Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PW6B95D3_opt_acetone_NMR.com Output=isavuconazole_2113413_PW6B95D3_opt_acetone_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-92496.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 92498. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, 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 A.03, 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, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 4-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ----------------------------------------------------------------- # PW6B95D3/6-31g(d,p) nosymm NMR=GIAO scrf(cpcm, solvent=acetone) ----------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,72=19,74=-76/1,2,3,8; 4//1; 5/5=2,38=5,53=19/2; 8/6=1,10=90,11=11/1; 10/13=100,31=1,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.2343 5.34232 7.76246 F -0.19856 7.36274 1.42152 F 2.99869 10.10056 4.84768 O 2.76137 5.89794 5.08992 H 1.81786 5.70748 5.02125 N 4.87359 6.2276 1.52751 N 4.81975 8.2342 2.56155 N 4.70505 7.23119 3.45993 N 1.9038 7.7153 8.7668 N -0.13703 9.17343 15.92266 C 4.92196 7.57999 1.42305 C 4.72733 6.04699 2.82448 C 4.44273 7.51302 4.84643 C 2.94831 7.29098 5.17366 C 2.06076 8.05627 4.14932 C 1.2774 7.34546 3.24115 C 0.55253 8.05522 2.30146 C 0.5339 9.44713 2.27853 C 1.34342 10.15089 3.15219 C 2.09972 9.44202 4.04077 C 2.59426 7.81943 6.50091 C 2.23504 7.10353 7.62165 C 1.79306 5.50151 9.37424 C 1.66024 6.84627 9.74906 C 1.27756 7.32346 11.0832 C 1.08014 6.43897 12.14653 C 0.71623 6.9107 13.39387 C 0.54561 8.28347 13.59149 C 0.74273 9.17697 12.53429 C 1.10606 8.6952 11.2918 C 0.16895 8.77464 14.87838 H 5.04244 8.09579 0.48497 H 4.63779 5.10914 3.34417 H 1.25982 6.26684 3.20868 H -0.15651 9.93427 1.59649 H 2.60395 8.89341 6.62075 H 1.64114 4.62763 9.98584 H 1.2126 5.37537 12.01243 H 0.56508 6.2242 14.21357 H 0.61 10.23711 12.69203 H 1.26009 9.37541 10.46762 H 4.72155 8.54348 5.03035 H 5.03033 6.84849 5.47637 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234302 5.342315 7.762459 2 9 0 -0.198564 7.362743 1.421520 3 9 0 2.998687 10.100563 4.847679 4 8 0 2.761370 5.897940 5.089917 5 1 0 1.817864 5.707475 5.021251 6 7 0 4.873588 6.227600 1.527510 7 7 0 4.819748 8.234201 2.561548 8 7 0 4.705050 7.231194 3.459930 9 7 0 1.903804 7.715301 8.766796 10 7 0 -0.137033 9.173427 15.922656 11 6 0 4.921958 7.579991 1.423053 12 6 0 4.727332 6.046985 2.824482 13 6 0 4.442726 7.513023 4.846433 14 6 0 2.948309 7.290980 5.173660 15 6 0 2.060759 8.056269 4.149317 16 6 0 1.277396 7.345455 3.241153 17 6 0 0.552533 8.055219 2.301455 18 6 0 0.533896 9.447130 2.278533 19 6 0 1.343419 10.150885 3.152193 20 6 0 2.099716 9.442019 4.040772 21 6 0 2.594260 7.819432 6.500906 22 6 0 2.235038 7.103525 7.621654 23 6 0 1.793061 5.501511 9.374239 24 6 0 1.660239 6.846266 9.749057 25 6 0 1.277558 7.323458 11.083198 26 6 0 1.080143 6.438972 12.146534 27 6 0 0.716226 6.910695 13.393869 28 6 0 0.545612 8.283466 13.591489 29 6 0 0.742725 9.176968 12.534290 30 6 0 1.106062 8.695202 11.291796 31 6 0 0.168952 8.774645 14.878381 32 1 0 5.042444 8.095788 0.484968 33 1 0 4.637785 5.109141 3.344172 34 1 0 1.259821 6.266843 3.208684 35 1 0 -0.156512 9.934271 1.596494 36 1 0 2.603946 8.893405 6.620754 37 1 0 1.641137 4.627630 9.985839 38 1 0 1.212597 5.375374 12.012429 39 1 0 0.565080 6.224202 14.213569 40 1 0 0.609997 10.237113 12.692028 41 1 0 1.260092 9.375414 10.467615 42 1 0 4.721545 8.543483 5.030350 43 1 0 5.030334 6.848485 5.476371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085794 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216283 0.000000 5 H 2.796602 4.445667 4.552328 0.964985 0.000000 6 N 6.828188 5.198703 5.434944 4.154622 4.670568 7 N 6.488221 5.219440 3.467847 4.010946 4.630960 8 N 5.308881 5.312048 3.615356 2.865714 3.618741 9 N 2.597881 7.648355 4.716749 4.190186 4.250630 10 N 9.321452 14.613874 11.547616 11.682371 11.604959 11 C 7.240080 5.125129 4.666939 4.576388 5.107714 12 C 5.576323 5.288097 4.849024 3.003234 3.661429 13 C 4.253506 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828879 1.408020 1.951569 15 C 4.522218 3.609210 2.355113 2.456414 2.517161 16 C 5.036908 2.343037 3.624140 2.777662 2.478676 17 C 6.325406 1.348316 4.080485 4.160329 3.809233 18 C 7.057927 2.369734 3.619762 5.046015 4.812078 19 C 6.720905 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846099 2.389759 2.693053 22 C 1.766830 6.665679 4.154556 2.853095 2.980786 23 C 1.678652 8.406931 6.564645 4.410237 4.357929 24 C 2.556949 8.548086 6.033689 4.880512 4.865577 25 C 3.983415 9.773868 7.039623 6.336657 6.296867 26 C 4.664210 10.840405 8.388167 7.274275 7.200623 27 C 6.039632 12.015753 9.403311 8.611847 8.530069 28 C 6.743859 12.227415 9.261405 9.103683 9.038990 29 C 6.300773 11.299163 8.063894 8.381267 8.345002 30 C 4.997099 10.044891 6.861757 7.002001 6.982328 31 C 8.165960 13.535717 10.506210 10.526637 10.454160 32 H 8.272191 5.374258 5.218171 5.589221 6.056387 33 H 5.035113 5.671471 5.464565 2.681560 3.335049 34 H 4.747761 2.553789 4.517452 2.435113 1.977297 35 H 8.051160 2.577817 4.533557 6.083585 5.787307 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409572 9.176759 7.628671 5.180604 5.083742 38 H 4.371181 10.867767 8.766480 7.112872 7.025184 39 H 6.721670 12.865300 10.424419 9.389950 9.291673 40 H 7.134288 11.659336 8.201116 9.013818 8.989849 41 H 4.953064 9.381384 5.927245 6.577712 6.589975 42 H 4.888586 6.214923 2.329400 3.293134 4.058865 43 H 3.913124 6.636841 3.885724 2.490197 3.439332 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964931 6.875834 6.020313 0.000000 10 N 15.524318 14.281843 13.510647 7.582709 0.000000 11 C 1.357281 1.317045 2.077878 7.940915 15.439265 12 C 1.317630 2.204901 1.344114 6.787244 14.317781 13 C 3.585137 2.425478 1.438969 4.675071 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188211 2.854519 4.632710 12.028709 16 C 4.137483 3.714834 3.436529 5.573321 12.890408 17 C 4.755071 4.278879 4.389132 6.613782 13.684407 18 C 5.455487 4.463163 4.868737 6.853717 13.663351 19 C 5.522124 4.013403 4.463167 6.145719 12.893095 20 C 4.933897 3.323477 3.465962 5.035399 12.093567 21 C 5.697713 4.543498 3.748199 2.371040 9.902658 22 C 6.698342 5.793430 4.841199 1.339902 8.877942 23 C 8.460970 7.939848 6.815463 2.298286 7.751774 24 C 8.848853 7.973026 6.998011 1.333935 6.838069 25 C 10.268569 9.273353 8.358853 2.431346 5.370643 26 C 11.278235 10.444111 9.445880 3.705410 4.818491 27 C 12.592091 11.658891 10.709649 4.844330 3.498967 28 C 12.980661 11.829212 11.002576 5.044320 2.586962 29 C 12.120726 10.815106 10.091088 4.204591 3.500716 30 C 10.752888 9.498485 8.742663 2.823513 4.818594 31 C 14.382865 13.176735 12.383031 6.440760 1.158950 32 H 2.146050 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226703 2.126272 6.608447 14.054735 34 H 3.985875 4.118539 3.586461 5.779736 13.116574 35 H 6.248686 5.346469 5.866328 7.783441 14.346365 36 H 6.180528 4.671347 4.143476 2.546296 9.701379 37 H 9.195215 8.844830 7.665089 3.329981 7.685828 38 H 11.138342 10.512068 9.422661 4.060438 5.615744 39 H 13.397737 12.566300 11.566942 5.803697 3.480211 40 H 12.605589 11.151694 10.537393 4.841582 3.482304 41 H 10.143548 8.745251 8.097720 2.462341 5.634734 42 H 4.201942 2.490037 2.046605 4.752534 11.943406 43 H 4.000446 3.234308 2.078054 4.620980 11.884103 11 12 13 14 15 11 C 0.000000 12 C 2.086142 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198607 1.545853 0.000000 15 C 3.980680 3.592078 2.540640 1.556500 0.000000 16 C 4.079623 3.709676 3.553071 2.555289 1.394158 17 C 4.482110 4.662136 4.680223 3.817508 2.385234 18 C 4.844909 5.426228 5.061011 4.342825 2.786689 19 C 4.733430 5.329189 4.408454 3.852409 2.428219 20 C 4.276056 4.462060 3.140034 2.574978 1.390540 21 C 5.591073 4.605177 2.499599 1.471800 2.422950 22 C 6.772681 5.508236 3.569794 2.556672 3.604888 23 C 8.793829 7.197694 5.618535 4.709741 5.822221 24 C 8.972152 7.615487 5.676488 4.774008 5.742962 25 C 10.327917 9.040836 6.996532 6.141262 7.016347 26 C 11.447904 10.017799 8.108762 7.268902 8.217830 27 C 12.705769 11.337853 9.343889 8.526350 9.411793 28 C 12.950603 11.765078 9.605055 8.810098 9.565663 29 C 11.978143 10.952363 8.692633 7.912043 8.561598 30 C 10.639401 9.582383 7.353474 6.541965 7.234272 31 C 14.320060 13.172526 10.977104 10.203318 10.918233 32 H 1.077296 3.125734 4.440907 5.197783 4.724348 33 H 3.142698 1.075940 2.841388 3.310857 3.996859 34 H 4.280664 3.495652 3.790260 2.785853 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840748 5.198322 2.904270 2.186420 2.665305 37 H 9.633355 7.926172 6.525940 5.653247 6.782082 38 H 11.434797 9.860162 8.145844 7.311019 8.350755 39 H 13.580053 12.127120 10.219610 9.409450 10.338409 40 H 12.354882 11.483818 9.146794 8.406739 8.935251 41 H 9.921538 9.028714 6.722748 5.934720 6.504007 42 H 3.739127 3.331425 1.083242 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149945 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382832 0.000000 18 C 2.428264 1.392224 0.000000 19 C 2.807616 2.396053 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972216 4.267804 2.988247 22 C 4.490479 5.660482 6.077443 5.482469 4.278970 23 C 6.425012 7.621326 8.215987 7.780277 6.638336 24 C 6.538239 7.625966 7.990111 7.385086 6.286143 25 C 7.842076 8.841954 9.087637 8.420185 7.400001 26 C 8.953571 9.990806 10.330772 9.733745 8.704091 27 C 10.177503 11.152506 11.402519 10.760303 9.787853 28 C 10.418485 11.292343 11.372652 10.634973 9.745444 29 C 9.486976 10.295893 10.261440 9.451618 8.605320 30 C 8.164804 9.030072 9.062653 8.272151 7.356795 31 C 11.776940 12.603324 12.623058 11.864944 11.028463 32 H 4.726007 4.843611 5.036865 5.002029 4.807882 33 H 4.037812 5.143532 6.065941 6.025686 5.069603 34 H 1.079244 2.126408 3.392105 3.885352 3.388146 35 H 3.385700 2.128509 1.085885 2.171846 3.362644 36 H 3.946845 4.854606 4.842169 3.898859 2.685430 37 H 7.280774 8.484290 9.157299 8.791684 7.663710 38 H 8.990033 10.095557 10.573011 10.066102 8.992880 39 H 11.052534 12.052022 12.362577 11.763447 10.779390 40 H 9.905864 10.617343 10.443694 9.568375 8.814515 41 H 7.506183 8.302393 8.221531 7.356881 6.481799 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377548 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517091 2.218653 1.402318 0.000000 25 C 4.793443 3.598253 2.550642 1.467682 0.000000 26 C 6.005942 4.716985 3.012093 2.500059 1.397130 27 C 7.201788 5.971804 4.393495 3.765630 2.413435 28 C 7.395178 6.315485 5.203902 4.251143 2.783682 29 C 6.455448 5.537161 4.959648 3.745868 2.413962 30 C 5.092576 4.156677 3.787962 2.470976 1.398072 31 C 8.773633 7.727965 6.606566 5.679133 4.211694 32 H 6.500884 7.732943 9.813659 9.941024 11.273568 33 H 4.635369 5.296000 6.678931 7.273647 8.722778 34 H 3.876853 4.596236 6.235715 6.578187 7.945107 35 H 6.007707 7.073555 9.162069 8.905091 9.943362 36 H 1.080683 2.083642 4.443440 3.855858 4.912987 37 H 4.820871 3.474499 1.077406 2.231317 2.933236 38 H 6.185410 4.828126 2.704237 2.736194 2.159334 39 H 8.133111 6.856771 5.044733 4.638772 3.393407 40 H 6.936315 6.178092 5.901973 4.611066 3.394607 41 H 4.464960 3.769813 4.060376 2.659517 2.142375 42 H 2.685540 3.869244 6.057969 5.875231 7.070111 43 H 2.815469 3.532841 5.242867 5.441819 6.763537 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398166 0.000000 30 C 2.412845 2.784807 2.402544 1.381269 0.000000 31 C 3.707914 2.444912 1.428013 2.446598 3.707840 32 H 12.427268 13.666028 13.857764 12.839108 11.517028 33 H 9.586806 10.937122 11.481713 10.778542 9.407318 34 H 8.941313 10.219982 10.600920 9.782798 8.441402 35 H 11.182566 12.209903 12.128398 11.000796 9.855367 36 H 6.235420 7.305458 7.293827 6.206002 4.909335 37 H 2.874766 4.205058 5.250336 5.291335 4.305458 38 H 1.080171 2.124140 3.375692 3.865907 3.398811 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401312 2.151723 1.080003 2.141079 41 H 3.387306 3.864401 3.385472 2.139672 1.079670 42 H 8.266127 9.415786 9.528858 8.517126 7.231904 43 H 7.762911 9.016772 9.382273 8.580189 7.254615 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901332 4.154378 0.000000 34 H 11.985862 5.007185 3.573412 0.000000 35 H 13.336386 5.625358 7.022930 4.249139 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580428 10.670687 7.302294 6.982997 10.088265 38 H 4.567047 12.447921 9.324241 8.848891 11.452061 39 H 2.665268 14.561048 11.660792 11.026875 13.171025 40 H 2.667109 13.162225 11.397438 10.301414 11.126101 41 H 4.583270 10.751599 8.964002 7.896537 9.000882 42 H 10.851878 4.578636 3.826868 4.526046 6.125447 43 H 10.758295 5.144902 2.779512 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586543 2.202234 0.000000 39 H 8.302557 4.645497 2.446386 0.000000 40 H 6.530065 6.312924 4.945856 4.291918 0.000000 41 H 4.103245 4.787354 4.288243 4.944224 2.472481 42 H 2.671340 7.027068 8.432026 10.343441 8.858584 43 H 3.373228 6.062521 7.711370 9.831930 9.115256 41 42 43 41 H 0.000000 42 H 6.499047 0.000000 43 H 6.746304 1.779692 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1997247422 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2822.1645305015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 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 Symmetry not 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. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2015. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2015 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2876 226. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 18 cycles NFock= 18 Conv=0.93D-08 -V/T= 2.0076 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The smallest alpha delta epsilon is 0.41550574D-01 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 20.4930, EpsInf= 1.8463) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. 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= 1.48D-12 3.33D-08 XBig12= 1.38D+03 1.21D+01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.48D-12 3.33D-08 XBig12= 3.13D+01 4.51D+00. 3 vectors produced by pass 2 Test12= 1.48D-12 3.33D-08 XBig12= 9.16D-01 3.68D-01. 3 vectors produced by pass 3 Test12= 1.48D-12 3.33D-08 XBig12= 1.63D-02 6.38D-02. 3 vectors produced by pass 4 Test12= 1.48D-12 3.33D-08 XBig12= 2.71D-04 6.83D-03. 3 vectors produced by pass 5 Test12= 1.48D-12 3.33D-08 XBig12= 2.33D-06 6.10D-04. 3 vectors produced by pass 6 Test12= 1.48D-12 3.33D-08 XBig12= 2.28D-08 5.32D-05. 3 vectors produced by pass 7 Test12= 1.48D-12 3.33D-08 XBig12= 2.04D-10 2.85D-06. 1 vectors produced by pass 8 Test12= 1.48D-12 3.33D-08 XBig12= 1.16D-12 2.42D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 25 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 182.1744 Anisotropy = 378.9565 XX= 399.9726 YX= -32.7952 ZX= 120.2221 XY= 20.4238 YY= 68.1367 ZY= -65.4124 XZ= 99.4036 YZ= -18.1517 ZZ= 78.4139 Eigenvalues: 16.1446 95.5666 434.8121 2 F Isotropic = 299.7363 Anisotropy = 66.6330 XX= 338.0688 YX= 4.5487 ZX= -6.4558 XY= 8.4958 YY= 252.9256 ZY= 19.5261 XZ= -21.9710 YZ= 41.4662 ZZ= 308.2146 Eigenvalues: 238.0179 317.0328 344.1583 3 F Isotropic = 295.7854 Anisotropy = 105.4530 XX= 319.4576 YX= -31.1067 ZX= -28.6849 XY= 22.1451 YY= 269.2338 ZY= 25.4118 XZ= -58.1966 YZ= 68.1979 ZZ= 298.6646 Eigenvalues: 228.5733 292.6954 366.0874 4 O Isotropic = 265.2120 Anisotropy = 78.0183 XX= 309.2133 YX= 20.4439 ZX= 21.5388 XY= 2.2342 YY= 237.2202 ZY= -12.7632 XZ= 23.4734 YZ= -15.9363 ZZ= 249.2025 Eigenvalues: 221.8842 256.5276 317.2242 5 H Isotropic = 29.6079 Anisotropy = 14.4166 XX= 35.5771 YX= 7.7638 ZX= 2.1552 XY= 4.4859 YY= 27.7767 ZY= -1.2343 XZ= 3.6755 YZ= -1.3514 ZZ= 25.4699 Eigenvalues: 22.2610 27.3437 39.2190 6 N Isotropic = 3.0872 Anisotropy = 348.8571 XX= 231.7155 YX= -14.7260 ZX= 34.7725 XY= -12.4979 YY= -121.1882 ZY= 34.8456 XZ= 36.1774 YZ= 61.6914 ZZ= -101.2657 Eigenvalues: -163.2876 -63.1094 235.6586 7 N Isotropic = -38.4400 Anisotropy = 302.9760 XX= 158.1560 YX= -9.2357 ZX= 49.5648 XY= -17.7202 YY= -112.2324 ZY= 88.2016 XZ= 33.7207 YZ= 66.7994 ZZ= -161.2436 Eigenvalues: -222.5702 -56.2937 163.5440 8 N Isotropic = 48.3183 Anisotropy = 141.5765 XX= 139.3254 YX= -1.7087 ZX= 24.7849 XY= -2.6254 YY= 64.2661 ZY= -1.0519 XZ= 26.4852 YZ= -11.6768 ZZ= -58.6365 Eigenvalues: -62.1908 64.4431 142.7026 9 N Isotropic = -105.2709 Anisotropy = 492.4077 XX= 176.6731 YX= 1.1932 ZX= 171.5162 XY= 0.3212 YY= -81.8777 ZY= 26.1462 XZ= 169.7302 YZ= 47.9847 ZZ= -410.6083 Eigenvalues: -459.9330 -78.8806 223.0008 10 N Isotropic = -10.5674 Anisotropy = 378.9748 XX= -120.6208 YX= -34.9764 ZX= -92.8138 XY= -35.1698 YY= -82.5583 ZY= 113.7003 XZ= -92.7699 YZ= 113.7575 ZZ= 171.4770 Eigenvalues: -147.7572 -126.0274 242.0825 11 C Isotropic = 47.9864 Anisotropy = 113.8711 XX= 122.7530 YX= -7.2476 ZX= 9.6280 XY= -7.6810 YY= 18.8666 ZY= 37.9752 XZ= 12.2892 YZ= 42.7875 ZZ= 2.3395 Eigenvalues: -31.7447 51.8033 123.9005 12 C Isotropic = 52.9702 Anisotropy = 115.7639 XX= 127.9490 YX= -9.6125 ZX= 17.9498 XY= -6.6398 YY= -14.1634 ZY= 11.1258 XZ= 7.9659 YZ= 22.0409 ZZ= 45.1249 Eigenvalues: -19.3373 48.1017 130.1461 13 C Isotropic = 138.4730 Anisotropy = 29.9518 XX= 141.7775 YX= 0.3977 ZX= -14.9411 XY= 1.5737 YY= 125.6047 ZY= 5.1629 XZ= -10.4733 YZ= 6.0136 ZZ= 148.0369 Eigenvalues: 123.1386 133.8396 158.4409 14 C Isotropic = 104.8300 Anisotropy = 13.3420 XX= 103.3462 YX= -0.6040 ZX= 2.8165 XY= -8.4751 YY= 105.0715 ZY= 0.8739 XZ= 8.9617 YZ= 15.0002 ZZ= 106.0723 Eigenvalues: 92.5820 108.1834 113.7247 15 C Isotropic = 81.9332 Anisotropy = 114.3227 XX= 104.4858 YX= 33.0540 ZX= -58.4611 XY= 25.7467 YY= 55.5863 ZY= 24.5890 XZ= -62.2794 YZ= 2.0941 ZZ= 85.7276 Eigenvalues: 13.1830 74.4683 158.1483 16 C Isotropic = 90.7327 Anisotropy = 129.9005 XX= 141.7118 YX= -27.4429 ZX= -45.7726 XY= -7.8132 YY= 17.8604 ZY= -5.0296 XZ= -48.9820 YZ= -9.9041 ZZ= 112.6258 Eigenvalues: 13.0715 81.7935 177.3330 17 C Isotropic = 36.8306 Anisotropy = 79.3299 XX= 53.1626 YX= -25.1192 ZX= -43.4241 XY= -39.9281 YY= 20.8379 ZY= -44.2738 XZ= -44.7395 YZ= -30.8980 ZZ= 36.4914 Eigenvalues: -40.3794 61.1540 89.7172 18 C Isotropic = 71.9174 Anisotropy = 125.9138 XX= 87.3966 YX= 33.4026 ZX= -71.6019 XY= 25.7813 YY= 35.9016 ZY= 17.6432 XZ= -58.3250 YZ= 11.0211 ZZ= 92.4539 Eigenvalues: -1.6107 61.5029 155.8599 19 C Isotropic = -28.6606 Anisotropy = 246.7988 XX= -40.4834 YX= -10.5429 ZX= -169.0585 XY= 14.5646 YY= -1.6139 ZY= 5.7899 XZ= -187.0281 YZ= 0.5025 ZZ= -43.8846 Eigenvalues: -220.2964 -1.5575 135.8719 20 C Isotropic = 39.8959 Anisotropy = 62.0409 XX= 57.1406 YX= -38.6129 ZX= -24.3805 XY= -40.2607 YY= 4.6961 ZY= -29.9574 XZ= -22.2842 YZ= -40.0190 ZZ= 57.8508 Eigenvalues: -35.2840 73.7152 81.2564 21 C Isotropic = 22.8650 Anisotropy = 183.0245 XX= 123.6980 YX= -1.3619 ZX= 57.7983 XY= -12.9803 YY= -59.1945 ZY= 10.6938 XZ= 51.2600 YZ= 7.7469 ZZ= 4.0914 Eigenvalues: -62.0310 -14.2553 144.8813 22 C Isotropic = 31.6010 Anisotropy = 100.3074 XX= 90.5839 YX= -0.8819 ZX= 27.1199 XY= 5.9528 YY= -9.0119 ZY= -19.1763 XZ= 24.6960 YZ= -5.6159 ZZ= 13.2311 Eigenvalues: -16.3392 12.6697 98.4726 23 C Isotropic = 47.2838 Anisotropy = 159.3203 XX= 143.6233 YX= -26.9762 ZX= 35.2150 XY= -7.5986 YY= -43.7001 ZY= 40.3996 XZ= 29.8182 YZ= 18.7288 ZZ= 41.9280 Eigenvalues: -56.4518 44.8058 153.4973 24 C Isotropic = 33.6137 Anisotropy = 113.2867 XX= 99.5832 YX= 5.2775 ZX= 33.9035 XY= -1.0857 YY= 14.9557 ZY= 13.1529 XZ= 34.4959 YZ= -15.5111 ZZ= -13.6979 Eigenvalues: -23.2975 15.0003 109.1382 25 C Isotropic = 61.6819 Anisotropy = 174.6925 XX= 163.8363 YX= 18.3712 ZX= 49.3158 XY= 17.3057 YY= 30.1731 ZY= -18.7862 XZ= 49.5826 YZ= -14.2614 ZZ= -8.9638 Eigenvalues: -29.3140 36.2161 178.1435 26 C Isotropic = 68.9674 Anisotropy = 172.8372 XX= 174.3891 YX= 20.4682 ZX= 30.5636 XY= 19.3592 YY= -23.1488 ZY= -1.2805 XZ= 33.4920 YZ= -2.5476 ZZ= 55.6619 Eigenvalues: -25.4758 48.1858 184.1922 27 C Isotropic = 61.9586 Anisotropy = 180.3704 XX= 170.8528 YX= 2.9550 ZX= 42.7594 XY= 6.2501 YY= 10.6473 ZY= 34.4820 XZ= 41.9342 YZ= 47.3215 ZZ= 4.3757 Eigenvalues: -37.4865 41.1568 182.2056 28 C Isotropic = 81.3900 Anisotropy = 140.3709 XX= 161.9649 YX= 15.6926 ZX= 44.8257 XY= 15.9147 YY= 70.9141 ZY= -26.6590 XZ= 44.9203 YZ= -27.5666 ZZ= 11.2911 Eigenvalues: -12.1807 81.3802 174.9706 29 C Isotropic = 61.6672 Anisotropy = 181.3421 XX= 171.5659 YX= 22.4677 ZX= 34.8009 XY= 19.1229 YY= -34.3415 ZY= -0.9395 XZ= 36.2483 YZ= -14.1905 ZZ= 47.7772 Eigenvalues: -37.9489 40.3886 182.5619 30 C Isotropic = 68.1594 Anisotropy = 177.7204 XX= 175.5339 YX= 7.7126 ZX= 40.4325 XY= 6.0887 YY= 9.2342 ZY= 36.4151 XZ= 39.6832 YZ= 38.4674 ZZ= 19.7100 Eigenvalues: -25.7264 43.5649 186.6396 31 C Isotropic = 79.9214 Anisotropy = 317.5401 XX= -10.6477 YX= -29.3207 ZX= -77.4280 XY= -29.3328 YY= 18.0399 ZY= 95.8589 XZ= -77.2799 YZ= 95.8127 ZZ= 232.3720 Eigenvalues: -33.2916 -18.5589 291.6148 32 H Isotropic = 24.2454 Anisotropy = 4.4524 XX= 22.3630 YX= -0.0224 ZX= -2.1378 XY= -0.0333 YY= 24.2591 ZY= 0.5952 XZ= -2.1252 YZ= 0.7679 ZZ= 26.1142 Eigenvalues: 21.3762 24.1464 27.2137 33 H Isotropic = 23.1426 Anisotropy = 7.5986 XX= 21.0857 YX= -2.9189 ZX= -2.1483 XY= -1.8013 YY= 24.7892 ZY= 3.1553 XZ= -2.3284 YZ= 1.8179 ZZ= 23.5529 Eigenvalues: 19.5741 21.6454 28.2083 34 H Isotropic = 25.7550 Anisotropy = 9.1151 XX= 26.8512 YX= -0.1832 ZX= 4.2844 XY= 0.0014 YY= 23.0952 ZY= -0.9458 XZ= 5.0802 YZ= -0.8552 ZZ= 27.3185 Eigenvalues: 22.0777 23.3555 31.8317 35 H Isotropic = 23.9520 Anisotropy = 5.1358 XX= 22.1940 YX= -1.1391 ZX= 1.6568 XY= 0.6700 YY= 27.3377 ZY= 0.8239 XZ= 1.2800 YZ= -1.4063 ZZ= 22.3245 Eigenvalues: 20.7892 23.6910 27.3759 36 H Isotropic = 22.5355 Anisotropy = 13.2983 XX= 17.5947 YX= 0.0215 ZX= -4.5746 XY= 0.1786 YY= 19.3635 ZY= -1.8347 XZ= -1.6539 YZ= 0.3246 ZZ= 30.6483 Eigenvalues: 16.8879 19.3176 31.4011 37 H Isotropic = 22.5532 Anisotropy = 9.6686 XX= 18.3730 YX= -1.3275 ZX= -1.9363 XY= -0.6824 YY= 21.1142 ZY= 1.8141 XZ= -2.5657 YZ= 1.0610 ZZ= 28.1724 Eigenvalues: 17.7357 20.9250 28.9989 38 H Isotropic = 23.4484 Anisotropy = 8.7930 XX= 18.5042 YX= -0.3320 ZX= -2.4649 XY= -0.2769 YY= 23.1371 ZY= 0.0507 XZ= -2.6557 YZ= -0.1800 ZZ= 28.7038 Eigenvalues: 17.8792 23.1555 29.3104 39 H Isotropic = 23.6681 Anisotropy = 6.5748 XX= 20.1516 YX= -1.1786 ZX= -1.4696 XY= -0.9620 YY= 26.2965 ZY= 1.7455 XZ= -1.4260 YZ= 2.4225 ZZ= 24.5561 Eigenvalues: 19.6856 23.2673 28.0513 40 H Isotropic = 23.6670 Anisotropy = 7.0402 XX= 20.0815 YX= 0.0636 ZX= -2.0882 XY= -0.0692 YY= 23.3003 ZY= -0.7877 XZ= -1.8674 YZ= -1.5467 ZZ= 27.6190 Eigenvalues: 19.5718 23.0686 28.3604 41 H Isotropic = 22.8994 Anisotropy = 8.7618 XX= 17.4385 YX= -1.3743 ZX= -3.1448 XY= -1.3133 YY= 25.1142 ZY= 2.7588 XZ= -2.4814 YZ= 1.6983 ZZ= 26.1455 Eigenvalues: 16.5542 23.4034 28.7406 42 H Isotropic = 26.4744 Anisotropy = 6.0185 XX= 25.4081 YX= 2.1732 ZX= 0.1705 XY= 1.4062 YY= 29.2918 ZY= 1.1281 XZ= -0.3686 YZ= 2.5479 ZZ= 24.7233 Eigenvalues: 23.7018 25.2346 30.4868 43 H Isotropic = 27.2296 Anisotropy = 5.4148 XX= 28.2206 YX= -2.1866 ZX= 1.6377 XY= -1.1281 YY= 24.7930 ZY= -1.1014 XZ= 1.5632 YZ= -1.7425 ZZ= 28.6751 Eigenvalues: 23.9890 26.8603 30.8394 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. ********************************************************************** Alpha occ. eigenvalues -- -89.33769 -24.89418 -24.88927 -19.36087 -14.57504 Alpha occ. eigenvalues -- -14.52056 -14.50858 -14.49249 -14.47568 -10.42154 Alpha occ. eigenvalues -- -10.41136 -10.39166 -10.39125 -10.38988 -10.38246 Alpha occ. eigenvalues -- -10.37985 -10.37692 -10.37217 -10.36732 -10.36257 Alpha occ. eigenvalues -- -10.35654 -10.35440 -10.34451 -10.34356 -10.34267 Alpha occ. eigenvalues -- -10.33973 -10.33501 -10.32183 -10.31160 -10.28226 Alpha occ. eigenvalues -- -8.12393 -6.06035 -6.05683 -6.05518 -1.25403 Alpha occ. eigenvalues -- -1.24248 -1.12027 -1.10593 -1.03575 -0.94808 Alpha occ. eigenvalues -- -0.94166 -0.91701 -0.89594 -0.87836 -0.86909 Alpha occ. eigenvalues -- -0.86540 -0.83419 -0.80117 -0.79994 -0.77119 Alpha occ. eigenvalues -- -0.76101 -0.74580 -0.69557 -0.68596 -0.65884 Alpha occ. eigenvalues -- -0.65561 -0.63924 -0.62993 -0.62632 -0.61620 Alpha occ. eigenvalues -- -0.60307 -0.59040 -0.57284 -0.56838 -0.55255 Alpha occ. eigenvalues -- -0.54388 -0.53748 -0.52508 -0.51541 -0.51455 Alpha occ. eigenvalues -- -0.49898 -0.49040 -0.48400 -0.47989 -0.47650 Alpha occ. eigenvalues -- -0.47623 -0.46322 -0.46111 -0.45532 -0.45229 Alpha occ. eigenvalues -- -0.44510 -0.44115 -0.43651 -0.43196 -0.42949 Alpha occ. eigenvalues -- -0.42592 -0.40712 -0.40450 -0.39247 -0.39095 Alpha occ. eigenvalues -- -0.38914 -0.38353 -0.37522 -0.36405 -0.35894 Alpha occ. eigenvalues -- -0.35326 -0.34329 -0.34145 -0.33187 -0.32932 Alpha occ. eigenvalues -- -0.31009 -0.30271 -0.29415 -0.28565 -0.27331 Alpha occ. eigenvalues -- -0.26669 -0.24526 -0.19481 Alpha virt. eigenvalues -- -0.15326 -0.06978 -0.02006 -0.00986 0.00719 Alpha virt. eigenvalues -- 0.01269 0.01602 0.02233 0.03779 0.04127 Alpha virt. eigenvalues -- 0.06029 0.07180 0.09081 0.10740 0.10958 Alpha virt. eigenvalues -- 0.11549 0.12487 0.13455 0.14490 0.14837 Alpha virt. eigenvalues -- 0.15603 0.15940 0.16473 0.17436 0.17640 Alpha virt. eigenvalues -- 0.18237 0.18351 0.18436 0.19025 0.19982 Alpha virt. eigenvalues -- 0.20524 0.21248 0.21425 0.22733 0.22976 Alpha virt. eigenvalues -- 0.23757 0.24861 0.25418 0.26487 0.27796 Alpha virt. eigenvalues -- 0.28119 0.29396 0.30174 0.30842 0.31300 Alpha virt. eigenvalues -- 0.32919 0.33319 0.35110 0.35292 0.35877 Alpha virt. eigenvalues -- 0.36883 0.37930 0.39306 0.40595 0.40924 Alpha virt. eigenvalues -- 0.42104 0.43996 0.45268 0.45746 0.47143 Alpha virt. eigenvalues -- 0.48007 0.49029 0.49739 0.49904 0.50578 Alpha virt. eigenvalues -- 0.50820 0.51998 0.52621 0.53583 0.53663 Alpha virt. eigenvalues -- 0.54018 0.54693 0.55396 0.55595 0.56197 Alpha virt. eigenvalues -- 0.56434 0.56909 0.57474 0.58246 0.58354 Alpha virt. eigenvalues -- 0.59076 0.59765 0.60084 0.60286 0.60623 Alpha virt. eigenvalues -- 0.61455 0.62059 0.62548 0.62804 0.63084 Alpha virt. eigenvalues -- 0.64382 0.64743 0.65371 0.66308 0.66706 Alpha virt. eigenvalues -- 0.66886 0.67444 0.67608 0.68043 0.69005 Alpha virt. eigenvalues -- 0.70725 0.70854 0.71518 0.71824 0.72853 Alpha virt. eigenvalues -- 0.73044 0.73249 0.74082 0.75117 0.76326 Alpha virt. eigenvalues -- 0.76730 0.77269 0.77776 0.77968 0.78882 Alpha virt. eigenvalues -- 0.79245 0.79570 0.80086 0.80554 0.80959 Alpha virt. eigenvalues -- 0.82491 0.82770 0.83596 0.83867 0.84319 Alpha virt. eigenvalues -- 0.84584 0.85189 0.86146 0.86771 0.87012 Alpha virt. eigenvalues -- 0.87312 0.88055 0.88739 0.88957 0.89388 Alpha virt. eigenvalues -- 0.90356 0.90593 0.90952 0.92169 0.92955 Alpha virt. eigenvalues -- 0.93344 0.94333 0.94747 0.95505 0.96856 Alpha virt. eigenvalues -- 0.98381 0.99147 0.99522 1.00532 1.01770 Alpha virt. eigenvalues -- 1.02040 1.03163 1.04619 1.05710 1.06673 Alpha virt. eigenvalues -- 1.08054 1.10530 1.11358 1.12058 1.13598 Alpha virt. eigenvalues -- 1.14137 1.15749 1.16877 1.17043 1.18447 Alpha virt. eigenvalues -- 1.19787 1.21593 1.21867 1.23034 1.23451 Alpha virt. eigenvalues -- 1.24247 1.24906 1.25465 1.25826 1.27661 Alpha virt. eigenvalues -- 1.28275 1.30072 1.30399 1.30867 1.31370 Alpha virt. eigenvalues -- 1.32166 1.33531 1.35403 1.35805 1.35976 Alpha virt. eigenvalues -- 1.36641 1.37137 1.37449 1.37808 1.38757 Alpha virt. eigenvalues -- 1.39336 1.40606 1.41794 1.42555 1.43384 Alpha virt. eigenvalues -- 1.44092 1.44692 1.46189 1.47295 1.47656 Alpha virt. eigenvalues -- 1.48000 1.49373 1.50163 1.50386 1.50945 Alpha virt. eigenvalues -- 1.51823 1.52927 1.53949 1.54239 1.56610 Alpha virt. eigenvalues -- 1.58237 1.59311 1.61943 1.63301 1.63849 Alpha virt. eigenvalues -- 1.66745 1.67154 1.68718 1.70438 1.71972 Alpha virt. eigenvalues -- 1.73307 1.74599 1.76012 1.76332 1.77205 Alpha virt. eigenvalues -- 1.78049 1.78410 1.79183 1.79784 1.80895 Alpha virt. eigenvalues -- 1.82154 1.82332 1.83428 1.84449 1.85064 Alpha virt. eigenvalues -- 1.85613 1.87706 1.88457 1.88766 1.89199 Alpha virt. eigenvalues -- 1.90091 1.91175 1.91591 1.92099 1.92260 Alpha virt. eigenvalues -- 1.92875 1.93142 1.95321 1.95777 1.95997 Alpha virt. eigenvalues -- 1.96432 1.96837 1.97265 1.98582 1.99758 Alpha virt. eigenvalues -- 2.00011 2.00946 2.02064 2.03059 2.03497 Alpha virt. eigenvalues -- 2.04482 2.05627 2.05909 2.06826 2.07325 Alpha virt. eigenvalues -- 2.08181 2.09503 2.10468 2.11166 2.11236 Alpha virt. eigenvalues -- 2.12613 2.13523 2.15078 2.16514 2.16981 Alpha virt. eigenvalues -- 2.19116 2.20008 2.21734 2.22986 2.24275 Alpha virt. eigenvalues -- 2.24801 2.25084 2.26233 2.27206 2.27443 Alpha virt. eigenvalues -- 2.28043 2.29890 2.30183 2.30578 2.31352 Alpha virt. eigenvalues -- 2.32035 2.32635 2.34511 2.35697 2.36873 Alpha virt. eigenvalues -- 2.37416 2.38803 2.39063 2.39674 2.40056 Alpha virt. eigenvalues -- 2.42279 2.43113 2.43410 2.43859 2.44751 Alpha virt. eigenvalues -- 2.46601 2.47041 2.48130 2.48737 2.49263 Alpha virt. eigenvalues -- 2.49844 2.50959 2.51683 2.52486 2.52756 Alpha virt. eigenvalues -- 2.54354 2.55432 2.56963 2.58562 2.59344 Alpha virt. eigenvalues -- 2.59640 2.60243 2.61366 2.62502 2.63167 Alpha virt. eigenvalues -- 2.63275 2.64023 2.64480 2.65534 2.66124 Alpha virt. eigenvalues -- 2.66773 2.67373 2.69341 2.70179 2.71029 Alpha virt. eigenvalues -- 2.71892 2.74088 2.75757 2.76430 2.77465 Alpha virt. eigenvalues -- 2.80026 2.81724 2.82082 2.82593 2.82696 Alpha virt. eigenvalues -- 2.84233 2.87364 2.88698 2.90235 2.93630 Alpha virt. eigenvalues -- 2.94982 2.96160 2.97013 2.97869 3.04009 Alpha virt. eigenvalues -- 3.04860 3.06311 3.07001 3.09372 3.12267 Alpha virt. eigenvalues -- 3.14063 3.15827 3.17883 3.18318 3.20763 Alpha virt. eigenvalues -- 3.25096 3.25899 3.29887 3.32451 3.35464 Alpha virt. eigenvalues -- 3.38301 3.40834 3.41081 3.43623 3.44316 Alpha virt. eigenvalues -- 3.48085 3.50793 3.51221 3.56549 3.66727 Alpha virt. eigenvalues -- 3.80709 3.82620 3.92614 4.02350 4.04089 Alpha virt. eigenvalues -- 4.04721 4.09110 4.10838 4.11623 4.13318 Alpha virt. eigenvalues -- 4.14482 4.16328 4.17691 4.21744 4.23753 Alpha virt. eigenvalues -- 4.27613 4.32030 4.33144 4.38013 4.40169 Alpha virt. eigenvalues -- 4.40759 4.41860 4.46093 4.51120 4.60708 Alpha virt. eigenvalues -- 4.63847 4.69815 4.77197 4.88842 5.22149 Alpha virt. eigenvalues -- 5.48498 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.179544 -0.000000 -0.000004 0.022171 -0.000362 0.000000 2 F -0.000000 9.122262 0.000000 0.000000 -0.000000 0.000000 3 F -0.000004 0.000000 9.168752 0.000012 0.000001 -0.000000 4 O 0.022171 0.000000 0.000012 8.209021 0.288507 -0.000049 5 H -0.000362 -0.000000 0.000001 0.288507 0.382708 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000049 0.000006 6.763303 7 N -0.000000 0.000000 -0.000017 0.000143 0.000004 -0.068528 8 N -0.000019 -0.000000 -0.000574 -0.003716 -0.000157 -0.074834 9 N -0.077786 -0.000000 -0.000008 0.000248 0.000008 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000002 0.000020 0.000001 0.000002 0.453947 12 C 0.000002 -0.000000 -0.000016 0.003357 -0.000423 0.506430 13 C -0.000181 0.000000 -0.002703 -0.066215 0.008359 0.006059 14 C -0.002075 -0.000021 -0.002379 0.194420 -0.025043 -0.000091 15 C 0.000886 0.004529 -0.064969 -0.036057 -0.005571 -0.000240 16 C -0.000043 -0.043231 0.001950 -0.004341 0.004496 -0.000503 17 C -0.000010 0.271061 0.000199 0.000930 -0.000013 -0.000062 18 C 0.000001 -0.043570 0.001691 -0.000006 -0.000033 0.000001 19 C -0.000002 0.004094 -0.038534 -0.000084 0.000006 0.000003 20 C -0.000069 0.000033 0.232585 0.002633 0.000438 0.000028 21 C -0.072679 0.000000 -0.003338 -0.056161 -0.003920 -0.000002 22 C 0.273644 0.000000 0.000985 -0.007725 0.001361 0.000000 23 C 0.320876 0.000000 0.000000 0.000650 -0.000156 0.000000 24 C -0.065580 0.000000 -0.000000 0.000028 -0.000003 -0.000000 25 C 0.002311 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000129 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000143 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.041887 33 H 0.000029 -0.000000 0.000000 0.005332 -0.000217 -0.030088 34 H -0.000066 -0.001214 -0.000017 0.006989 0.001094 0.000032 35 H -0.000000 0.000224 -0.000012 -0.000000 -0.000000 0.000000 36 H 0.004394 -0.000000 0.020023 0.002794 -0.000038 -0.000000 37 H -0.027456 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000031 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000091 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000022 -0.000000 0.012823 0.003014 -0.000207 -0.000197 43 H 0.000986 -0.000000 0.000176 -0.001753 -0.000292 0.000088 7 8 9 10 11 12 1 S -0.000000 -0.000019 -0.077786 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000002 -0.000000 3 F -0.000017 -0.000574 -0.000008 0.000000 0.000020 -0.000016 4 O 0.000143 -0.003716 0.000248 0.000000 0.000001 0.003357 5 H 0.000004 -0.000157 0.000008 0.000000 0.000002 -0.000423 6 N -0.068528 -0.074834 -0.000000 0.000000 0.453947 0.506430 7 N 6.787769 0.282907 -0.000000 0.000000 0.473558 -0.103732 8 N 0.282907 6.730832 0.000000 0.000000 -0.113236 0.379391 9 N -0.000000 0.000000 6.925352 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.708856 0.000000 0.000000 11 C 0.473558 -0.113236 0.000000 0.000000 4.679292 -0.118529 12 C -0.103732 0.379391 0.000000 0.000000 -0.118529 4.673700 13 C -0.050944 0.247775 -0.000029 0.000000 0.008927 -0.043458 14 C -0.002309 -0.043986 0.002866 -0.000000 -0.000105 -0.001089 15 C -0.000158 -0.011589 -0.000094 -0.000000 0.000636 -0.000117 16 C -0.001041 0.004162 -0.000000 0.000000 0.000543 0.003521 17 C 0.000132 -0.000202 -0.000000 0.000000 0.000340 0.000014 18 C -0.000129 0.000056 0.000000 0.000000 0.000001 0.000003 19 C 0.000114 -0.000253 -0.000001 0.000000 -0.000004 -0.000030 20 C 0.004659 -0.002834 -0.000023 0.000000 0.000071 -0.000034 21 C -0.000134 0.004860 -0.044474 0.000000 -0.000007 0.000391 22 C -0.000001 -0.000015 0.373676 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.110458 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.465872 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.064007 0.000015 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005313 -0.000099 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000128 -0.000002 -0.000000 0.000000 28 C -0.000000 -0.000000 -0.000005 -0.099974 0.000000 0.000000 29 C -0.000000 0.000000 0.000651 0.000027 0.000000 -0.000000 30 C -0.000000 0.000000 -0.010985 -0.000097 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.901767 0.000000 0.000000 32 H -0.048455 0.005573 -0.000000 0.000000 0.403227 0.005940 33 H 0.003416 -0.042804 -0.000000 0.000000 0.005212 0.390997 34 H -0.000049 0.000065 0.000000 0.000000 -0.000026 0.001088 35 H -0.000001 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000013 0.000069 0.000364 0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.004034 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000024 -0.000001 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000546 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000533 -0.000000 0.000000 41 H -0.000000 0.000000 0.015677 -0.000000 0.000000 0.000000 42 H 0.004500 -0.028910 0.000002 0.000000 -0.000002 0.004191 43 H 0.002632 -0.035369 -0.000020 0.000000 -0.000229 -0.000745 13 14 15 16 17 18 1 S -0.000181 -0.002075 0.000886 -0.000043 -0.000010 0.000001 2 F 0.000000 -0.000021 0.004529 -0.043231 0.271061 -0.043570 3 F -0.002703 -0.002379 -0.064969 0.001950 0.000199 0.001691 4 O -0.066215 0.194420 -0.036057 -0.004341 0.000930 -0.000006 5 H 0.008359 -0.025043 -0.005571 0.004496 -0.000013 -0.000033 6 N 0.006059 -0.000091 -0.000240 -0.000503 -0.000062 0.000001 7 N -0.050944 -0.002309 -0.000158 -0.001041 0.000132 -0.000129 8 N 0.247775 -0.043986 -0.011589 0.004162 -0.000202 0.000056 9 N -0.000029 0.002866 -0.000094 -0.000000 -0.000000 0.000000 10 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.008927 -0.000105 0.000636 0.000543 0.000340 0.000001 12 C -0.043458 -0.001089 -0.000117 0.003521 0.000014 0.000003 13 C 4.984397 0.346435 -0.079269 -0.008018 0.000004 -0.000063 14 C 0.346435 5.008323 0.221204 -0.047067 0.005110 -0.000459 15 C -0.079269 0.221204 5.291610 0.429100 -0.021282 -0.016230 16 C -0.008018 -0.047067 0.429100 5.211932 0.481865 -0.081962 17 C 0.000004 0.005110 -0.021282 0.481865 4.526466 0.506207 18 C -0.000063 -0.000459 -0.016230 -0.081962 0.506207 5.065137 19 C 0.000911 0.009208 -0.073941 -0.065765 -0.019325 0.471261 20 C 0.002840 -0.042820 0.478662 -0.041915 -0.026964 -0.053689 21 C -0.075690 0.363363 -0.068189 0.002065 0.000092 -0.000150 22 C -0.001170 -0.025237 0.001677 0.000169 -0.000006 -0.000003 23 C -0.000001 0.000045 0.000008 -0.000001 -0.000000 -0.000000 24 C 0.000005 -0.000160 0.000004 0.000000 0.000000 -0.000000 25 C 0.000000 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 28 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 30 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 32 H -0.000143 0.000002 0.000004 0.000009 0.000005 0.000004 33 H 0.001750 -0.000447 0.000162 0.000096 0.000000 0.000000 34 H -0.000754 -0.010104 -0.046848 0.356191 -0.014376 0.006658 35 H 0.000001 0.000014 0.000634 0.006024 -0.045877 0.360919 36 H -0.001731 -0.023785 -0.009780 -0.000222 0.000007 -0.000014 37 H -0.000000 -0.000002 0.000000 -0.000000 0.000000 -0.000000 38 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.371283 -0.027771 -0.007174 -0.000013 0.000012 -0.000011 43 H 0.383400 -0.038241 0.006066 0.000032 -0.000001 -0.000000 19 20 21 22 23 24 1 S -0.000002 -0.000069 -0.072679 0.273644 0.320876 -0.065580 2 F 0.004094 0.000033 0.000000 0.000000 0.000000 0.000000 3 F -0.038534 0.232585 -0.003338 0.000985 0.000000 -0.000000 4 O -0.000084 0.002633 -0.056161 -0.007725 0.000650 0.000028 5 H 0.000006 0.000438 -0.003920 0.001361 -0.000156 -0.000003 6 N 0.000003 0.000028 -0.000002 0.000000 0.000000 -0.000000 7 N 0.000114 0.004659 -0.000134 -0.000001 -0.000000 -0.000000 8 N -0.000253 -0.002834 0.004860 -0.000015 -0.000000 -0.000000 9 N -0.000001 -0.000023 -0.044474 0.373676 -0.110458 0.465872 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.000004 0.000071 -0.000007 -0.000000 -0.000000 -0.000000 12 C -0.000030 -0.000034 0.000391 -0.000003 -0.000000 -0.000000 13 C 0.000911 0.002840 -0.075690 -0.001170 -0.000001 0.000005 14 C 0.009208 -0.042820 0.363363 -0.025237 0.000045 -0.000160 15 C -0.073941 0.478662 -0.068189 0.001677 0.000008 0.000004 16 C -0.065765 -0.041915 0.002065 0.000169 -0.000001 0.000000 17 C -0.019325 -0.026964 0.000092 -0.000006 -0.000000 0.000000 18 C 0.471261 -0.053689 -0.000150 -0.000003 -0.000000 -0.000000 19 C 5.361315 0.584310 0.001317 -0.000016 0.000000 0.000000 20 C 0.584310 4.580151 -0.001608 0.000287 0.000000 0.000001 21 C 0.001317 -0.001608 5.187463 0.450385 0.005214 0.004391 22 C -0.000016 0.000287 0.450385 5.011602 -0.056970 -0.063092 23 C 0.000000 0.000000 0.005214 -0.056970 5.410603 0.448938 24 C 0.000000 0.000001 0.004391 -0.063092 0.448938 4.697293 25 C 0.000000 0.000000 -0.000228 0.012247 -0.068758 0.329349 26 C -0.000000 0.000000 0.000004 -0.000062 -0.016893 -0.044177 27 C -0.000000 -0.000000 -0.000000 0.000002 0.000149 0.006524 28 C 0.000000 0.000000 0.000000 0.000001 -0.000004 0.000827 29 C -0.000000 -0.000000 -0.000000 -0.000016 -0.000221 0.006953 30 C -0.000000 -0.000000 -0.000020 -0.000099 0.011647 -0.039477 31 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000001 32 H 0.000001 0.000001 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000010 0.000050 -0.000000 0.000000 -0.000000 34 H -0.000167 0.003618 0.000594 -0.000015 -0.000000 -0.000000 35 H -0.032324 0.003126 0.000002 -0.000000 0.000000 0.000000 36 H 0.000177 0.000239 0.344315 -0.024372 0.000054 0.000476 37 H 0.000000 0.000000 -0.000088 0.002497 0.360165 -0.005797 38 H -0.000000 0.000000 0.000000 -0.000002 0.004494 -0.011593 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000006 -0.000186 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000181 41 H -0.000000 -0.000000 -0.000042 -0.000265 0.000576 -0.012564 42 H 0.000138 0.001853 -0.000818 0.000160 0.000000 0.000000 43 H -0.000001 -0.000008 -0.002297 0.001046 -0.000002 -0.000002 25 26 27 28 29 30 1 S 0.002311 0.000129 -0.000001 -0.000001 0.000013 0.000143 2 F 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 N -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.064007 0.005313 -0.000128 -0.000005 0.000651 -0.010985 10 N 0.000015 -0.000099 -0.000002 -0.099974 0.000027 -0.000097 11 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 13 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 16 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C -0.000228 0.000004 -0.000000 0.000000 -0.000000 -0.000020 22 C 0.012247 -0.000062 0.000002 0.000001 -0.000016 -0.000099 23 C -0.068758 -0.016893 0.000149 -0.000004 -0.000221 0.011647 24 C 0.329349 -0.044177 0.006524 0.000827 0.006953 -0.039477 25 C 4.845165 0.537932 -0.026216 -0.022917 -0.028903 0.496089 26 C 0.537932 4.925266 0.512919 -0.038032 -0.047438 -0.066171 27 C -0.026216 0.512919 4.821328 0.536367 -0.030260 -0.046114 28 C -0.022917 -0.038032 0.536367 4.907273 0.530050 -0.035523 29 C -0.028903 -0.047438 -0.030260 0.530050 4.843940 0.496252 30 C 0.496089 -0.066171 -0.046114 -0.035523 0.496252 4.947024 31 C 0.001340 0.005245 -0.039311 0.243391 -0.039841 0.004889 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 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000013 0.000000 -0.000000 0.000000 0.000000 -0.000006 37 H -0.005712 0.002483 0.000104 0.000001 0.000002 -0.000185 38 H -0.036359 0.372357 -0.029381 0.003586 0.000530 0.004489 39 H 0.002946 -0.027564 0.378766 -0.039548 0.004037 0.000574 40 H 0.003121 0.000504 0.004122 -0.040463 0.379439 -0.027896 41 H -0.040250 0.004612 0.000459 0.003758 -0.032861 0.376897 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000029 -0.000066 -0.000000 0.004394 2 F 0.000000 -0.000000 -0.000000 -0.001214 0.000224 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000017 -0.000012 0.020023 4 O 0.000000 0.000000 0.005332 0.006989 -0.000000 0.002794 5 H 0.000000 0.000000 -0.000217 0.001094 -0.000000 -0.000038 6 N 0.000000 -0.041887 -0.030088 0.000032 0.000000 -0.000000 7 N 0.000000 -0.048455 0.003416 -0.000049 -0.000001 -0.000013 8 N 0.000000 0.005573 -0.042804 0.000065 -0.000000 0.000069 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000364 10 N 0.901767 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.403227 0.005212 -0.000026 0.000000 -0.000000 12 C 0.000000 0.005940 0.390997 0.001088 -0.000000 -0.000005 13 C 0.000000 -0.000143 0.001750 -0.000754 0.000001 -0.001731 14 C 0.000000 0.000002 -0.000447 -0.010104 0.000014 -0.023785 15 C -0.000000 0.000004 0.000162 -0.046848 0.000634 -0.009780 16 C 0.000000 0.000009 0.000096 0.356191 0.006024 -0.000222 17 C -0.000000 0.000005 0.000000 -0.014376 -0.045877 0.000007 18 C -0.000000 0.000004 0.000000 0.006658 0.360919 -0.000014 19 C 0.000000 0.000001 0.000000 -0.000167 -0.032324 0.000177 20 C 0.000000 0.000001 -0.000010 0.003618 0.003126 0.000239 21 C 0.000000 -0.000000 0.000050 0.000594 0.000002 0.344315 22 C 0.000000 -0.000000 -0.000000 -0.000015 -0.000000 -0.024372 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000054 24 C 0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000476 25 C 0.001340 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005245 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039311 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.243391 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039841 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004889 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.670595 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.531487 -0.000122 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000122 0.495964 0.000119 0.000000 -0.000001 34 H -0.000000 0.000000 0.000119 0.563315 -0.000160 -0.000023 35 H 0.000000 0.000000 0.000000 -0.000160 0.590596 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000023 0.000000 0.486904 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000216 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006126 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006263 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000195 -0.000000 -0.000000 0.000000 -0.000000 0.000081 42 H 0.000000 -0.000020 -0.000086 -0.000000 -0.000000 0.000622 43 H -0.000000 0.000006 0.001128 -0.000007 -0.000000 0.000044 37 38 39 40 41 42 1 S -0.027456 0.000031 -0.000000 -0.000000 0.000091 -0.000022 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.012823 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003014 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000207 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000197 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004500 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028910 9 N 0.004034 0.000024 0.000001 -0.000003 0.015677 0.000002 10 N 0.000000 -0.000001 0.000546 0.000533 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000002 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.004191 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.371283 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.027771 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.007174 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000013 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000012 18 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000138 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001853 21 C -0.000088 0.000000 0.000000 -0.000000 -0.000042 -0.000818 22 C 0.002497 -0.000002 -0.000000 0.000000 -0.000265 0.000160 23 C 0.360165 0.004494 0.000006 0.000001 0.000576 0.000000 24 C -0.005797 -0.011593 -0.000186 -0.000181 -0.012564 0.000000 25 C -0.005712 -0.036359 0.002946 0.003121 -0.040250 0.000000 26 C 0.002483 0.372357 -0.027564 0.000504 0.004612 0.000000 27 C 0.000104 -0.029381 0.378766 0.004122 0.000459 -0.000000 28 C 0.000001 0.003586 -0.039548 -0.040463 0.003758 0.000000 29 C 0.000002 0.000530 0.004037 0.379439 -0.032861 -0.000000 30 C -0.000185 0.004489 0.000574 -0.027896 0.376897 -0.000000 31 C 0.000000 -0.000216 -0.006126 -0.006263 -0.000195 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000086 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000081 0.000622 37 H 0.452208 0.002484 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002484 0.550850 -0.004696 0.000015 -0.000130 0.000000 39 H -0.000002 -0.004696 0.535582 -0.000131 0.000015 0.000000 40 H 0.000000 0.000015 -0.000131 0.536960 -0.004624 0.000000 41 H -0.000008 -0.000130 0.000015 -0.004624 0.536776 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.506226 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.017314 43 1 S 0.000986 2 F -0.000000 3 F 0.000176 4 O -0.001753 5 H -0.000292 6 N 0.000088 7 N 0.002632 8 N -0.035369 9 N -0.000020 10 N 0.000000 11 C -0.000229 12 C -0.000745 13 C 0.383400 14 C -0.038241 15 C 0.006066 16 C 0.000032 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C -0.000008 21 C -0.002297 22 C 0.001046 23 C -0.000002 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000006 33 H 0.001128 34 H -0.000007 35 H -0.000000 36 H 0.000044 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017314 43 H 0.519594 Mulliken charges: 1 1 S 0.441107 2 F -0.314165 3 F -0.326648 4 O -0.564143 5 H 0.349445 6 N -0.513418 7 N -0.284324 8 N -0.297193 9 N -0.486067 10 N -0.511572 11 C 0.206366 12 C 0.299155 13 C -0.031775 14 C 0.142199 15 C 0.006326 16 C -0.208030 17 C 0.335671 18 C -0.215619 19 C -0.202411 20 C 0.274438 21 C -0.034661 22 C 0.049330 23 C -0.309963 24 C 0.282149 25 C 0.062846 26 C -0.126328 27 C -0.089327 28 C 0.051211 29 C -0.082357 30 C -0.111431 31 C 0.264726 32 H 0.144369 33 H 0.169523 34 H 0.134064 35 H 0.116833 36 H 0.199437 37 H 0.215273 38 H 0.143518 39 H 0.155779 40 H 0.154863 41 H 0.151998 42 H 0.177722 43 H 0.181083 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.441107 2 F -0.314165 3 F -0.326648 4 O -0.214698 6 N -0.513418 7 N -0.284324 8 N -0.297193 9 N -0.486067 10 N -0.511572 11 C 0.350736 12 C 0.468678 13 C 0.327030 14 C 0.142199 15 C 0.006326 16 C -0.073966 17 C 0.335671 18 C -0.098786 19 C -0.202411 20 C 0.274438 21 C 0.164776 22 C 0.049330 23 C -0.094690 24 C 0.282149 25 C 0.062846 26 C 0.017190 27 C 0.066452 28 C 0.051211 29 C 0.072507 30 C 0.040568 31 C 0.264726 Electronic spatial extent (au): = 101780.0882 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9045 Y= -11.0780 Z= 8.9396 Tot= 14.2638 Quadrupole moment (field-independent basis, Debye-Ang): XX= -178.9343 YY= -342.4348 ZZ= -148.8498 XY= -8.5474 XZ= 45.1417 YZ= -25.0943 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.4720 YY= -119.0285 ZZ= 74.5565 XY= -8.5474 XZ= 45.1417 YZ= -25.0943 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1128.6918 YYY= -5978.5292 ZZZ= -4780.2993 XYY= -561.8220 XXY= -1385.1573 XXZ= -1127.1489 XZZ= 136.0490 YZZ= -2104.8199 YYZ= -2008.4107 XYZ= 231.2349 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7472.2975 YYYY= -84631.5936 ZZZZ= -105821.4753 XXXY= -8290.8215 XXXZ= -5343.3409 YYYX= -10768.9284 YYYZ= -38130.3601 ZZZX= -195.3824 ZZZY= -49130.2039 XXYY= -12367.3001 XXZZ= -12202.5480 YYZZ= -34336.3676 XXYZ= -8880.2729 YYXZ= -797.9959 ZZXY= 470.7372 N-N= 2.822164530501D+03 E-N=-9.752590969676D+03 KE= 1.743618400180D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPW6B95D3\6-31G(d,p)\C21H13F2N5O 1S1\JACOL\04-Jun-2023\0\\# PW6B95D3/6-31g(d,p) nosymm NMR=GIAO scrf(cp cm, solvent=acetone)\\gaussian input\\0,1\S,0,2.234302,5.342315,7.7624 59\F,0,-0.198564,7.362743,1.42152\F,0,2.998687,10.100563,4.847679\O,0, 2.76137,5.89794,5.089917\H,0,1.817864,5.707475,5.021251\N,0,4.873588,6 .2276,1.52751\N,0,4.819748,8.234201,2.561548\N,0,4.70505,7.231194,3.45 993\N,0,1.903804,7.715301,8.766796\N,0,-0.137033,9.173427,15.922656\C, 0,4.921958,7.579991,1.423053\C,0,4.727332,6.046985,2.824482\C,0,4.4427 26,7.513023,4.846433\C,0,2.948309,7.29098,5.17366\C,0,2.060759,8.05626 9,4.149317\C,0,1.277396,7.345455,3.241153\C,0,0.552533,8.055219,2.3014 55\C,0,0.533896,9.44713,2.278533\C,0,1.343419,10.150885,3.152193\C,0,2 .099716,9.442019,4.040772\C,0,2.59426,7.819432,6.500906\C,0,2.235038,7 .103525,7.621654\C,0,1.793061,5.501511,9.374239\C,0,1.660239,6.846266, 9.749057\C,0,1.277558,7.323458,11.083198\C,0,1.080143,6.438972,12.1465 34\C,0,0.716226,6.910695,13.393869\C,0,0.545612,8.283466,13.591489\C,0 ,0.742725,9.176968,12.53429\C,0,1.106062,8.695202,11.291796\C,0,0.1689 52,8.774645,14.878381\H,0,5.042444,8.095788,0.484968\H,0,4.637785,5.10 9141,3.344172\H,0,1.259821,6.266843,3.208684\H,0,-0.156512,9.934271,1. 596494\H,0,2.603946,8.893405,6.620754\H,0,1.641137,4.62763,9.985839\H, 0,1.212597,5.375374,12.012429\H,0,0.56508,6.224202,14.213569\H,0,0.609 997,10.237113,12.692028\H,0,1.260092,9.375414,10.467615\H,0,4.721545,8 .543483,5.03035\H,0,5.030334,6.848485,5.476371\\Version=ES64L-G16RevA. 03\HF=-1756.80509\RMSD=9.333e-09\Dipole=0.3558579,-4.3584088,3.5171142 \Quadrupole=33.0638512,-88.4947628,55.4309117,-6.3547736,33.5617598,-1 8.656968\PG=C01 [X(C21H13F2N5O1S1)]\\@ WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 34 minutes 24.1 seconds. Elapsed time: 0 days 0 hours 8 minutes 47.1 seconds. File lengths (MBytes): RWF= 260 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 4 20:51:30 2023.