Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513803/Gau-12858.inp" -scrdir="/scratch/webmo-13362/513803/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 12859. 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-c 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 1.51085 B2 1.34231 B3 1.50471 B4 1.55448 B5 1.51308 B6 1.35678 B7 1.44587 B8 1.359 B9 1.47866 B10 1.52372 B11 1.09156 B12 1.09759 B13 1.09758 B14 1.22698 B15 1.0884 B16 1.08926 B17 1.08456 B18 1.50706 B19 1.09355 B20 1.09886 B21 1.09939 B22 1.09778 B23 1.09545 B24 1.09935 B25 1.09463 B26 1.09219 B27 1.50948 B28 1.09235 B29 1.09892 B30 1.09889 B31 1.09454 B32 1.09924 B33 1.09921 A1 120.66187 A2 128.75062 A3 112.07663 A4 112.89054 A5 124.75162 A6 125.2143 A7 127.38491 A8 126.99138 A9 115.4294 A10 109.60831 A11 110.62817 A12 110.63677 A13 124.12443 A14 117.60901 A15 116.78236 A16 119.03781 A17 115.36076 A18 111.94683 A19 111.30973 A20 110.66075 A21 108.26416 A22 108.67487 A23 109.51257 A24 111.46912 A25 117.07125 A26 114.30636 A27 113.49306 A28 110.62632 A29 110.55648 A30 111.96834 A31 111.10676 A32 111.10943 D1 -179.60949 D2 116.51459 D3 -179.91772 D4 -94.0866 D5 -1.26048 D6 178.35158 D7 -0.1764 D8 179.69756 D9 179.94957 D10 -59.21104 D11 59.0894 D12 -0.25653 D13 179.77454 D14 -1.52136 D15 178.41911 D16 84.54106 D17 -175.72803 D18 -54.51866 D19 63.36652 D20 -58.88407 D21 56.04141 D22 -123.78665 D23 -6.55675 D24 -0.51404 D25 179.74282 D26 179.31306 D27 -59.43478 D28 58.05133 D29 0.18763 D30 121.10776 D31 -120.69796 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 1.510846 3 6 0 1.154642 0.000000 2.195383 4 6 0 1.366379 -0.007998 3.685100 5 6 0 2.089749 -1.297327 4.165489 6 6 0 2.310438 -1.325462 5.662124 7 6 0 3.441775 -0.909584 6.285011 8 6 0 4.620382 -0.400127 5.620262 9 6 0 5.762107 0.055940 6.199348 10 6 0 6.054741 0.137009 7.646489 11 6 0 7.429240 0.687504 8.006236 12 1 0 7.543647 0.706477 9.091621 13 1 0 8.221196 0.068628 7.565207 14 1 0 7.556475 1.701761 7.606506 15 8 0 5.272300 -0.205861 8.527236 16 1 0 6.557599 0.402070 5.542086 17 1 0 4.597206 -0.374076 4.531563 18 1 0 3.490740 -0.947113 7.367817 19 6 0 1.148317 -1.832841 6.476541 20 1 0 1.339116 -1.759476 7.550814 21 1 0 0.229336 -1.273514 6.252638 22 1 0 0.934861 -2.883901 6.234950 23 1 0 1.480439 -2.162649 3.873806 24 1 0 3.035592 -1.392394 3.621103 25 1 0 1.985557 0.853697 3.972614 26 1 0 0.420409 0.101872 4.224809 27 1 0 2.078144 -0.008725 1.612337 28 6 0 -1.375661 0.006175 2.132171 29 1 0 -1.360240 -0.005905 3.224344 30 1 0 -1.939760 0.894288 1.814874 31 1 0 -1.955337 -0.864297 1.794793 32 1 0 1.015057 -0.003324 -0.409460 33 1 0 -0.529819 -0.878022 -0.395843 34 1 0 -0.523502 0.881749 -0.395880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510846 0.000000 3 C 2.480505 1.342307 0.000000 4 C 3.930269 2.567963 1.504710 0.000000 5 C 4.837500 3.619010 2.537479 1.554479 0.000000 6 C 6.257365 4.932351 3.887288 2.556478 1.513080 7 C 7.223193 5.955317 4.773193 3.446688 2.543755 8 C 7.286658 6.196397 4.888891 3.806200 3.053758 9 C 8.463860 7.428799 6.104392 5.064381 4.410683 10 C 9.754355 8.621181 7.331050 6.139574 5.467709 11 C 10.943769 9.892237 8.579583 7.477581 6.870302 12 H 11.834834 10.717923 9.427438 8.240120 7.617546 13 H 11.172517 10.210194 8.875579 7.877158 7.142728 14 H 10.856115 9.856641 8.553345 7.524493 7.121813 15 O 10.027626 8.778909 7.555782 6.224279 5.508608 16 H 8.595259 7.708091 6.368205 5.528592 4.974400 17 H 6.466011 5.513526 4.177190 3.359875 2.696988 18 H 8.207741 6.883778 5.753994 4.353993 3.512881 19 C 6.828141 5.416277 4.657001 3.342116 2.552260 20 H 7.867896 6.431968 5.640074 4.244074 3.498208 21 H 6.385133 4.915184 4.351936 3.080041 2.796050 22 H 6.932925 5.613200 4.968228 3.867656 2.851956 23 H 4.677085 3.528786 2.756864 2.165904 1.097780 24 H 4.926049 3.950540 2.740330 2.169544 1.095451 25 H 4.522488 3.275902 2.139572 1.099347 2.162165 26 H 4.246897 2.748221 2.160566 1.094630 2.178984 27 H 2.630283 2.080639 1.092189 2.191565 2.859933 28 C 2.537447 1.509479 2.531100 3.151281 4.224046 29 H 3.499526 2.187776 2.717246 2.765275 3.802097 30 H 2.802889 2.157511 3.243433 3.904154 5.154173 31 H 2.791350 2.156612 3.252606 3.916670 4.708549 32 H 1.094536 2.172078 2.608582 4.109607 4.874378 33 H 1.099237 2.164969 3.212908 4.583296 5.276713 34 H 1.099207 2.164980 3.210653 4.584506 5.690654 6 7 8 9 10 6 C 0.000000 7 C 1.356785 0.000000 8 C 2.488742 1.445874 0.000000 9 C 3.756447 2.514660 1.358997 0.000000 10 C 4.482892 3.126751 2.539979 1.478656 0.000000 11 C 5.979048 4.627438 3.842589 2.538316 1.523716 12 H 6.578503 5.226286 4.671229 3.458659 2.151637 13 H 6.364139 5.043676 4.119272 2.812979 2.169058 14 H 6.361258 5.049380 4.121133 2.812219 2.169160 15 O 4.270245 2.978863 2.985503 2.393222 1.226983 16 H 4.586628 3.461321 2.098200 1.088398 2.179825 17 H 2.722611 2.167111 1.089258 2.079282 3.476835 18 H 2.108471 1.084562 2.151565 2.744183 2.797691 19 C 1.507062 2.479725 3.852417 4.993134 5.414987 20 H 2.167715 2.597258 4.042471 4.968404 5.083593 21 H 2.163883 3.233149 4.521503 5.690504 6.153676 22 H 2.156171 3.191402 4.486651 5.652100 6.109951 23 H 2.141930 3.351256 4.001980 5.353781 6.359701 24 H 2.167048 2.737608 2.737297 4.022301 5.259094 25 H 2.776459 3.252216 3.350989 4.456130 5.528947 26 H 2.770445 3.794222 4.454107 5.695142 6.592027 27 H 4.264801 4.950244 4.762314 5.883573 7.228108 28 C 5.274576 6.425915 6.948698 8.215360 9.253956 29 H 4.599769 5.765731 6.454741 7.718957 8.634681 30 H 6.147585 7.224748 7.693631 8.901976 9.924376 31 H 5.776310 7.020891 7.621663 8.933413 9.970271 32 H 6.347455 7.178175 7.036574 8.137219 9.503495 33 H 6.705686 7.772281 7.933881 9.162814 10.443458 34 H 7.042898 7.972866 8.018524 9.148108 10.416699 11 12 13 14 15 11 C 0.000000 12 H 1.091563 0.000000 13 H 1.097592 1.787697 0.000000 14 H 1.097584 1.787826 1.763713 0.000000 15 O 2.392056 2.511953 3.113973 3.115160 0.000000 16 H 2.629309 3.696505 2.640409 2.636054 3.306463 17 H 4.606595 5.535633 4.746819 4.745698 4.055792 18 H 4.311766 4.704457 4.842303 4.858365 2.251147 19 C 6.938451 7.361184 7.404485 7.405047 4.884634 20 H 6.579113 6.852095 7.120758 7.116096 4.340168 21 H 7.665462 8.091930 8.209385 8.023228 5.634284 22 H 7.620324 8.045336 7.973561 8.170388 5.589262 23 H 7.783867 8.498233 8.002678 8.110791 6.313608 24 H 6.546717 7.392861 6.676903 6.774631 5.520948 25 H 6.777272 7.557663 7.239216 6.705186 5.715761 26 H 7.985352 8.648232 8.485967 8.057230 6.492027 27 H 8.366654 9.291013 8.554515 8.298671 7.619535 28 C 10.606372 11.334832 11.028212 10.612559 9.226982 29 H 10.030067 10.686984 10.519152 10.081035 8.494188 30 H 11.231824 11.954970 11.704403 11.152286 9.913623 31 H 11.360475 12.080634 11.735836 11.438323 9.899397 32 H 10.603910 11.549755 10.748438 10.485856 9.900993 33 H 11.678716 12.558003 11.868223 11.665376 10.664788 34 H 11.570626 12.454810 11.853684 11.401606 10.695616 16 17 18 19 20 16 H 0.000000 17 H 2.338098 0.000000 18 H 3.815654 3.097899 0.000000 19 C 5.926919 4.219689 2.658164 0.000000 20 H 5.994985 4.652995 2.307143 1.093550 0.000000 21 H 6.584784 4.780102 3.462213 1.098865 1.775678 22 H 6.549264 4.755367 3.401037 1.099389 1.777428 23 H 5.927774 3.653201 4.210339 2.644486 3.701744 24 H 4.394862 2.074741 3.800435 3.450989 4.295976 25 H 4.854975 2.939483 4.127456 3.766710 4.477731 26 H 6.284142 4.215004 4.517278 3.056674 3.920580 27 H 5.973039 3.873117 6.000129 5.277543 6.235127 28 C 8.644124 6.448009 7.211283 5.350326 6.312625 29 H 8.260178 6.110281 6.448740 4.495256 5.392576 30 H 9.291905 7.191736 7.982246 6.221301 7.120007 31 H 9.387011 7.118008 7.792638 5.699956 6.692275 32 H 8.142789 6.114160 8.216190 7.126141 8.158127 33 H 9.334298 7.128792 8.743230 7.138450 8.210922 34 H 9.253730 7.216539 8.929382 7.575892 8.578774 21 22 23 24 25 21 H 0.000000 22 H 1.758244 0.000000 23 H 2.831018 2.528410 0.000000 24 H 3.848920 3.670131 1.753754 0.000000 25 H 3.578806 4.493525 3.059943 2.504208 0.000000 26 H 2.457700 3.635955 2.524861 3.071884 1.754574 27 H 5.152687 5.562579 3.179762 2.620379 2.514608 28 C 4.603463 5.524839 3.986778 4.861282 3.924705 29 H 3.647485 4.755428 3.625300 4.626349 3.534569 30 H 5.394265 6.486542 5.028103 5.765891 4.479464 31 H 4.981229 5.669836 4.220494 5.340755 4.819237 32 H 6.827466 7.242398 4.819298 4.717786 4.569346 33 H 6.703360 7.080696 4.890941 5.395608 5.330045 34 H 7.029561 7.763688 5.613765 5.828810 5.037847 26 27 28 29 30 26 H 0.000000 27 H 3.096018 0.000000 28 C 2.759377 3.492739 0.000000 29 H 2.045301 3.797507 1.092349 0.000000 30 H 3.464983 4.123107 1.098922 1.769971 0.000000 31 H 3.533077 4.127259 1.098894 1.770479 1.758769 32 H 4.673448 2.284260 3.489342 4.341264 3.805826 33 H 4.818044 3.404399 2.808577 3.815225 3.164852 34 H 4.780162 3.405061 2.807819 3.820221 2.625524 31 32 33 34 31 H 0.000000 32 H 3.797794 0.000000 33 H 2.613652 1.775365 0.000000 34 H 3.146089 1.775022 1.759782 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 5.313509 -1.580168 -0.295596 2 6 0 4.259234 -0.611709 0.187360 3 6 0 2.954886 -0.877970 0.015401 4 6 0 1.763934 -0.048627 0.412864 5 6 0 0.938857 0.417171 -0.819486 6 6 0 -0.262894 1.254846 -0.440663 7 6 0 -1.516582 0.769903 -0.256378 8 6 0 -1.907632 -0.612802 -0.416876 9 6 0 -3.139067 -1.150854 -0.214539 10 6 0 -4.360165 -0.439619 0.220762 11 6 0 -5.607255 -1.304318 0.357776 12 1 0 -6.446965 -0.687264 0.682801 13 1 0 -5.853050 -1.782812 -0.598956 14 1 0 -5.441477 -2.109898 1.084584 15 8 0 -4.407102 0.762165 0.463661 16 1 0 -3.257494 -2.218870 -0.387531 17 1 0 -1.131906 -1.308626 -0.733989 18 1 0 -2.306410 1.451539 0.039965 19 6 0 0.011868 2.722456 -0.236063 20 1 0 -0.875965 3.260447 0.107694 21 1 0 0.813894 2.879983 0.498405 22 1 0 0.356137 3.186709 -1.171266 23 1 0 1.597456 1.004660 -1.472345 24 1 0 0.643616 -0.465129 -1.397753 25 1 0 1.101258 -0.643127 1.057840 26 1 0 2.062207 0.823868 1.002780 27 1 0 2.700739 -1.811561 -0.491248 28 6 0 4.810452 0.623704 0.857017 29 1 0 4.037550 1.319993 1.190230 30 1 0 5.416417 0.351770 1.732510 31 1 0 5.479832 1.166201 0.174964 32 1 0 4.872566 -2.460906 -0.772962 33 1 0 5.988155 -1.102080 -1.019893 34 1 0 5.945383 -1.924304 0.535405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5144362 0.2058773 0.1879327 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 814.5546171885 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= 1.50D-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) = -582.617252863 A.U. after 15 cycles NFock= 15 Conv=0.32D-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= 6.24D+01 1.63D+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= 1.34D-01 1.96D-01. 3 vectors produced by pass 2 Test12= 3.48D-13 3.33D-08 XBig12= 1.38D-03 1.42D-02. 3 vectors produced by pass 3 Test12= 3.48D-13 3.33D-08 XBig12= 6.15D-06 1.25D-03. 3 vectors produced by pass 4 Test12= 3.48D-13 3.33D-08 XBig12= 2.10D-08 5.13D-05. 3 vectors produced by pass 5 Test12= 3.48D-13 3.33D-08 XBig12= 4.59D-11 1.20D-06. 1 vectors produced by pass 6 Test12= 3.48D-13 3.33D-08 XBig12= 1.04D-13 6.51D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 19 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 163.4037 Anisotropy = 40.2240 XX= 168.0071 YX= -16.9565 ZX= -8.1932 XY= -12.0377 YY= 171.3735 ZY= 14.3555 XZ= -5.4870 YZ= 14.1265 ZZ= 150.8305 Eigenvalues: 143.5278 156.4636 190.2197 2 C Isotropic = 62.6677 Anisotropy = 146.5811 XX= 54.9145 YX= 26.5968 ZX= 11.2712 XY= 18.4234 YY= 13.1600 ZY= -77.7336 XZ= 8.0980 YZ= -76.5442 ZZ= 119.9286 Eigenvalues: -33.9825 61.5972 160.3884 3 C Isotropic = 68.9422 Anisotropy = 105.9622 XX= 86.4071 YX= 8.0222 ZX= 8.9468 XY= 10.5312 YY= 15.2540 ZY= -65.5096 XZ= 3.5195 YZ= -65.2552 ZZ= 105.1655 Eigenvalues: -20.2941 87.5370 139.5836 4 C Isotropic = 157.9825 Anisotropy = 21.3824 XX= 162.2199 YX= -15.0429 ZX= -6.0992 XY= -12.0260 YY= 149.4383 ZY= -7.5981 XZ= 2.7093 YZ= -10.1883 ZZ= 162.2893 Eigenvalues: 137.9130 163.7970 172.2374 5 C Isotropic = 155.8488 Anisotropy = 25.0506 XX= 159.1456 YX= -19.5345 ZX= -4.6106 XY= -15.7192 YY= 147.7392 ZY= -1.6634 XZ= 4.3507 YZ= -7.4798 ZZ= 160.6617 Eigenvalues: 134.3707 160.6266 172.5492 6 C Isotropic = 40.4979 Anisotropy = 176.6406 XX= 24.6310 YX= 7.2986 ZX= 31.6700 XY= 13.9690 YY= -47.2495 ZY= -40.0196 XZ= 30.8555 YZ= -39.7419 ZZ= 144.1123 Eigenvalues: -58.6804 21.9159 158.2583 7 C Isotropic = 69.8385 Anisotropy = 134.5140 XX= 53.3967 YX= 34.1255 ZX= 30.4654 XY= 29.0613 YY= 8.4332 ZY= -32.8627 XZ= 29.5229 YZ= -28.5750 ZZ= 147.6857 Eigenvalues: -18.1349 68.1359 159.5145 8 C Isotropic = 57.4684 Anisotropy = 158.5860 XX= 23.8354 YX= 40.6589 ZX= 41.6164 XY= 30.9343 YY= 2.5714 ZY= -37.1043 XZ= 39.5372 YZ= -40.8225 ZZ= 145.9984 Eigenvalues: -40.7152 49.9280 163.1924 9 C Isotropic = 76.1171 Anisotropy = 111.1686 XX= 87.6041 YX= 8.7706 ZX= 17.8464 XY= 15.8230 YY= 1.8591 ZY= -32.0540 XZ= 20.0073 YZ= -32.6656 ZZ= 138.8881 Eigenvalues: -8.1653 86.2871 150.2295 10 C Isotropic = 3.1099 Anisotropy = 156.2219 XX= -59.6742 YX= -3.1652 ZX= 40.2337 XY= -8.7226 YY= -23.9950 ZY= -23.1421 XZ= 39.6752 YZ= -23.6257 ZZ= 92.9990 Eigenvalues: -69.4989 -28.4292 107.2579 11 C Isotropic = 158.0649 Anisotropy = 49.8888 XX= 183.9526 YX= 10.4368 ZX= -9.3758 XY= 20.3364 YY= 151.1902 ZY= -2.3161 XZ= -7.3794 YZ= 0.2634 ZZ= 139.0518 Eigenvalues: 137.2137 145.6568 191.3241 12 H Isotropic = 30.6230 Anisotropy = 5.7486 XX= 33.4637 YX= -3.5034 ZX= -2.0028 XY= 0.7626 YY= 30.0347 ZY= 0.2404 XZ= -1.1934 YZ= 1.2993 ZZ= 28.3706 Eigenvalues: 27.8388 29.5748 34.4554 13 H Isotropic = 30.0261 Anisotropy = 4.2382 XX= 30.9636 YX= 1.7058 ZX= 1.4668 XY= 0.0455 YY= 28.8401 ZY= 2.1362 XZ= 0.5882 YZ= 2.3050 ZZ= 30.2747 Eigenvalues: 27.2206 30.0062 32.8516 14 H Isotropic = 30.0271 Anisotropy = 4.0827 XX= 30.0539 YX= 0.9151 ZX= -1.1600 XY= -0.7083 YY= 30.6827 ZY= -1.9846 XZ= -0.9363 YZ= -2.9068 ZZ= 29.3448 Eigenvalues: 27.2583 30.0742 32.7489 15 O Isotropic = -267.5971 Anisotropy = 921.3887 XX= -297.4984 YX= 76.9692 ZX= 171.4430 XY= 15.3039 YY= -766.8416 ZY= -218.7733 XZ= 160.9727 YZ= -238.0778 ZZ= 261.5486 Eigenvalues: -827.7353 -321.7181 346.6620 16 H Isotropic = 26.6006 Anisotropy = 8.2121 XX= 31.4422 YX= 1.1633 ZX= -1.3228 XY= 2.4428 YY= 23.9028 ZY= -0.5913 XZ= -1.1475 YZ= -0.3324 ZZ= 24.4569 Eigenvalues: 23.4545 24.2720 32.0754 17 H Isotropic = 25.6547 Anisotropy = 9.4716 XX= 28.6837 YX= 5.0198 ZX= 0.2488 XY= 3.9111 YY= 25.8981 ZY= 0.0904 XZ= -0.1342 YZ= 0.0137 ZZ= 22.3824 Eigenvalues: 22.3815 22.6135 31.9691 18 H Isotropic = 24.3332 Anisotropy = 9.9628 XX= 28.8911 YX= 3.5730 ZX= -1.4199 XY= 3.2129 YY= 25.0903 ZY= 0.3820 XZ= -1.4608 YZ= 0.3320 ZZ= 19.0182 Eigenvalues: 18.6827 23.3418 30.9750 19 C Isotropic = 163.4266 Anisotropy = 36.4871 XX= 155.0053 YX= 3.6628 ZX= -5.0314 XY= -0.5925 YY= 186.8243 ZY= 6.1166 XZ= -7.7758 YZ= 5.8918 ZZ= 148.4503 Eigenvalues: 143.7162 158.8123 187.7513 20 H Isotropic = 30.4156 Anisotropy = 7.2344 XX= 32.0566 YX= -1.0379 ZX= -1.4373 XY= -3.7529 YY= 32.2133 ZY= 1.9053 XZ= -2.1004 YZ= 1.3960 ZZ= 26.9770 Eigenvalues: 26.2662 29.7420 35.2385 21 H Isotropic = 30.0601 Anisotropy = 5.4906 XX= 30.7593 YX= -0.3552 ZX= 2.7397 XY= 0.6304 YY= 31.0266 ZY= 2.2919 XZ= 3.3781 YZ= 2.2495 ZZ= 28.3945 Eigenvalues: 25.6645 30.7954 33.7205 22 H Isotropic = 30.3507 Anisotropy = 7.0436 XX= 28.4470 YX= -0.0583 ZX= -1.6763 XY= 0.9245 YY= 32.1548 ZY= -3.3250 XZ= -1.5269 YZ= -3.4066 ZZ= 30.4503 Eigenvalues: 27.0089 28.9968 35.0465 23 H Isotropic = 30.5656 Anisotropy = 4.3685 XX= 30.1350 YX= 0.1981 ZX= -1.1334 XY= -1.3348 YY= 30.3758 ZY= -1.7202 XZ= -2.3711 YZ= -2.9389 ZZ= 31.1862 Eigenvalues: 27.4475 30.7715 33.4780 24 H Isotropic = 29.4933 Anisotropy = 5.0565 XX= 30.7791 YX= -0.0574 ZX= 0.8738 XY= 1.4530 YY= 29.3807 ZY= 2.2657 XZ= 1.3064 YZ= 4.1927 ZZ= 28.3202 Eigenvalues: 25.5492 30.0664 32.8643 25 H Isotropic = 30.4343 Anisotropy = 5.9462 XX= 32.0898 YX= 0.9072 ZX= -1.2714 XY= 0.8047 YY= 29.0037 ZY= -2.7291 XZ= -1.9545 YZ= -3.9611 ZZ= 30.2094 Eigenvalues: 26.1813 30.7231 34.3984 26 H Isotropic = 29.8080 Anisotropy = 5.7424 XX= 32.1205 YX= -1.5468 ZX= 1.8917 XY= 0.0268 YY= 29.1031 ZY= 1.9222 XZ= 3.7213 YZ= 2.8868 ZZ= 28.2003 Eigenvalues: 25.1628 30.6249 33.6362 27 H Isotropic = 26.8154 Anisotropy = 6.9070 XX= 31.1061 YX= -0.8491 ZX= 0.1606 XY= -1.7337 YY= 26.0441 ZY= 0.1433 XZ= 0.2331 YZ= 0.0348 ZZ= 23.2961 Eigenvalues: 23.2853 25.7409 31.4201 28 C Isotropic = 172.3301 Anisotropy = 23.1913 XX= 160.4002 YX= 8.0377 ZX= 4.7532 XY= 2.3904 YY= 182.8521 ZY= 6.8752 XZ= 1.1410 YZ= 6.7278 ZZ= 173.7381 Eigenvalues: 159.0895 170.1099 187.7909 29 H Isotropic = 30.1997 Anisotropy = 6.0151 XX= 32.8594 YX= -0.2798 ZX= 0.5875 XY= -2.9301 YY= 31.0628 ZY= 3.0472 XZ= -0.4901 YZ= 3.1794 ZZ= 26.6770 Eigenvalues: 24.9815 31.4078 34.2098 30 H Isotropic = 30.8306 Anisotropy = 8.2072 XX= 30.5973 YX= -0.7604 ZX= 3.6276 XY= -0.4349 YY= 28.6339 ZY= 0.5722 XZ= 4.7007 YZ= 0.5393 ZZ= 33.2605 Eigenvalues: 27.1223 29.0675 36.3020 31 H Isotropic = 30.8228 Anisotropy = 7.5326 XX= 31.2901 YX= 2.4442 ZX= -2.3253 XY= 3.4894 YY= 32.0860 ZY= -1.6012 XZ= -2.4888 YZ= -1.5893 ZZ= 29.0924 Eigenvalues: 27.5171 29.1068 35.8445 32 H Isotropic = 30.6722 Anisotropy = 6.3574 XX= 30.2904 YX= -1.2328 ZX= -0.4162 XY= 1.1984 YY= 33.2712 ZY= 3.3014 XZ= 0.9174 YZ= 3.1995 ZZ= 28.4549 Eigenvalues: 26.8024 30.3037 34.9104 33 H Isotropic = 30.5083 Anisotropy = 7.0877 XX= 31.9532 YX= 0.7562 ZX= -3.6530 XY= -0.1220 YY= 28.9431 ZY= 0.1837 XZ= -4.1084 YZ= -0.0182 ZZ= 30.6288 Eigenvalues: 27.3101 28.9814 35.2335 34 H Isotropic = 30.5011 Anisotropy = 7.4371 XX= 31.4680 YX= -2.6558 ZX= 2.9434 XY= -3.5344 YY= 30.4639 ZY= -1.1758 XZ= 2.5502 YZ= -1.0058 ZZ= 29.5716 Eigenvalues: 27.1404 28.9038 35.4592 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 -- -19.12053 -10.26291 -10.20619 -10.20530 -10.19307 Alpha occ. eigenvalues -- -10.19170 -10.19063 -10.18539 -10.18437 -10.18209 Alpha occ. eigenvalues -- -10.18013 -10.17936 -10.17831 -10.17783 -1.01783 Alpha occ. eigenvalues -- -0.83175 -0.81064 -0.78420 -0.75203 -0.73414 Alpha occ. eigenvalues -- -0.69234 -0.68714 -0.67741 -0.61767 -0.60303 Alpha occ. eigenvalues -- -0.53582 -0.51914 -0.50538 -0.48253 -0.46460 Alpha occ. eigenvalues -- -0.45426 -0.43933 -0.43553 -0.43145 -0.42967 Alpha occ. eigenvalues -- -0.41819 -0.41336 -0.39944 -0.38696 -0.38535 Alpha occ. eigenvalues -- -0.37679 -0.37465 -0.37219 -0.36751 -0.36378 Alpha occ. eigenvalues -- -0.35264 -0.34090 -0.33994 -0.32135 -0.30395 Alpha occ. eigenvalues -- -0.23638 -0.23158 -0.21988 Alpha virt. eigenvalues -- -0.06116 0.02537 0.03590 0.08000 0.09399 Alpha virt. eigenvalues -- 0.10149 0.10222 0.11526 0.12643 0.13351 Alpha virt. eigenvalues -- 0.14257 0.15242 0.15636 0.16408 0.16551 Alpha virt. eigenvalues -- 0.16764 0.17318 0.18165 0.18440 0.19227 Alpha virt. eigenvalues -- 0.20269 0.21758 0.22231 0.22583 0.23523 Alpha virt. eigenvalues -- 0.24331 0.24583 0.25522 0.26328 0.27636 Alpha virt. eigenvalues -- 0.31308 0.33847 0.36533 0.38154 0.41841 Alpha virt. eigenvalues -- 0.44597 0.45691 0.48474 0.49895 0.51475 Alpha virt. eigenvalues -- 0.51968 0.53144 0.53633 0.55081 0.55596 Alpha virt. eigenvalues -- 0.56142 0.56826 0.57616 0.58924 0.59325 Alpha virt. eigenvalues -- 0.61078 0.61164 0.63233 0.63992 0.64716 Alpha virt. eigenvalues -- 0.66210 0.67533 0.68446 0.69225 0.70213 Alpha virt. eigenvalues -- 0.72168 0.72959 0.73124 0.73871 0.74428 Alpha virt. eigenvalues -- 0.74849 0.77753 0.78075 0.80376 0.81816 Alpha virt. eigenvalues -- 0.82588 0.82936 0.84162 0.86048 0.86720 Alpha virt. eigenvalues -- 0.87009 0.88629 0.89122 0.89556 0.90254 Alpha virt. eigenvalues -- 0.90621 0.91518 0.91871 0.92806 0.94208 Alpha virt. eigenvalues -- 0.94772 0.95242 0.95892 0.96627 0.98258 Alpha virt. eigenvalues -- 0.98525 0.99353 1.02163 1.03259 1.03478 Alpha virt. eigenvalues -- 1.03917 1.09656 1.11363 1.12624 1.17793 Alpha virt. eigenvalues -- 1.20895 1.21757 1.23024 1.29399 1.31566 Alpha virt. eigenvalues -- 1.33187 1.34148 1.37929 1.39310 1.40314 Alpha virt. eigenvalues -- 1.41484 1.42156 1.44040 1.45972 1.46383 Alpha virt. eigenvalues -- 1.50538 1.52377 1.53606 1.56594 1.63849 Alpha virt. eigenvalues -- 1.68427 1.71624 1.73334 1.76836 1.80484 Alpha virt. eigenvalues -- 1.80830 1.82788 1.83588 1.84770 1.85418 Alpha virt. eigenvalues -- 1.85491 1.88183 1.89127 1.90730 1.92089 Alpha virt. eigenvalues -- 1.93633 1.94470 1.95214 1.97422 1.98437 Alpha virt. eigenvalues -- 2.00128 2.01065 2.04803 2.06563 2.07115 Alpha virt. eigenvalues -- 2.10255 2.12273 2.13735 2.14261 2.15237 Alpha virt. eigenvalues -- 2.20656 2.22203 2.22966 2.26214 2.27136 Alpha virt. eigenvalues -- 2.28876 2.29644 2.33943 2.36756 2.38274 Alpha virt. eigenvalues -- 2.38762 2.39631 2.41977 2.43920 2.47561 Alpha virt. eigenvalues -- 2.48380 2.48757 2.51145 2.52574 2.58647 Alpha virt. eigenvalues -- 2.60994 2.62947 2.66657 2.68840 2.75193 Alpha virt. eigenvalues -- 2.79692 2.86975 2.89833 2.92109 2.98329 Alpha virt. eigenvalues -- 3.04924 3.12961 3.23938 3.98814 4.09126 Alpha virt. eigenvalues -- 4.10616 4.15057 4.21577 4.22981 4.24531 Alpha virt. eigenvalues -- 4.28357 4.31036 4.36030 4.48598 4.51721 Alpha virt. eigenvalues -- 4.56830 4.62420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.177432 0.363738 -0.025380 0.006997 -0.000087 0.000002 2 C 0.363738 4.588171 0.721652 -0.022683 -0.001767 -0.000022 3 C -0.025380 0.721652 4.933457 0.353594 -0.043820 0.004215 4 C 0.006997 -0.022683 0.353594 5.092099 0.347631 -0.036595 5 C -0.000087 -0.001767 -0.043820 0.347631 5.162297 0.363108 6 C 0.000002 -0.000022 0.004215 -0.036595 0.363108 4.758671 7 C -0.000000 -0.000002 0.000058 -0.003246 -0.047774 0.593327 8 C 0.000000 -0.000000 -0.000031 -0.000455 -0.013723 -0.028080 9 C 0.000000 0.000000 -0.000001 -0.000012 0.000625 0.003394 10 C -0.000000 0.000000 -0.000000 0.000000 -0.000011 0.000447 11 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000008 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 -0.000002 0.001206 16 H 0.000000 0.000000 0.000000 -0.000000 -0.000003 -0.000076 17 H -0.000000 0.000001 0.000051 -0.000329 0.003717 -0.011287 18 H 0.000000 0.000000 0.000003 -0.000067 0.005570 -0.036599 19 C 0.000000 0.000004 0.000012 -0.002824 -0.076504 0.364397 20 H 0.000000 -0.000000 0.000001 -0.000016 0.004702 -0.030924 21 H -0.000000 0.000007 -0.000127 0.001286 0.000467 -0.034355 22 H 0.000000 -0.000001 0.000006 -0.000078 -0.003020 -0.028364 23 H -0.000055 0.001093 0.001583 -0.040906 0.361809 -0.034117 24 H -0.000001 0.000168 -0.002472 -0.038952 0.357000 -0.024689 25 H -0.000187 -0.000107 -0.030725 0.366289 -0.045085 -0.002575 26 H 0.000045 -0.006207 -0.036244 0.364882 -0.038564 -0.002389 27 H -0.017617 -0.031827 0.348298 -0.064922 -0.002141 0.000004 28 C -0.088814 0.379836 -0.048634 -0.021131 0.000361 -0.000004 29 H 0.005223 -0.024044 -0.006700 0.002493 -0.000135 -0.000004 30 H -0.002228 -0.032273 0.000336 0.000300 -0.000023 0.000001 31 H -0.001994 -0.031524 -0.000414 0.000685 0.000047 -0.000002 32 H 0.363216 -0.028939 -0.005137 0.000000 -0.000004 0.000000 33 H 0.363251 -0.032454 -0.001443 -0.000121 0.000016 -0.000000 34 H 0.362872 -0.032291 -0.001413 -0.000214 -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 -0.000002 -0.000000 0.000000 0.000000 -0.000000 0.000000 3 C 0.000058 -0.000031 -0.000001 -0.000000 0.000000 -0.000000 4 C -0.003246 -0.000455 -0.000012 0.000000 0.000000 -0.000000 5 C -0.047774 -0.013723 0.000625 -0.000011 0.000000 0.000000 6 C 0.593327 -0.028080 0.003394 0.000447 0.000008 -0.000000 7 C 4.996938 0.446584 -0.035553 -0.007934 0.000288 -0.000005 8 C 0.446584 4.869627 0.578411 -0.029348 0.006263 -0.000135 9 C -0.035553 0.578411 5.218205 0.344861 -0.126845 0.005639 10 C -0.007934 -0.029348 0.344861 4.451628 0.324720 -0.020005 11 C 0.000288 0.006263 -0.126845 0.324720 5.362305 0.349393 12 H -0.000005 -0.000135 0.005639 -0.020005 0.349393 0.528079 13 H -0.000007 -0.000096 0.003806 -0.021737 0.350577 -0.021904 14 H -0.000008 -0.000078 0.003812 -0.021748 0.350449 -0.021939 15 O -0.005761 -0.012665 -0.077107 0.564736 -0.081830 0.006468 16 H 0.005417 -0.039095 0.340638 -0.039233 0.001286 -0.000049 17 H -0.056347 0.353753 -0.038127 0.004217 -0.000240 0.000003 18 H 0.344378 -0.041781 -0.014337 0.002607 0.000586 -0.000004 19 C -0.029901 0.006277 -0.000240 0.000005 -0.000000 0.000000 20 H -0.002744 0.000076 0.000005 0.000001 -0.000000 0.000000 21 H -0.000828 -0.000154 0.000006 -0.000000 -0.000000 -0.000000 22 H -0.000609 -0.000161 0.000005 -0.000000 -0.000000 -0.000000 23 H 0.003801 0.000137 -0.000004 0.000000 -0.000000 0.000000 24 H -0.009929 0.002206 0.000101 -0.000003 -0.000000 0.000000 25 H 0.003027 0.001084 -0.000063 0.000000 -0.000000 0.000000 26 H -0.000062 0.000016 0.000001 -0.000000 0.000000 -0.000000 27 H 0.000009 -0.000014 -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 0.000051 0.000003 4 C 0.000000 -0.000000 0.000000 -0.000000 -0.000329 -0.000067 5 C 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0.000012 0.000001 -0.000127 0.000006 0.001583 -0.002472 4 C -0.002824 -0.000016 0.001286 -0.000078 -0.040906 -0.038952 5 C -0.076504 0.004702 0.000467 -0.003020 0.361809 0.357000 6 C 0.364397 -0.030924 -0.034355 -0.028364 -0.034117 -0.024689 7 C -0.029901 -0.002744 -0.000828 -0.000609 0.003801 -0.009929 8 C 0.006277 0.000076 -0.000154 -0.000161 0.000137 0.002206 9 C -0.000240 0.000005 0.000006 0.000005 -0.000004 0.000101 10 C 0.000005 0.000001 -0.000000 -0.000000 0.000000 -0.000003 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 -0.000012 -0.000036 -0.000000 -0.000000 0.000000 -0.000000 16 H 0.000002 0.000000 -0.000000 -0.000000 -0.000000 0.000007 17 H 0.000111 0.000008 -0.000004 0.000004 -0.000074 0.005494 18 H -0.011685 0.006779 0.000123 0.000221 -0.000129 -0.000094 19 C 5.179704 0.367323 0.362342 0.359199 -0.006135 0.005251 20 H 0.367323 0.538868 -0.026446 -0.026104 0.000097 -0.000179 21 H 0.362342 -0.026446 0.572628 -0.035777 -0.000349 0.000030 22 H 0.359199 -0.026104 -0.035777 0.570032 0.004544 -0.000020 23 H -0.006135 0.000097 -0.000349 0.004544 0.596907 -0.036182 24 H 0.005251 -0.000179 0.000030 -0.000020 -0.036182 0.591152 25 H -0.000116 -0.000001 -0.000029 0.000014 0.006085 -0.005536 26 H 0.002047 -0.000129 0.003054 0.000032 -0.004745 0.005543 27 H -0.000001 0.000000 0.000000 0.000001 -0.000126 0.004410 28 C -0.000007 0.000000 -0.000013 -0.000000 0.000216 0.000001 29 H -0.000009 0.000000 0.000107 0.000000 -0.000000 0.000003 30 H 0.000000 0.000000 -0.000000 0.000000 0.000005 0.000000 31 H 0.000000 -0.000000 0.000000 0.000000 -0.000047 0.000000 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000003 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000007 -0.000000 34 H -0.000000 0.000000 0.000000 -0.000000 0.000002 0.000000 25 26 27 28 29 30 1 C -0.000187 0.000045 -0.017617 -0.088814 0.005223 -0.002228 2 C -0.000107 -0.006207 -0.031827 0.379836 -0.024044 -0.032273 3 C -0.030725 -0.036244 0.348298 -0.048634 -0.006700 0.000336 4 C 0.366289 0.364882 -0.064922 -0.021131 0.002493 0.000300 5 C -0.045085 -0.038564 -0.002141 0.000361 -0.000135 -0.000023 6 C -0.002575 -0.002389 0.000004 -0.000004 -0.000004 0.000001 7 C 0.003027 -0.000062 0.000009 0.000000 -0.000001 0.000000 8 C 0.001084 0.000016 -0.000014 -0.000000 -0.000000 0.000000 9 C -0.000063 0.000001 -0.000000 -0.000000 0.000000 -0.000000 10 C 0.000000 -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 -0.000002 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 17 H 0.000526 -0.000003 0.000042 0.000000 -0.000000 0.000000 18 H -0.000028 -0.000007 -0.000000 -0.000000 0.000000 0.000000 19 C -0.000116 0.002047 -0.000001 -0.000007 -0.000009 0.000000 20 H -0.000001 -0.000129 0.000000 0.000000 0.000000 0.000000 21 H -0.000029 0.003054 0.000000 -0.000013 0.000107 -0.000000 22 H 0.000014 0.000032 0.000001 -0.000000 0.000000 0.000000 23 H 0.006085 -0.004745 -0.000126 0.000216 -0.000000 0.000005 24 H -0.005536 0.005543 0.004410 0.000001 0.000003 0.000000 25 H 0.593751 -0.034952 -0.002208 0.000456 -0.000172 0.000046 26 H -0.034952 0.588188 0.005327 0.002698 0.008003 -0.000203 27 H -0.002208 0.005327 0.633707 0.007922 -0.000039 -0.000175 28 C 0.000456 0.002698 0.007922 5.188275 0.360086 0.364820 29 H -0.000172 0.008003 -0.000039 0.360086 0.558935 -0.028118 30 H 0.000046 -0.000203 -0.000175 0.364820 -0.028118 0.576006 31 H -0.000023 -0.000188 -0.000187 0.363914 -0.028229 -0.037088 32 H -0.000010 0.000014 0.008970 0.005198 -0.000186 -0.000042 33 H -0.000004 0.000001 0.000256 -0.001093 -0.000051 -0.000867 34 H 0.000020 -0.000001 0.000288 -0.000817 -0.000035 0.004746 31 32 33 34 1 C -0.001994 0.363216 0.363251 0.362872 2 C -0.031524 -0.028939 -0.032454 -0.032291 3 C -0.000414 -0.005137 -0.001443 -0.001413 4 C 0.000685 0.000000 -0.000121 -0.000214 5 C 0.000047 -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 -0.000047 -0.000001 -0.000007 0.000002 24 H 0.000000 0.000003 -0.000000 0.000000 25 H -0.000023 -0.000010 -0.000004 0.000020 26 H -0.000188 0.000014 0.000001 -0.000001 27 H -0.000187 0.008970 0.000256 0.000288 28 C 0.363914 0.005198 -0.001093 -0.000817 29 H -0.028229 -0.000186 -0.000051 -0.000035 30 H -0.037088 -0.000042 -0.000867 0.004746 31 H 0.578178 -0.000028 0.004767 -0.000877 32 H -0.000028 0.560385 -0.027490 -0.027583 33 H 0.004767 -0.027490 0.583891 -0.038758 34 H -0.000877 -0.027583 -0.038758 0.583193 Mulliken charges: 1 1 C -0.506413 2 C 0.189473 3 C -0.160726 4 C -0.303705 5 C -0.334682 6 C 0.181305 7 C -0.193121 8 C -0.098618 9 C -0.207220 10 C 0.446795 11 C -0.536961 12 H 0.174460 13 H 0.165160 14 H 0.164910 15 O -0.472640 16 H 0.120875 17 H 0.130147 18 H 0.175704 19 C -0.519239 20 H 0.168718 21 H 0.158033 22 H 0.160077 23 H 0.146598 24 H 0.146687 25 H 0.150527 26 H 0.143845 27 H 0.110024 28 C -0.513271 29 H 0.152872 30 H 0.154759 31 H 0.153010 32 H 0.151635 33 H 0.150106 34 H 0.150874 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053798 2 C 0.189473 3 C -0.050702 4 C -0.009333 5 C -0.041396 6 C 0.181305 7 C -0.017417 8 C 0.031529 9 C -0.086345 10 C 0.446795 11 C -0.032430 15 O -0.472640 19 C -0.032411 28 C -0.052631 Electronic spatial extent (au): = 5781.8110 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5502 Y= -1.5347 Z= -0.6393 Tot= 3.0443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.5616 YY= -82.9151 ZZ= -87.9296 XY= 10.9863 XZ= 2.0103 YZ= 0.0974 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4262 YY= 3.2204 ZZ= -1.7942 XY= 10.9863 XZ= 2.0103 YZ= 0.0974 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.8827 YYY= 4.0088 ZZZ= 3.5965 XYY= -6.4007 XXY= -45.5263 XXZ= -3.8970 XZZ= -3.2274 YZZ= 0.9851 YYZ= -2.5107 XYZ= 4.2985 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6448.2428 YYYY= -913.8743 ZZZZ= -248.7375 XXXY= 207.8660 XXXZ= 40.8135 YYYX= -0.2971 YYYZ= 3.6397 ZZZX= -10.0456 ZZZY= -1.0223 XXYY= -1258.5707 XXZZ= -1146.8516 YYZZ= -194.2117 XXYZ= -16.8021 YYXZ= -6.2848 ZZXY= 4.4965 N-N= 8.145546171885D+02 E-N=-2.979384982962D+03 KE= 5.768849918788D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C13H20O1\ZDANOVSKAIA\23-Aug-20 20\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\c-c pseudoionone C13H20 O\\0,1\C\C,1,1.510845825\C,2,1.342307164,1,120.6618662\C,3,1.504710376 ,2,128.7506151,1,-179.6094857,0\C,4,1.554479448,3,112.076625,2,116.514 5851,0\C,5,1.513080215,4,112.8905366,3,-179.9177162,0\C,6,1.356784536, 5,124.7516181,4,-94.08659825,0\C,7,1.445874416,6,125.2143007,5,-1.2604 8115,0\C,8,1.358996827,7,127.38491,6,178.3515826,0\C,9,1.478655643,8,1 26.9913834,7,-0.17640363,0\C,10,1.523716071,9,115.4294038,8,179.697563 1,0\H,11,1.091562996,10,109.6083058,9,179.949572,0\H,11,1.097591823,10 ,110.6281725,9,-59.21103954,0\H,11,1.097584325,10,110.636773,9,59.0894 0005,0\O,10,1.226983206,9,124.1244277,8,-0.25653377,0\H,9,1.088397612, 8,117.6090073,7,179.774545,0\H,8,1.089257784,7,116.7823583,6,-1.521357 89,0\H,7,1.08456216,6,119.0378105,5,178.4191127,0\C,6,1.507061521,5,11 5.3607584,4,84.54106131,0\H,19,1.093549554,6,111.9468334,5,-175.728028 7,0\H,19,1.098864734,6,111.3097283,5,-54.51865658,0\H,19,1.099389214,6 ,110.6607473,5,63.36651827,0\H,5,1.097779961,4,108.2641584,3,-58.88407 134,0\H,5,1.095451168,4,108.6748686,3,56.04140629,0\H,4,1.099346975,3, 109.5125701,2,-123.7866547,0\H,4,1.094630163,3,111.4691179,2,-6.556745 84,0\H,3,1.092188657,2,117.0712499,1,-0.51404218,0\C,2,1.50947907,1,11 4.306361,3,179.7428208,0\H,28,1.092349201,2,113.4930561,1,179.313057,0 \H,28,1.098922051,2,110.626318,1,-59.43478474,0\H,28,1.098894387,2,110 .5564783,1,58.05132992,0\H,1,1.094535724,2,111.968344,3,0.18763339,0\H ,1,1.099236783,2,111.1067613,3,121.1077645,0\H,1,1.099207442,2,111.109 433,3,-120.6979587,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-582.61725 29\RMSD=3.159e-09\Dipole=-0.2645191,0.0363453,-1.1675627\Quadrupole=8. 0924769,-0.4795011,-7.6129758,2.9270779,-1.6097072,0.526374\PG=C01 [X( C13H20O1)]\\@ The archive entry for this job was punched. ON A CLEAR DISK YOU CAN SEEK FOREVER. Job cpu time: 0 days 0 hours 8 minutes 56.8 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 17:19:32 2020.