Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/379822/Gau-545981.inp" -scrdir="/scratch/webmo-1704971/379822/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 545982. 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 15-Apr-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------- #N B3LYP/6-311+G(2d,p) NMR -------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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; ----------------------------------- C17H16O 5,5-diphenylpent-4-en-2-one ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 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 10 B12 9 A11 8 D10 0 H 9 B13 8 A12 7 D11 0 H 8 B14 7 A13 6 D12 0 H 7 B15 6 A14 11 D13 0 C 5 B16 4 A15 3 D14 0 C 17 B17 5 A16 4 D15 0 C 18 B18 17 A17 5 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 H 22 B22 21 A21 20 D20 0 H 21 B23 20 A22 19 D21 0 H 20 B24 19 A23 18 D22 0 H 19 B25 18 A24 17 D23 0 H 18 B26 17 A25 22 D24 0 H 4 B27 3 A26 2 D25 0 H 3 B28 2 A27 1 D26 0 H 3 B29 2 A28 1 D27 0 O 2 B30 1 A29 3 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 1.51417 B2 1.52922 B3 1.49629 B4 1.34217 B5 1.48975 B6 1.4013 B7 1.38934 B8 1.39153 B9 1.39109 B10 1.38968 B11 1.08318 B12 1.08382 B13 1.08353 B14 1.08381 B15 1.08317 B16 1.49285 B17 1.39836 B18 1.39182 B19 1.39024 B20 1.39235 B21 1.38931 B22 1.08367 B23 1.08375 B24 1.08351 B25 1.08383 B26 1.08369 B27 1.0838 B28 1.10111 B29 1.0925 B30 1.20954 B31 1.08843 B32 1.09456 B33 1.09295 A1 115.76154 A2 113.57264 A3 127.128 A4 120.31425 A5 121.24222 A6 120.93948 A7 120.3157 A8 119.41081 A9 120.27278 A10 119.52653 A11 120.07788 A12 120.285 A13 119.61123 A14 119.40832 A15 122.54754 A16 121.40267 A17 120.95075 A18 120.14569 A19 119.52464 A20 120.23739 A21 119.80115 A22 120.04732 A23 120.24454 A24 119.7496 A25 119.26281 A26 114.45431 A27 105.10511 A28 109.0634 A29 121.76387 A30 110.05541 A31 109.1425 A32 111.18701 D1 167.61409 D2 -136.6677 D3 175.26069 D4 -36.2169 D5 178.31392 D6 0.32261 D7 0.34974 D8 -0.15183 D9 179.92698 D10 179.82514 D11 179.76362 D12 179.58904 D13 177.62465 D14 -4.67015 D15 -57.53011 D16 179.7866 D17 -0.14455 D18 0.46309 D19 0.05948 D20 179.38749 D21 179.85098 D22 -179.93591 D23 179.50167 D24 178.2899 D25 40.77417 D26 -70.9564 D27 41.40662 D28 -179.5318 D29 167.87545 D30 -72.39651 D31 45.40663 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 1.514168 3 6 0 1.377230 0.000000 2.178807 4 6 0 1.333954 0.294166 3.645262 5 6 0 2.153637 1.103905 4.333634 6 6 0 1.908427 1.369947 5.778779 7 6 0 0.607168 1.480163 6.286917 8 6 0 0.385064 1.693814 7.641644 9 6 0 1.458363 1.809083 8.519771 10 6 0 2.756316 1.715809 8.028092 11 6 0 2.978535 1.506201 6.672402 12 1 0 3.994199 1.436678 6.302429 13 1 0 3.600289 1.806853 8.701956 14 1 0 1.284652 1.979515 9.575614 15 1 0 -0.630215 1.782394 8.010426 16 1 0 -0.235533 1.417079 5.609320 17 6 0 3.332543 1.773215 3.708491 18 6 0 4.343137 1.035309 3.084308 19 6 0 5.436025 1.669348 2.500568 20 6 0 5.535770 3.055729 2.528468 21 6 0 4.540230 3.802856 3.152438 22 6 0 3.455601 3.167390 3.744003 23 1 0 2.689871 3.755238 4.236382 24 1 0 4.610677 4.883925 3.181274 25 1 0 6.385351 3.551035 2.073626 26 1 0 6.212224 1.077862 2.029019 27 1 0 4.278574 -0.046380 3.071802 28 1 0 0.517353 -0.182859 4.174642 29 1 0 1.786408 -1.004887 1.991127 30 1 0 2.035201 0.682952 1.636391 31 8 0 -1.028343 -0.008404 2.150891 32 1 0 -0.999621 -0.214748 -0.373254 33 1 0 0.312723 0.985620 -0.358928 34 1 0 0.715462 -0.725690 -0.395007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514168 0.000000 3 C 2.577589 1.529218 0.000000 4 C 3.892801 2.531310 1.496294 0.000000 5 C 4.963582 3.715663 2.542577 1.342168 0.000000 6 C 6.238039 4.868856 3.888280 2.457482 1.489748 7 C 6.487284 5.033753 4.434010 2.985490 2.519613 8 C 7.836581 6.368928 5.804825 4.339410 3.797206 9 C 8.830974 7.380927 6.594482 5.106005 4.301677 10 C 8.659766 7.278220 6.249802 4.822177 3.792976 11 C 7.460648 6.143915 5.002521 3.652021 2.512396 12 H 7.598571 6.398837 5.090857 3.929730 2.715614 13 H 9.589100 8.239605 7.124477 5.744097 4.655015 14 H 9.862109 8.399746 7.657664 6.165380 5.385182 15 H 8.230494 6.765758 6.419856 5.012728 4.661435 16 H 5.790342 4.339800 4.046918 2.753498 2.726461 17 C 5.291790 4.366370 3.050815 2.487155 1.492849 18 C 5.426570 4.732868 3.269312 3.149467 2.521791 19 C 6.212080 5.771489 4.400462 4.475315 3.801833 20 C 6.809947 6.403986 5.172349 5.150604 4.301984 21 C 6.709193 6.144863 5.041254 4.778492 3.791489 22 C 5.999258 5.190925 4.099002 3.573031 2.510128 23 H 6.267707 5.361685 4.478666 3.763901 2.706764 24 H 7.431795 6.920283 5.942461 5.658453 4.653336 25 H 7.594898 7.327725 6.140210 6.212395 5.385488 26 H 6.623476 6.326024 4.955944 5.198455 4.667339 27 H 5.267287 4.553523 3.036015 3.019208 2.725938 28 H 4.210550 2.716471 2.180868 1.083805 2.087694 29 H 2.857558 2.104410 1.101112 2.151375 3.173200 30 H 2.699304 2.150210 1.092503 2.162975 2.732462 31 O 2.384092 1.209536 2.405750 2.811608 4.015793 32 H 1.088429 2.146560 3.494074 4.674723 5.816930 33 H 1.094565 2.139563 2.923136 4.189816 5.042132 34 H 1.092952 2.164131 2.754829 4.212649 5.270277 6 7 8 9 10 6 C 0.000000 7 C 1.401295 0.000000 8 C 2.428125 1.389339 0.000000 9 C 2.812194 2.412127 1.391533 0.000000 10 C 2.428569 2.775979 2.402636 1.391089 0.000000 11 C 1.400806 2.402636 2.775017 2.411521 1.389681 12 H 2.151536 3.387346 3.858170 3.389065 2.142005 13 H 3.405620 3.859781 3.387434 2.149661 1.083823 14 H 3.895719 3.394682 2.152005 1.083526 2.151781 15 H 3.405153 2.143115 1.083807 2.149954 3.387231 16 H 2.151163 1.083172 2.142910 3.390232 3.858867 17 C 2.544960 3.763220 4.915651 5.163550 4.358243 18 C 3.646912 4.940857 6.072008 6.202008 5.236610 19 C 4.824962 6.139226 7.207182 7.216102 6.143006 20 C 5.154027 6.395269 7.384386 7.353577 6.306078 21 C 4.443321 5.539751 6.470428 6.502407 5.595544 22 C 3.124877 4.174532 5.176024 5.351814 4.577063 23 H 2.946057 3.703824 4.599719 4.863286 4.305897 24 H 5.137823 6.103991 6.922971 6.920353 6.080071 25 H 6.207104 7.444980 8.393780 8.298336 7.210660 26 H 5.715652 7.050404 8.113984 8.078597 6.952636 27 H 3.866692 5.113368 6.250692 6.409111 5.476075 28 H 2.630503 2.689873 3.944554 4.871702 4.844272 29 H 4.472251 5.100969 6.416782 7.116827 6.692373 30 H 4.200882 4.929727 6.309346 6.998702 6.514648 31 O 4.866831 4.690142 5.919766 7.074574 7.199864 32 H 6.986810 7.057788 8.354552 9.445817 9.403017 33 H 6.353379 6.670722 8.032181 8.990099 8.766210 34 H 6.628008 7.037445 8.399460 9.297862 9.004144 11 12 13 14 15 11 C 0.000000 12 H 1.083184 0.000000 13 H 2.143842 2.459659 0.000000 14 H 3.394393 4.283697 2.480981 0.000000 15 H 3.858713 4.941860 4.286720 2.481005 0.000000 16 H 3.386491 4.286190 4.942656 4.284715 2.460597 17 C 2.996896 2.698066 5.000751 6.217680 5.848947 18 C 3.867596 3.261772 5.718835 7.237604 7.039816 19 C 4.844593 4.072732 6.468852 8.208921 8.195767 20 C 5.110057 4.386405 6.589213 8.300151 8.348211 21 C 4.483711 3.977360 5.971990 7.428361 7.376708 22 C 3.400392 3.135442 5.143276 6.334963 6.067493 23 H 3.328016 3.368315 4.956452 5.799589 5.399861 24 H 5.124538 4.690967 6.400562 7.770819 7.772204 25 H 6.077539 5.298196 7.398209 9.206879 9.359052 26 H 5.674612 4.828085 7.202896 9.057872 9.115512 27 H 4.130973 3.566130 5.966002 7.440928 7.199350 28 H 3.892190 4.386210 5.827522 5.868144 4.460087 29 H 5.444361 5.424288 7.498751 8.165957 7.059813 30 H 5.189318 5.116413 7.323582 8.079336 6.995823 31 O 6.228416 6.674538 8.224101 8.026723 6.140001 32 H 8.272162 8.498835 10.373306 10.440913 8.626189 33 H 7.537716 7.624329 9.673786 10.031331 8.459910 34 H 7.749265 7.764123 9.873740 10.346758 8.874269 16 17 18 19 20 16 H 0.000000 17 C 4.058467 0.000000 18 C 5.242677 1.398360 0.000000 19 C 6.472601 2.427860 1.391820 0.000000 20 C 6.744239 2.809183 2.411106 1.390245 0.000000 21 C 5.876744 2.426345 2.775393 2.404005 1.392349 22 C 4.490820 1.400046 2.401809 2.777110 2.411866 23 H 3.988726 2.149444 3.385052 3.860745 3.391964 24 H 6.434298 3.404131 3.859122 3.387929 2.150407 25 H 7.803269 3.892694 3.394259 2.150406 1.083511 26 H 7.382899 3.405393 2.146842 1.083835 2.149186 27 H 5.381253 2.147388 1.083686 2.147027 3.390993 28 H 2.277047 3.459597 4.160455 5.516025 6.195389 29 H 4.800571 3.613547 3.448812 4.553105 5.552932 30 H 4.634581 2.676820 2.747214 3.644912 4.322020 31 O 3.823778 4.961614 5.550982 6.687689 7.253899 32 H 6.248030 6.275371 6.485556 7.295630 7.863037 33 H 6.008888 5.126745 5.301187 5.906981 6.316853 34 H 6.445758 5.471045 5.326047 6.033596 6.788314 21 22 23 24 25 21 C 0.000000 22 C 1.389312 0.000000 23 H 2.145001 1.083672 0.000000 24 H 1.083745 2.144145 2.465093 0.000000 25 H 2.152143 3.394227 4.286698 2.480513 0.000000 26 H 3.388691 3.860863 4.944468 4.287045 2.479627 27 H 3.858962 3.384886 4.281650 4.942690 4.286754 28 H 5.754508 4.476931 4.498027 6.588959 7.265647 29 H 5.660969 4.823553 5.340056 6.638603 6.474064 30 H 4.278711 3.554151 4.077681 5.164098 5.228851 31 O 6.821862 5.720963 5.686773 7.536254 8.224259 32 H 7.698156 6.945478 7.114905 8.372967 8.643273 33 H 6.175624 5.609977 5.868431 6.797222 7.026769 34 H 6.908035 6.308394 6.739938 7.709103 7.518788 26 27 28 29 30 26 H 0.000000 27 H 2.467856 0.000000 28 H 6.214874 3.921947 0.000000 29 H 4.891536 2.880535 2.655930 0.000000 30 H 4.213980 2.761350 3.081592 1.742566 0.000000 31 O 7.322611 5.386362 2.552485 2.990205 3.182450 32 H 7.710543 6.305244 4.794328 3.738526 3.748958 33 H 6.365133 5.344428 4.686201 3.414180 2.653269 34 H 6.272407 5.017568 4.606040 2.630307 2.802243 31 32 33 34 31 O 0.000000 32 H 2.532728 0.000000 33 H 3.014255 1.778577 0.000000 34 H 3.168116 1.789706 1.758432 0.000000 Stoichiometry C17H16O Framework group C1[X(C17H16O)] 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 -4.570822 -1.614665 0.285862 2 6 0 -3.110605 -1.943983 0.057784 3 6 0 -2.278598 -0.848324 -0.609902 4 6 0 -0.804129 -1.095473 -0.548622 5 6 0 0.155836 -0.202161 -0.262483 6 6 0 1.575406 -0.637108 -0.140046 7 6 0 1.909757 -1.877923 0.418717 8 6 0 3.233534 -2.292125 0.498172 9 6 0 4.255228 -1.473189 0.027163 10 6 0 3.940108 -0.232552 -0.517492 11 6 0 2.616329 0.183485 -0.593218 12 1 0 2.384769 1.152391 -1.018529 13 1 0 4.727547 0.415177 -0.884995 14 1 0 5.287748 -1.795081 0.092860 15 1 0 3.468292 -3.253249 0.940628 16 1 0 1.125193 -2.513167 0.811382 17 6 0 -0.132717 1.247437 -0.052719 18 6 0 -0.760702 2.015398 -1.038255 19 6 0 -1.029205 3.365251 -0.830973 20 6 0 -0.676147 3.971021 0.369516 21 6 0 -0.044202 3.220135 1.357166 22 6 0 0.232671 1.875480 1.144019 23 1 0 0.733711 1.300187 1.913656 24 1 0 0.236915 3.684359 2.295235 25 1 0 -0.885349 5.021501 0.532987 26 1 0 -1.509524 3.944071 -1.611331 27 1 0 -1.025395 1.552688 -1.981766 28 1 0 -0.514351 -2.125582 -0.720485 29 1 0 -2.629204 -0.817408 -1.653246 30 1 0 -2.556562 0.119310 -0.185657 31 8 0 -2.641113 -3.011664 0.378115 32 1 0 -5.117821 -2.514516 0.561068 33 1 0 -4.651546 -0.883873 1.096725 34 1 0 -5.015985 -1.157718 -0.601591 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4408863 0.3299921 0.2056460 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 618 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 884 primitive gaussians, 618 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1179.3732944371 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= 582 RedAO= T EigKep= 1.15D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 7.91D-07 NBFU= 580 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) = -732.870075357 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 580 NBasis= 582 NAE= 63 NBE= 63 NFC= 0 NFV= 0 NROrb= 580 NOA= 63 NOB= 63 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16892384D+03 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= 1.09D-12 3.33D-08 XBig12= 1.97D+02 2.03D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.09D-12 3.33D-08 XBig12= 6.51D-01 1.99D-01. 3 vectors produced by pass 2 Test12= 1.09D-12 3.33D-08 XBig12= 3.61D-03 1.74D-02. 3 vectors produced by pass 3 Test12= 1.09D-12 3.33D-08 XBig12= 1.36D-05 4.22D-04. 3 vectors produced by pass 4 Test12= 1.09D-12 3.33D-08 XBig12= 3.94D-08 3.84D-05. 3 vectors produced by pass 5 Test12= 1.09D-12 3.33D-08 XBig12= 1.23D-10 3.02D-06. 3 vectors produced by pass 6 Test12= 1.09D-12 3.33D-08 XBig12= 4.04D-13 2.45D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 152.5931 Anisotropy = 57.3424 XX= 188.4963 YX= 10.9627 ZX= -12.0095 XY= -4.1415 YY= 136.3938 ZY= -0.7539 XZ= -10.1142 YZ= 0.8228 ZZ= 132.8892 Eigenvalues: 130.6868 136.2711 190.8214 2 C Isotropic = -28.7710 Anisotropy = 181.0672 XX= -98.6037 YX= 5.4167 ZX= 44.1218 XY= -2.2289 YY= -46.2965 ZY= 56.6128 XZ= 45.4463 YZ= 54.9822 ZZ= 58.5871 Eigenvalues: -113.6354 -64.6181 91.9404 3 C Isotropic = 136.7070 Anisotropy = 52.1199 XX= 154.8306 YX= 12.1845 ZX= -9.1109 XY= 32.3526 YY= 122.4492 ZY= -3.4973 XZ= -17.1307 YZ= -7.8995 ZZ= 132.8410 Eigenvalues: 111.0651 127.6022 171.4536 4 C Isotropic = 53.1706 Anisotropy = 148.9270 XX= 14.0911 YX= 49.4195 ZX= -1.1978 XY= 40.2279 YY= 7.5735 ZY= -28.2503 XZ= -31.3529 YZ= -42.5621 ZZ= 137.8472 Eigenvalues: -35.4945 42.5511 152.4553 5 C Isotropic = 29.2849 Anisotropy = 145.6357 XX= -16.0056 YX= 57.8170 ZX= -10.1363 XY= 49.9962 YY= -14.6284 ZY= -15.5835 XZ= -14.2618 YZ= -32.6260 ZZ= 118.4888 Eigenvalues: -69.6024 31.0818 126.3754 6 C Isotropic = 31.9716 Anisotropy = 195.6166 XX= -54.6428 YX= 16.4108 ZX= 5.2790 XY= 23.5464 YY= 30.3492 ZY= 60.0586 XZ= 17.5930 YZ= 84.9739 ZZ= 120.2083 Eigenvalues: -59.2810 -7.1869 162.3826 7 C Isotropic = 50.0848 Anisotropy = 171.4835 XX= -2.4721 YX= -39.7567 ZX= 37.0352 XY= -41.7253 YY= 35.6812 ZY= 66.1722 XZ= 15.2278 YZ= 89.9688 ZZ= 117.0453 Eigenvalues: -55.6787 41.5260 164.4071 8 C Isotropic = 50.0467 Anisotropy = 182.4068 XX= 36.7815 YX= 25.1572 ZX= -0.4595 XY= 23.9735 YY= -14.3544 ZY= 86.9909 XZ= -0.5315 YZ= 91.8048 ZZ= 127.7128 Eigenvalues: -62.5502 41.0390 171.6512 9 C Isotropic = 51.3550 Anisotropy = 182.7156 XX= -49.2751 YX= 33.4322 ZX= 2.5370 XY= 35.2874 YY= 53.2217 ZY= 52.8128 XZ= 9.0464 YZ= 47.8620 ZZ= 150.1186 Eigenvalues: -60.1637 41.0634 173.1655 10 C Isotropic = 50.9682 Anisotropy = 182.0208 XX= -12.4093 YX= -41.3400 ZX= 35.0914 XY= -39.7736 YY= 28.5599 ZY= 69.6987 XZ= 33.8680 YZ= 70.7832 ZZ= 136.7539 Eigenvalues: -61.3063 41.8954 172.3154 11 C Isotropic = 48.6041 Anisotropy = 180.5353 XX= 30.2611 YX= 15.8045 ZX= 3.6451 XY= 12.6553 YY= -13.4620 ZY= 81.5590 XZ= -7.7906 YZ= 88.8483 ZZ= 129.0131 Eigenvalues: -55.4977 32.3490 168.9609 12 H Isotropic = 24.9996 Anisotropy = 11.8597 XX= 32.2300 YX= -2.2671 ZX= -2.5989 XY= 0.1546 YY= 21.7050 ZY= -0.5957 XZ= -2.5658 YZ= 1.2205 ZZ= 21.0637 Eigenvalues: 20.4900 21.6027 32.9060 13 H Isotropic = 24.5880 Anisotropy = 6.0262 XX= 26.8232 YX= -2.6261 ZX= 0.4133 XY= -2.0165 YY= 25.0785 ZY= -1.6221 XZ= 0.0964 YZ= -1.3901 ZZ= 21.8624 Eigenvalues: 21.1831 23.9756 28.6055 14 H Isotropic = 24.4751 Anisotropy = 4.6869 XX= 24.6342 YX= 0.4764 ZX= -0.5813 XY= 1.0244 YY= 26.2242 ZY= -2.2105 XZ= -0.3296 YZ= -2.4104 ZZ= 22.5670 Eigenvalues: 21.4468 24.3788 27.5998 15 H Isotropic = 24.3290 Anisotropy = 5.5202 XX= 27.9229 YX= 0.0027 ZX= -0.5331 XY= 0.3093 YY= 23.6234 ZY= -1.0276 XZ= -0.8384 YZ= -0.7643 ZZ= 21.4406 Eigenvalues: 21.0683 23.9096 28.0091 16 H Isotropic = 23.8194 Anisotropy = 8.3799 XX= 25.9909 YX= -3.4226 ZX= 1.7528 XY= -2.5925 YY= 23.7926 ZY= -0.9300 XZ= 2.8221 YZ= -3.6153 ZZ= 21.6747 Eigenvalues: 20.1936 21.8585 29.4060 17 C Isotropic = 34.4319 Anisotropy = 193.5798 XX= 131.0082 YX= 47.2609 ZX= -44.8372 XY= 47.2039 YY= -52.0299 ZY= -22.2729 XZ= -54.4238 YZ= -26.2136 ZZ= 24.3174 Eigenvalues: -65.3543 5.1649 163.4851 18 C Isotropic = 47.0369 Anisotropy = 173.0242 XX= 134.1528 YX= 13.0825 ZX= -58.6717 XY= 17.7566 YY= 30.3062 ZY= -43.1501 XZ= -64.5140 YZ= -48.9720 ZZ= -23.3483 Eigenvalues: -61.4858 40.2102 162.3864 19 C Isotropic = 51.1737 Anisotropy = 182.2551 XX= 127.5403 YX= 51.9253 ZX= -74.2805 XY= 53.3277 YY= 17.9143 ZY= 29.2911 XZ= -76.9892 YZ= 28.1284 ZZ= 8.0666 Eigenvalues: -60.9613 41.8053 172.6772 20 C Isotropic = 51.3513 Anisotropy = 184.6885 XX= 142.5057 YX= 49.8479 ZX= -43.3687 XY= 47.4790 YY= -45.4605 ZY= -25.9397 XZ= -43.4466 YZ= -26.7221 ZZ= 57.0086 Eigenvalues: -59.5324 39.1093 174.4769 21 C Isotropic = 50.0651 Anisotropy = 184.8444 XX= 138.8797 YX= 16.5457 ZX= -68.7806 XY= 17.3684 YY= 29.0781 ZY= -50.8721 XZ= -69.7606 YZ= -48.3696 ZZ= -17.7626 Eigenvalues: -62.7705 39.6711 173.2947 22 C Isotropic = 47.2124 Anisotropy = 181.9117 XX= 121.1211 YX= 44.7138 ZX= -77.5924 XY= 51.0524 YY= 14.7598 ZY= 17.0786 XZ= -80.0224 YZ= 26.8588 ZZ= 5.7564 Eigenvalues: -58.9500 32.1004 168.4869 23 H Isotropic = 24.6489 Anisotropy = 9.5563 XX= 21.8688 YX= -0.6901 ZX= 0.5657 XY= -1.4200 YY= 27.4429 ZY= 4.0111 XZ= -1.4320 YZ= 5.2677 ZZ= 24.6349 Eigenvalues: 21.0739 21.8530 31.0198 24 H Isotropic = 24.3654 Anisotropy = 5.3589 XX= 22.4040 YX= -1.8341 ZX= 1.2719 XY= -2.0833 YY= 27.1543 ZY= -0.6437 XZ= 0.8676 YZ= 0.1697 ZZ= 23.5379 Eigenvalues: 21.3065 23.8517 27.9380 25 H Isotropic = 24.3616 Anisotropy = 4.3241 XX= 22.5864 YX= -0.3748 ZX= 2.2418 XY= -0.7250 YY= 24.2538 ZY= 0.0660 XZ= 2.0666 YZ= 0.2404 ZZ= 26.2445 Eigenvalues: 21.4752 24.3652 27.2443 26 H Isotropic = 24.2669 Anisotropy = 5.0468 XX= 21.9444 YX= -0.3539 ZX= 0.9219 XY= -0.4595 YY= 26.7254 ZY= 1.8806 XZ= 0.9264 YZ= 1.6798 ZZ= 24.1310 Eigenvalues: 21.3901 23.7792 27.6315 27 H Isotropic = 24.3328 Anisotropy = 7.9584 XX= 22.4336 YX= -0.7407 ZX= -0.0811 XY= -1.6434 YY= 27.9207 ZY= -2.6320 XZ= 1.5789 YZ= -3.6060 ZZ= 22.6441 Eigenvalues: 21.1665 22.1934 29.6384 28 H Isotropic = 25.0932 Anisotropy = 7.0744 XX= 28.2805 YX= 1.8733 ZX= 1.1116 XY= 2.1477 YY= 24.2860 ZY= -0.8273 XZ= 3.8368 YZ= 0.2898 ZZ= 22.7132 Eigenvalues: 21.3970 24.0732 29.8095 29 H Isotropic = 28.6321 Anisotropy = 5.6625 XX= 30.3770 YX= 1.9695 ZX= 1.8338 XY= 0.3482 YY= 25.9755 ZY= 0.6712 XZ= 2.9095 YZ= -1.9168 ZZ= 29.5437 Eigenvalues: 25.2836 28.2055 32.4071 30 H Isotropic = 28.4132 Anisotropy = 9.3875 XX= 32.3604 YX= 5.2885 ZX= 0.2500 XY= 1.7940 YY= 29.2211 ZY= 0.3372 XZ= -1.2326 YZ= 0.1390 ZZ= 23.6581 Eigenvalues: 23.5853 26.9828 34.6715 31 O Isotropic = -311.3574 Anisotropy = 984.5990 XX= -439.0384 YX= 224.1197 ZX= 100.0327 XY= 212.3356 YY= -667.8350 ZY= 362.4520 XZ= 102.0091 YZ= 360.0437 ZZ= 172.8011 Eigenvalues: -872.1030 -407.0112 345.0419 32 H Isotropic = 30.1090 Anisotropy = 7.3652 XX= 31.9492 YX= 5.3711 ZX= -1.7350 XY= 0.7363 YY= 31.1848 ZY= -1.0257 XZ= -0.3799 YZ= -1.7472 ZZ= 27.1930 Eigenvalues: 26.7556 28.5522 35.0191 33 H Isotropic = 30.0558 Anisotropy = 3.8407 XX= 29.9428 YX= 0.2886 ZX= -1.6808 XY= 0.8643 YY= 30.0510 ZY= 1.1455 XZ= -2.7080 YZ= 2.3032 ZZ= 30.1737 Eigenvalues: 26.9818 30.5694 32.6163 34 H Isotropic = 29.7266 Anisotropy = 3.9337 XX= 31.7279 YX= -0.2292 ZX= 2.1995 XY= 1.7916 YY= 28.3423 ZY= -1.5524 XZ= 0.6363 YZ= -2.2034 ZZ= 29.1096 Eigenvalues: 26.3806 30.4502 32.3490 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.11920 -10.26870 -10.19025 -10.18891 -10.18832 Alpha occ. eigenvalues -- -10.18513 -10.18168 -10.18097 -10.18080 -10.18033 Alpha occ. eigenvalues -- -10.18000 -10.17937 -10.17589 -10.17399 -10.17364 Alpha occ. eigenvalues -- -10.17310 -10.17266 -10.17212 -1.05442 -0.87724 Alpha occ. eigenvalues -- -0.86013 -0.82131 -0.78349 -0.75685 -0.75365 Alpha occ. eigenvalues -- -0.74848 -0.74407 -0.69665 -0.62889 -0.61673 Alpha occ. eigenvalues -- -0.60597 -0.60215 -0.55866 -0.54123 -0.52334 Alpha occ. eigenvalues -- -0.51000 -0.48368 -0.47600 -0.47274 -0.46430 Alpha occ. eigenvalues -- -0.45841 -0.45077 -0.44610 -0.43450 -0.43067 Alpha occ. eigenvalues -- -0.42347 -0.42163 -0.41195 -0.39586 -0.38216 Alpha occ. eigenvalues -- -0.37650 -0.37123 -0.36397 -0.35937 -0.35474 Alpha occ. eigenvalues -- -0.34541 -0.33533 -0.29394 -0.26760 -0.26527 Alpha occ. eigenvalues -- -0.25952 -0.25640 -0.22662 Alpha virt. eigenvalues -- -0.04219 -0.02906 -0.02569 -0.02194 -0.01027 Alpha virt. eigenvalues -- -0.00673 0.00642 0.01009 0.01896 0.02497 Alpha virt. eigenvalues -- 0.02831 0.03311 0.03591 0.03876 0.03972 Alpha virt. eigenvalues -- 0.04760 0.05064 0.05443 0.05686 0.06151 Alpha virt. eigenvalues -- 0.06887 0.07268 0.07307 0.07654 0.08680 Alpha virt. eigenvalues -- 0.09081 0.09754 0.09866 0.10158 0.10399 Alpha virt. eigenvalues -- 0.10820 0.11382 0.11939 0.12487 0.12576 Alpha virt. eigenvalues -- 0.12945 0.13056 0.13443 0.14194 0.14470 Alpha virt. eigenvalues -- 0.14635 0.15118 0.15623 0.15802 0.15968 Alpha virt. eigenvalues -- 0.16150 0.16606 0.17047 0.17575 0.18293 Alpha virt. eigenvalues -- 0.18532 0.18888 0.19144 0.19210 0.19736 Alpha virt. eigenvalues -- 0.19844 0.20006 0.20157 0.20651 0.20884 Alpha virt. eigenvalues -- 0.21124 0.21612 0.21893 0.22014 0.22362 Alpha virt. eigenvalues -- 0.22631 0.22681 0.23242 0.23421 0.23861 Alpha virt. eigenvalues -- 0.24131 0.24340 0.24875 0.25150 0.25405 Alpha virt. eigenvalues -- 0.25745 0.25906 0.26103 0.26476 0.26944 Alpha virt. eigenvalues -- 0.27802 0.27818 0.28045 0.28399 0.28625 Alpha virt. eigenvalues -- 0.29435 0.29544 0.30365 0.30668 0.30858 Alpha virt. eigenvalues -- 0.31403 0.31716 0.31900 0.32414 0.32732 Alpha virt. eigenvalues -- 0.33310 0.33627 0.34261 0.34415 0.35038 Alpha virt. eigenvalues -- 0.35929 0.36198 0.37274 0.38602 0.39362 Alpha virt. eigenvalues -- 0.39934 0.41839 0.42946 0.43679 0.44786 Alpha virt. eigenvalues -- 0.45308 0.46222 0.47040 0.48556 0.49378 Alpha virt. eigenvalues -- 0.49983 0.50383 0.50774 0.51102 0.51337 Alpha virt. eigenvalues -- 0.51867 0.52300 0.52908 0.53464 0.53565 Alpha virt. eigenvalues -- 0.54592 0.55081 0.55239 0.55714 0.56193 Alpha virt. eigenvalues -- 0.56527 0.57599 0.58430 0.58544 0.59352 Alpha virt. eigenvalues -- 0.60054 0.61014 0.61318 0.61809 0.62046 Alpha virt. eigenvalues -- 0.62667 0.62892 0.63690 0.63871 0.64150 Alpha virt. eigenvalues -- 0.64458 0.64605 0.65054 0.65577 0.65690 Alpha virt. eigenvalues -- 0.65931 0.66407 0.66976 0.67857 0.68474 Alpha virt. eigenvalues -- 0.68757 0.69123 0.69951 0.70485 0.70609 Alpha virt. eigenvalues -- 0.71464 0.71615 0.72227 0.72417 0.73241 Alpha virt. eigenvalues -- 0.74042 0.74331 0.75009 0.75847 0.76166 Alpha virt. eigenvalues -- 0.76629 0.77419 0.77521 0.77713 0.78253 Alpha virt. eigenvalues -- 0.78665 0.79468 0.80164 0.80337 0.80960 Alpha virt. eigenvalues -- 0.81100 0.81623 0.81907 0.82150 0.82794 Alpha virt. eigenvalues -- 0.83065 0.83401 0.84421 0.84679 0.85958 Alpha virt. eigenvalues -- 0.86103 0.86974 0.87136 0.88825 0.88969 Alpha virt. eigenvalues -- 0.90157 0.90667 0.91229 0.93834 0.94825 Alpha virt. eigenvalues -- 0.95269 0.95407 0.96451 0.98487 0.99034 Alpha virt. eigenvalues -- 1.00452 1.01964 1.02481 1.03460 1.04645 Alpha virt. eigenvalues -- 1.04985 1.07403 1.08006 1.08420 1.09024 Alpha virt. eigenvalues -- 1.10677 1.11015 1.12109 1.13230 1.15638 Alpha virt. eigenvalues -- 1.15931 1.16692 1.18076 1.19048 1.19605 Alpha virt. eigenvalues -- 1.20660 1.21223 1.21967 1.22307 1.23400 Alpha virt. eigenvalues -- 1.24339 1.24836 1.25456 1.26215 1.27451 Alpha virt. eigenvalues -- 1.28240 1.28874 1.29648 1.30597 1.31665 Alpha virt. eigenvalues -- 1.32452 1.32728 1.33252 1.34211 1.34411 Alpha virt. eigenvalues -- 1.35296 1.35862 1.36488 1.37580 1.37949 Alpha virt. eigenvalues -- 1.38830 1.39783 1.40360 1.41478 1.43204 Alpha virt. eigenvalues -- 1.43966 1.45190 1.45765 1.48076 1.49120 Alpha virt. eigenvalues -- 1.49763 1.51640 1.53042 1.53969 1.54153 Alpha virt. eigenvalues -- 1.55022 1.55872 1.56715 1.57761 1.58416 Alpha virt. eigenvalues -- 1.59074 1.61789 1.62860 1.62981 1.64520 Alpha virt. eigenvalues -- 1.65725 1.67019 1.67539 1.68393 1.70225 Alpha virt. eigenvalues -- 1.70622 1.73412 1.73819 1.75488 1.78714 Alpha virt. eigenvalues -- 1.79135 1.80117 1.80970 1.81827 1.82411 Alpha virt. eigenvalues -- 1.86662 1.87878 1.89029 1.91103 1.92006 Alpha virt. eigenvalues -- 1.93178 1.95221 1.97259 1.98668 1.99100 Alpha virt. eigenvalues -- 2.01638 2.02360 2.03376 2.07030 2.15287 Alpha virt. eigenvalues -- 2.15652 2.19581 2.20144 2.22782 2.24323 Alpha virt. eigenvalues -- 2.24927 2.25244 2.26812 2.29346 2.31911 Alpha virt. eigenvalues -- 2.32921 2.33826 2.34586 2.35604 2.36138 Alpha virt. eigenvalues -- 2.36475 2.39086 2.41778 2.46817 2.49660 Alpha virt. eigenvalues -- 2.53889 2.54748 2.57714 2.59047 2.61469 Alpha virt. eigenvalues -- 2.63686 2.66027 2.66457 2.67035 2.67212 Alpha virt. eigenvalues -- 2.67662 2.68546 2.69271 2.72611 2.73962 Alpha virt. eigenvalues -- 2.74828 2.75839 2.76466 2.76739 2.77196 Alpha virt. eigenvalues -- 2.77780 2.78691 2.80300 2.83281 2.84340 Alpha virt. eigenvalues -- 2.84880 2.85412 2.85801 2.86940 2.88082 Alpha virt. eigenvalues -- 2.88842 2.90373 2.91788 2.92169 2.93547 Alpha virt. eigenvalues -- 2.93924 2.97728 2.98174 2.98628 2.99837 Alpha virt. eigenvalues -- 3.01246 3.04409 3.08010 3.08908 3.09557 Alpha virt. eigenvalues -- 3.11748 3.12047 3.12547 3.13025 3.13816 Alpha virt. eigenvalues -- 3.14449 3.15620 3.17602 3.19750 3.20702 Alpha virt. eigenvalues -- 3.21007 3.22421 3.23423 3.25613 3.26426 Alpha virt. eigenvalues -- 3.27983 3.28314 3.28925 3.29795 3.30576 Alpha virt. eigenvalues -- 3.31189 3.31458 3.32046 3.32450 3.33502 Alpha virt. eigenvalues -- 3.35072 3.35340 3.36987 3.37661 3.39411 Alpha virt. eigenvalues -- 3.40385 3.41039 3.41803 3.43532 3.44910 Alpha virt. eigenvalues -- 3.46066 3.46341 3.47650 3.48359 3.49224 Alpha virt. eigenvalues -- 3.49981 3.50642 3.50760 3.51543 3.53526 Alpha virt. eigenvalues -- 3.54231 3.55442 3.56343 3.56966 3.58147 Alpha virt. eigenvalues -- 3.58370 3.59085 3.59397 3.60175 3.60780 Alpha virt. eigenvalues -- 3.61486 3.62618 3.63195 3.64060 3.64941 Alpha virt. eigenvalues -- 3.65917 3.66813 3.67851 3.68577 3.69437 Alpha virt. eigenvalues -- 3.71734 3.73265 3.74275 3.75594 3.75983 Alpha virt. eigenvalues -- 3.76617 3.76729 3.78108 3.79050 3.80349 Alpha virt. eigenvalues -- 3.81610 3.81976 3.84923 3.85462 3.86524 Alpha virt. eigenvalues -- 3.87459 3.88292 3.90413 3.90953 3.92174 Alpha virt. eigenvalues -- 3.92955 3.93770 3.95353 3.95803 3.96291 Alpha virt. eigenvalues -- 3.97046 3.98043 3.99284 4.00935 4.03885 Alpha virt. eigenvalues -- 4.05668 4.11696 4.13857 4.17247 4.19275 Alpha virt. eigenvalues -- 4.20958 4.21902 4.22819 4.27126 4.29208 Alpha virt. eigenvalues -- 4.30942 4.43268 4.49749 4.53662 4.55054 Alpha virt. eigenvalues -- 4.56117 4.60367 4.63387 4.70364 4.78393 Alpha virt. eigenvalues -- 4.82711 4.84097 4.98735 5.07639 5.09452 Alpha virt. eigenvalues -- 5.29680 5.30733 5.33355 6.00294 6.82923 Alpha virt. eigenvalues -- 6.86131 7.07074 7.23355 7.25599 23.66901 Alpha virt. eigenvalues -- 23.72902 23.87143 23.92884 23.97279 24.00446 Alpha virt. eigenvalues -- 24.00696 24.01688 24.02737 24.06659 24.09272 Alpha virt. eigenvalues -- 24.10852 24.12436 24.13369 24.16601 24.18264 Alpha virt. eigenvalues -- 24.38860 50.00999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.831921 -0.213629 0.163531 -0.147353 -0.214087 -0.007692 2 C -0.213629 5.501833 -0.589533 0.725365 -0.111593 -0.057179 3 C 0.163531 -0.589533 8.729616 -3.026425 0.435220 -0.036136 4 C -0.147353 0.725365 -3.026425 13.306775 -4.176019 -1.163254 5 C -0.214087 -0.111593 0.435220 -4.176019 10.539367 0.081352 6 C -0.007692 -0.057179 -0.036136 -1.163254 0.081352 8.211279 7 C -0.004917 -0.015030 0.368927 -0.784878 0.482627 -0.234903 8 C -0.002045 0.010214 0.012731 -0.384790 0.486904 -0.086371 9 C 0.000664 0.001246 0.003634 0.059017 -0.212934 -0.544435 10 C -0.002497 -0.008398 -0.044945 -0.168225 0.151652 -0.223327 11 C 0.000561 -0.001079 -0.353012 1.158321 -1.173275 -0.568210 12 H 0.000001 0.000073 -0.002731 0.006701 -0.034338 -0.023561 13 H -0.000000 -0.000003 -0.000154 -0.002044 -0.001663 0.025406 14 H -0.000000 -0.000005 -0.000025 -0.000762 0.000010 0.002325 15 H 0.000002 0.000056 0.000021 0.001722 0.005325 0.004522 16 H 0.000019 0.001395 -0.015410 0.004665 -0.025388 -0.082369 17 C -0.000549 0.081890 -0.331387 0.949197 -0.837975 -0.405396 18 C 0.007091 -0.056505 0.235651 -0.348546 -0.526349 0.498701 19 C 0.014010 -0.016831 0.061494 0.461065 -0.179450 -0.357507 20 C -0.000370 0.001676 0.063155 -0.218206 -0.025105 0.083978 21 C 0.000608 0.011193 -0.154121 0.329313 0.125955 -0.165380 22 C -0.007811 0.046312 0.120795 -1.052719 0.974215 0.056716 23 H -0.000165 -0.000439 -0.002415 -0.023758 -0.016903 0.021228 24 H -0.000001 0.000015 0.000206 0.000827 0.003593 0.001652 25 H 0.000002 -0.000024 -0.000092 0.000442 -0.002145 0.000160 26 H -0.000060 -0.000080 -0.001084 -0.000940 0.007977 0.002528 27 H 0.000315 0.001929 0.001945 0.014993 -0.050289 0.003316 28 H 0.003094 -0.008161 -0.053833 0.490183 -0.096771 -0.038870 29 H -0.013975 -0.059681 0.469114 -0.061008 0.002318 0.010175 30 H 0.028825 -0.053349 0.466315 -0.056734 -0.056628 -0.026141 31 O -0.044186 0.433332 -0.013247 0.068779 -0.151191 0.021649 32 H 0.454796 -0.076280 -0.001617 0.006905 -0.004072 -0.000177 33 H 0.374783 -0.002633 -0.005610 0.003878 -0.008018 -0.000772 34 H 0.367827 -0.034159 0.016470 -0.008623 0.017668 0.000649 7 8 9 10 11 12 1 C -0.004917 -0.002045 0.000664 -0.002497 0.000561 0.000001 2 C -0.015030 0.010214 0.001246 -0.008398 -0.001079 0.000073 3 C 0.368927 0.012731 0.003634 -0.044945 -0.353012 -0.002731 4 C -0.784878 -0.384790 0.059017 -0.168225 1.158321 0.006701 5 C 0.482627 0.486904 -0.212934 0.151652 -1.173275 -0.034338 6 C -0.234903 -0.086371 -0.544435 -0.223327 -0.568210 -0.023561 7 C 9.626798 -0.436133 0.466715 -1.072657 -2.221890 0.039937 8 C -0.436133 6.579405 0.134936 0.437726 -0.917862 -0.007525 9 C 0.466715 0.134936 5.408741 0.122742 0.389676 0.025690 10 C -1.072657 0.437726 0.122742 6.911446 -0.212134 -0.095787 11 C -2.221890 -0.917862 0.389676 -0.212134 9.918153 0.426169 12 H 0.039937 -0.007525 0.025690 -0.095787 0.426169 0.566480 13 H -0.006364 0.022182 -0.067235 0.424029 -0.059388 -0.005749 14 H 0.013009 -0.053979 0.419498 -0.060261 0.015635 -0.000418 15 H -0.022266 0.410218 -0.067654 0.020215 -0.015468 0.000100 16 H 0.495923 -0.065629 0.029650 -0.006518 0.009727 -0.000450 17 C -0.576453 -0.013397 -0.014615 0.125762 0.465904 0.003600 18 C 0.180004 -0.015701 0.003406 -0.017432 -0.160319 0.009094 19 C -0.146370 -0.019303 0.001233 0.024604 0.259127 -0.003597 20 C 0.046552 0.003539 -0.000235 -0.014095 -0.079981 0.001293 21 C -0.065513 0.024878 -0.007411 0.020027 0.205132 -0.005552 22 C 0.214681 0.029839 -0.002279 -0.049990 -0.445207 -0.003220 23 H 0.003404 0.000315 0.000247 -0.004918 -0.008889 0.000292 24 H 0.000507 -0.000134 0.000067 -0.000712 -0.000639 -0.000008 25 H 0.000024 -0.000009 0.000001 -0.000140 -0.000588 0.000000 26 H 0.000411 0.000035 -0.000015 -0.000090 -0.001454 -0.000011 27 H -0.000838 -0.000743 0.000282 -0.003208 -0.002410 -0.000104 28 H 0.032809 -0.001945 -0.000249 -0.001270 -0.020956 0.000166 29 H 0.001414 -0.000034 0.000028 0.000115 0.001025 -0.000003 30 H 0.008570 0.001183 -0.000175 -0.000224 -0.009527 0.000019 31 O -0.022288 0.002154 0.000460 -0.001262 0.001141 -0.000000 32 H 0.000020 0.000020 -0.000001 0.000001 0.000004 0.000000 33 H 0.000287 0.000023 -0.000001 0.000002 -0.000103 0.000000 34 H -0.000056 -0.000001 -0.000000 0.000007 0.000120 0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000000 0.000002 0.000019 -0.000549 0.007091 2 C -0.000003 -0.000005 0.000056 0.001395 0.081890 -0.056505 3 C -0.000154 -0.000025 0.000021 -0.015410 -0.331387 0.235651 4 C -0.002044 -0.000762 0.001722 0.004665 0.949197 -0.348546 5 C -0.001663 0.000010 0.005325 -0.025388 -0.837975 -0.526349 6 C 0.025406 0.002325 0.004522 -0.082369 -0.405396 0.498701 7 C -0.006364 0.013009 -0.022266 0.495923 -0.576453 0.180004 8 C 0.022182 -0.053979 0.410218 -0.065629 -0.013397 -0.015701 9 C -0.067235 0.419498 -0.067654 0.029650 -0.014615 0.003406 10 C 0.424029 -0.060261 0.020215 -0.006518 0.125762 -0.017432 11 C -0.059388 0.015635 -0.015468 0.009727 0.465904 -0.160319 12 H -0.005749 -0.000418 0.000100 -0.000450 0.003600 0.009094 13 H 0.593198 -0.005832 -0.000431 0.000102 0.002631 0.001967 14 H -0.005832 0.593669 -0.005819 -0.000419 0.000216 -0.000017 15 H -0.000431 -0.005819 0.591272 -0.005889 0.000198 0.000157 16 H 0.000102 -0.000419 -0.005889 0.555092 -0.002999 0.001652 17 C 0.002631 0.000216 0.000198 -0.002999 7.053303 0.349845 18 C 0.001967 -0.000017 0.000157 0.001652 0.349845 8.058735 19 C 0.000030 -0.000001 0.000012 -0.000098 0.007277 -0.091058 20 C -0.000049 0.000000 -0.000005 0.000006 -0.521927 0.101820 21 C -0.000272 -0.000081 -0.000038 -0.000397 0.058533 -0.275917 22 C -0.003013 -0.000148 -0.000563 -0.005471 -0.938106 -2.121924 23 H 0.000004 0.000001 -0.000005 0.000015 -0.030086 0.028503 24 H 0.000000 -0.000000 -0.000000 -0.000000 0.006911 -0.006815 25 H -0.000000 0.000000 0.000000 0.000000 -0.002544 0.018547 26 H 0.000000 0.000000 -0.000000 0.000000 0.002840 -0.022720 27 H 0.000000 -0.000000 0.000000 -0.000003 -0.038757 0.439656 28 H 0.000003 -0.000001 0.000100 0.002227 0.011008 0.005927 29 H 0.000000 0.000000 -0.000000 0.000071 -0.043726 0.029008 30 H -0.000000 0.000000 0.000000 -0.000027 0.018512 -0.008684 31 O -0.000000 0.000000 -0.000007 0.001092 -0.003267 0.000314 32 H 0.000000 -0.000000 0.000000 0.000000 0.000657 -0.000139 33 H 0.000000 -0.000000 0.000000 -0.000001 0.000247 0.000378 34 H 0.000000 0.000000 -0.000000 0.000000 -0.001120 0.000984 19 20 21 22 23 24 1 C 0.014010 -0.000370 0.000608 -0.007811 -0.000165 -0.000001 2 C -0.016831 0.001676 0.011193 0.046312 -0.000439 0.000015 3 C 0.061494 0.063155 -0.154121 0.120795 -0.002415 0.000206 4 C 0.461065 -0.218206 0.329313 -1.052719 -0.023758 0.000827 5 C -0.179450 -0.025105 0.125955 0.974215 -0.016903 0.003593 6 C -0.357507 0.083978 -0.165380 0.056716 0.021228 0.001652 7 C -0.146370 0.046552 -0.065513 0.214681 0.003404 0.000507 8 C -0.019303 0.003539 0.024878 0.029839 0.000315 -0.000134 9 C 0.001233 -0.000235 -0.007411 -0.002279 0.000247 0.000067 10 C 0.024604 -0.014095 0.020027 -0.049990 -0.004918 -0.000712 11 C 0.259127 -0.079981 0.205132 -0.445207 -0.008889 -0.000639 12 H -0.003597 0.001293 -0.005552 -0.003220 0.000292 -0.000008 13 H 0.000030 -0.000049 -0.000272 -0.003013 0.000004 0.000000 14 H -0.000001 0.000000 -0.000081 -0.000148 0.000001 -0.000000 15 H 0.000012 -0.000005 -0.000038 -0.000563 -0.000005 -0.000000 16 H -0.000098 0.000006 -0.000397 -0.005471 0.000015 -0.000000 17 C 0.007277 -0.521927 0.058533 -0.938106 -0.030086 0.006911 18 C -0.091058 0.101820 -0.275917 -2.121924 0.028503 -0.006815 19 C 5.986797 0.174616 0.339605 -0.572351 -0.008540 0.017925 20 C 0.174616 5.400130 0.091406 0.606700 0.024816 -0.059741 21 C 0.339605 0.091406 6.348567 -0.893808 -0.105551 0.410968 22 C -0.572351 0.606700 -0.893808 10.169474 0.466687 -0.037111 23 H -0.008540 0.024816 -0.105551 0.466687 0.563220 -0.006002 24 H 0.017925 -0.059741 0.410968 -0.037111 -0.006002 0.588754 25 H -0.066662 0.431696 -0.066778 0.025217 -0.000422 -0.005736 26 H 0.412013 -0.068847 0.022670 -0.016392 0.000096 -0.000428 27 H -0.067093 0.027196 -0.005298 0.022728 -0.000453 0.000099 28 H -0.000287 -0.000370 0.002255 -0.002528 -0.000139 -0.000001 29 H 0.000288 -0.003393 0.003892 -0.024050 0.000019 -0.000001 30 H 0.000718 0.003681 -0.003527 0.026276 -0.000117 -0.000006 31 O 0.001054 -0.000297 0.000615 -0.001758 0.000027 -0.000000 32 H -0.000007 -0.000017 0.000020 -0.000110 -0.000000 0.000000 33 H 0.000154 -0.000017 0.000218 -0.000786 -0.000001 0.000000 34 H -0.000476 0.000082 -0.000186 -0.000048 0.000000 -0.000000 25 26 27 28 29 30 1 C 0.000002 -0.000060 0.000315 0.003094 -0.013975 0.028825 2 C -0.000024 -0.000080 0.001929 -0.008161 -0.059681 -0.053349 3 C -0.000092 -0.001084 0.001945 -0.053833 0.469114 0.466315 4 C 0.000442 -0.000940 0.014993 0.490183 -0.061008 -0.056734 5 C -0.002145 0.007977 -0.050289 -0.096771 0.002318 -0.056628 6 C 0.000160 0.002528 0.003316 -0.038870 0.010175 -0.026141 7 C 0.000024 0.000411 -0.000838 0.032809 0.001414 0.008570 8 C -0.000009 0.000035 -0.000743 -0.001945 -0.000034 0.001183 9 C 0.000001 -0.000015 0.000282 -0.000249 0.000028 -0.000175 10 C -0.000140 -0.000090 -0.003208 -0.001270 0.000115 -0.000224 11 C -0.000588 -0.001454 -0.002410 -0.020956 0.001025 -0.009527 12 H 0.000000 -0.000011 -0.000104 0.000166 -0.000003 0.000019 13 H -0.000000 0.000000 0.000000 0.000003 0.000000 -0.000000 14 H 0.000000 0.000000 -0.000000 -0.000001 0.000000 0.000000 15 H 0.000000 -0.000000 0.000000 0.000100 -0.000000 0.000000 16 H 0.000000 0.000000 -0.000003 0.002227 0.000071 -0.000027 17 C -0.002544 0.002840 -0.038757 0.011008 -0.043726 0.018512 18 C 0.018547 -0.022720 0.439656 0.005927 0.029008 -0.008684 19 C -0.066662 0.412013 -0.067093 -0.000287 0.000288 0.000718 20 C 0.431696 -0.068847 0.027196 -0.000370 -0.003393 0.003681 21 C -0.066778 0.022670 -0.005298 0.002255 0.003892 -0.003527 22 C 0.025217 -0.016392 0.022728 -0.002528 -0.024050 0.026276 23 H -0.000422 0.000096 -0.000453 -0.000139 0.000019 -0.000117 24 H -0.005736 -0.000428 0.000099 -0.000001 -0.000001 -0.000006 25 H 0.590378 -0.005808 -0.000447 0.000000 0.000000 0.000000 26 H -0.005808 0.590623 -0.006262 -0.000002 0.000036 -0.000006 27 H -0.000447 -0.006262 0.573837 -0.000440 -0.000839 -0.001269 28 H 0.000000 -0.000002 -0.000440 0.549413 -0.000510 0.007219 29 H 0.000000 0.000036 -0.000839 -0.000510 0.585220 -0.039922 30 H 0.000000 -0.000006 -0.001269 0.007219 -0.039922 0.545087 31 O -0.000000 0.000000 -0.000024 -0.004732 -0.003098 -0.000660 32 H 0.000000 -0.000000 0.000001 0.000017 -0.000405 0.000337 33 H -0.000000 0.000000 0.000001 -0.000017 0.000376 -0.000196 34 H -0.000000 0.000000 -0.000006 0.000030 0.002214 -0.000391 31 32 33 34 1 C -0.044186 0.454796 0.374783 0.367827 2 C 0.433332 -0.076280 -0.002633 -0.034159 3 C -0.013247 -0.001617 -0.005610 0.016470 4 C 0.068779 0.006905 0.003878 -0.008623 5 C -0.151191 -0.004072 -0.008018 0.017668 6 C 0.021649 -0.000177 -0.000772 0.000649 7 C -0.022288 0.000020 0.000287 -0.000056 8 C 0.002154 0.000020 0.000023 -0.000001 9 C 0.000460 -0.000001 -0.000001 -0.000000 10 C -0.001262 0.000001 0.000002 0.000007 11 C 0.001141 0.000004 -0.000103 0.000120 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 H -0.000007 0.000000 0.000000 -0.000000 16 H 0.001092 0.000000 -0.000001 0.000000 17 C -0.003267 0.000657 0.000247 -0.001120 18 C 0.000314 -0.000139 0.000378 0.000984 19 C 0.001054 -0.000007 0.000154 -0.000476 20 C -0.000297 -0.000017 -0.000017 0.000082 21 C 0.000615 0.000020 0.000218 -0.000186 22 C -0.001758 -0.000110 -0.000786 -0.000048 23 H 0.000027 -0.000000 -0.000001 0.000000 24 H -0.000000 0.000000 0.000000 -0.000000 25 H -0.000000 0.000000 -0.000000 -0.000000 26 H 0.000000 -0.000000 0.000000 0.000000 27 H -0.000024 0.000001 0.000001 -0.000006 28 H -0.004732 0.000017 -0.000017 0.000030 29 H -0.003098 -0.000405 0.000376 0.002214 30 H -0.000660 0.000337 -0.000196 -0.000391 31 O 8.122505 0.004989 0.000146 0.004200 32 H 0.004989 0.515743 -0.022220 -0.024736 33 H 0.000146 -0.022220 0.540384 -0.027755 34 H 0.004200 -0.024736 -0.027755 0.556757 Mulliken charges: 1 1 C -0.588715 2 C 0.488062 3 C -0.517047 4 C 0.036135 5 C 0.590012 6 C 0.996044 7 C -0.372060 8 C -0.150705 9 C -0.150692 10 C -0.250239 11 C -0.598308 12 H 0.103439 13 H 0.082644 14 H 0.083406 15 H 0.084224 16 H 0.109434 17 C 0.623773 18 C -0.319316 19 C -0.232390 20 C -0.069688 21 C -0.246028 22 C -0.580246 23 H 0.099929 24 H 0.085813 25 H 0.084928 26 H 0.084973 27 H 0.092185 28 H 0.126633 29 H 0.145331 30 H 0.150837 31 O -0.416438 32 H 0.146270 33 H 0.147251 34 H 0.130549 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.164645 2 C 0.488062 3 C -0.220878 4 C 0.162767 5 C 0.590012 6 C 0.996044 7 C -0.262627 8 C -0.066480 9 C -0.067286 10 C -0.167595 11 C -0.494869 17 C 0.623773 18 C -0.227130 19 C -0.147417 20 C 0.015239 21 C -0.160215 22 C -0.480317 31 O -0.416438 Electronic spatial extent (au): = 5310.1859 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2314 Y= 2.6114 Z= -0.6269 Tot= 2.9545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.9627 YY= -110.9568 ZZ= -105.3309 XY= -5.8035 XZ= 4.1177 YZ= 0.8956 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7874 YY= -7.2067 ZZ= -1.5808 XY= -5.8035 XZ= 4.1177 YZ= 0.8956 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.2009 YYY= 46.3176 ZZZ= 3.1176 XYY= 19.0489 XXY= -13.6147 XXZ= -9.0725 XZZ= -16.4196 YZZ= 5.8254 YYZ= 2.7691 XYZ= -8.2402 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3648.5960 YYYY= -2879.4123 ZZZZ= -441.6641 XXXY= 50.3327 XXXZ= -15.2448 YYYX= -142.1903 YYYZ= 22.1139 ZZZX= 16.1490 ZZZY= 4.0949 XXYY= -1187.8537 XXZZ= -763.1785 YYZZ= -538.1757 XXYZ= -26.0184 YYXZ= 55.5976 ZZXY= 22.4160 N-N= 1.179373294437D+03 E-N=-4.061607707956D+03 KE= 7.297131689459D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\C17H16O1\ESSELMAN\15-Apr- 2026\0\\#N B3LYP/6-311+G(2d,p) NMR\\C17H16O 5,5-diphenylpent-4-en-2-on e\\0,1\C\C,1,1.514167628\C,2,1.529218391,1,115.7615412\C,3,1.496294322 ,2,113.572643,1,167.6140936,0\C,4,1.342167895,3,127.1279994,2,-136.667 702,0\C,5,1.489747863,4,120.3142496,3,175.2606878,0\C,6,1.40129531,5,1 21.2422219,4,-36.21689717,0\C,7,1.38933867,6,120.939476,5,178.3139198, 0\C,8,1.391533068,7,120.315702,6,0.32261432,0\C,9,1.391089447,8,119.41 08059,7,0.34973952,0\C,10,1.389680558,9,120.2727832,8,-0.15182709,0\H, 11,1.083184341,10,119.5265348,9,179.9269784,0\H,10,1.083822629,9,120.0 778768,8,179.8251393,0\H,9,1.083525775,8,120.2849977,7,179.7636219,0\H ,8,1.083807166,7,119.6112321,6,179.5890398,0\H,7,1.083171922,6,119.408 3199,11,177.6246458,0\C,5,1.492848998,4,122.5475367,3,-4.67015215,0\C, 17,1.39835992,5,121.402674,4,-57.53011305,0\C,18,1.391819963,17,120.95 07538,5,179.786598,0\C,19,1.390244972,18,120.145685,17,-0.14455443,0\C ,20,1.392349378,19,119.5246384,18,0.46308569,0\C,21,1.389311834,20,120 .2373946,19,0.059483,0\H,22,1.083671643,21,119.8011489,20,179.3874866, 0\H,21,1.083745422,20,120.0473151,19,179.8509789,0\H,20,1.083511179,19 ,120.2445432,18,-179.935912,0\H,19,1.083834647,18,119.7496021,17,179.5 016691,0\H,18,1.083686272,17,119.2628069,22,178.2899013,0\H,4,1.083804 748,3,114.4543118,2,40.77417484,0\H,3,1.101111742,2,105.105108,1,-70.9 5640157,0\H,3,1.092503255,2,109.063397,1,41.4066186,0\O,2,1.209536029, 1,121.7638684,3,-179.5317951,0\H,1,1.088429176,2,110.0554078,3,167.875 4546,0\H,1,1.094564807,2,109.1424963,3,-72.39651429,0\H,1,1.09295173,2 ,111.1870056,3,45.40663202,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-7 32.8700754\RMSD=3.393e-09\Dipole=0.9596416,0.0560883,-0.6535255\Quadru pole=-6.3410077,-0.4190266,6.7600343,-1.7451234,-3.0777168,3.0429888\P G=C01 [X(C17H16O1)]\\@ The archive entry for this job was punched. ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592. Job cpu time: 0 days 1 hours 31 minutes 25.6 seconds. Elapsed time: 0 days 0 hours 5 minutes 59.8 seconds. File lengths (MBytes): RWF= 196 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 15 22:51:54 2026.