\C,4,1.554671113,3,111.9630175,2,116.07 84181,0\C,5,1.512302137,4,112.9129495,3,179.6622346,0\C,6,1.355311983, 5,124.0071249,4,-95.38717774,0\C,7,1.444161666,6,126.4070211,5,-1.0949 1688,0\C,8,1.352216989,7,124.6370576,6,178.6649803,0\C,9,1.480654325,8 ,121.2633793,7,179.9789045,0\C,10,1.52070656,9,116.4321975,8,-179.8050 983,0\H,11,1.091591313,10,109.8024075,9,179.9907746,0\H,11,1.097689664 ,10,110.5192403,9,-59.06758285,0\H,11,1.097684021,10,110.5200092,9,59. 0482193,0\O,10,1.225415722,9,122.3400162,8,0.19044146,0\H,9,1.08918074 9,8,120.6932542,7,-0.06516742,0\H,8,1.088158528,7,119.2305363,6,-1.148 45709,0\H,7,1.090460405,6,117.8059942,5,178.6151304,0\C,6,1.506809243, 5,115.6685477,4,83.36865811,0\H,19,1.094138104,6,112.1228558,5,-176.12 79851,0\H,19,1.098573869,6,111.2892802,5,-54.95520346,0\H,19,1.0991505 97,6,110.6656132,5,62.95807126,0\H,5,1.097887866,4,108.3008375,3,-59.2 3837294,0\H,5,1.094796568,4,108.6514302,3,55.9279457,0\H,4,1.099148668 ,3,109.424059,2,-124.3757832,0\H,4,1.094797246,3,111.4717964,2,-7.0357 5174,0\H,3,1.091836394,2,117.1662648,1,-0.49953634,0\C,2,1.509545798,1 ,114.3030801,3,179.7256433,0\H,28,1.092474164,2,113.5081431,1,179.4604 844,0\H,28,1.098942764,2,110.6329471,1,-59.28382294,0\H,28,1.098945234 ,2,110.5608752,1,58.19672409,0\H,1,1.094419982,2,111.9517097,3,0.25258 588,0\H,1,1.099269441,2,111.1095569,3,121.1813755,0\H,1,1.099226881,2, 111.1005528,3,-120.6147001,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-5 82.620569\RMSD=4.774e-09\Dipole=-1.0362233,-0.306699,0.796556\Quadrupo le=-1.4657509,-2.2979091,3.76366,0.4297879,6.8736608,0.6496568\PG=C01 [X(C13H20O1)]\\@ The archive entry for this job was punched. There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 8 minutes 57.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 52.4 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 23 17:19:05 2020.