Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M062X_opt_dmso_NMR.com Output=Isavuconazole_GALJUC_2113413_M062X_opt_dmso_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-74737.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= 74739. 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 28-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ----------------------------------------------------------- # M062X/6-31G(d,p) nmr=giao nosymm scrf(cpcm, solvent=dmso) ----------------------------------------------------------- 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=21,74=-55/1,2,3,8; 4//1; 5/5=2,38=5,53=21/2; 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 -2.96306 7.94774 6.6652 F -2.01109 10.80332 2.88963 F 2.35091 9.52868 -0.057 O 1.10699 8.41069 4.44276 N 1.13401 11.17108 5.05735 N 2.18297 10.90191 5.86027 N 2.70098 12.55652 4.41223 N -0.48315 7.35597 6.49073 N 3.71282 4.22461 12.03898 C 3.09537 11.75683 5.43849 C 1.46143 12.15364 4.19902 C -0.08678 10.39309 5.13806 C -0.04497 9.17288 4.18294 C -1.33031 8.30815 4.3663 C -1.30378 7.07958 3.44712 C -1.46336 7.86101 5.79892 C -2.1947 7.25606 8.036 C -0.87603 7.01314 7.76974 C 2.93813 4.69794 11.32021 C 0.10744 6.4243 8.6968 C -0.14302 6.37171 10.07428 C 0.77959 5.80343 10.93831 C 1.97577 5.28547 10.42748 C 2.24241 5.34008 9.05514 C 1.31015 5.90744 8.19917 C 0.06133 9.66438 2.74431 C 1.17555 9.35282 1.96613 C 1.26624 9.84197 0.67207 C 0.2872 10.64053 0.10349 C -0.8293 10.95738 0.87083 C -0.91983 10.46746 2.16286 H 4.07597 11.80975 5.88975 H 0.77334 12.53782 3.45834 H 0.97309 7.97469 5.30397 H -2.19549 8.92853 4.11894 H -2.7512 7.05161 8.93857 H -1.05713 6.79216 10.47939 H 0.58436 5.76585 12.00393 H 3.17139 4.93736 8.6676 H 1.50579 5.94721 7.13391 H 1.96572 8.73589 2.37401 H 0.40065 11.00201 -0.9114 H -1.62846 11.57824 0.48347 H -0.93515 11.03821 4.9039 H -0.17118 10.05314 6.17176 H -0.41593 6.47901 3.65569 H -2.19172 6.46552 3.61137 H -1.28333 7.38622 2.39895 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.947736 6.665198 2 9 0 -2.011089 10.803317 2.889626 3 9 0 2.350906 9.528676 -0.057000 4 8 0 1.106991 8.410690 4.442761 5 7 0 1.134013 11.171083 5.057352 6 7 0 2.182971 10.901908 5.860266 7 7 0 2.700983 12.556523 4.412226 8 7 0 -0.483147 7.355970 6.490733 9 7 0 3.712820 4.224613 12.038981 10 6 0 3.095372 11.756834 5.438493 11 6 0 1.461426 12.153638 4.199021 12 6 0 -0.086784 10.393092 5.138056 13 6 0 -0.044971 9.172881 4.182936 14 6 0 -1.330308 8.308152 4.366296 15 6 0 -1.303777 7.079584 3.447119 16 6 0 -1.463361 7.861012 5.798920 17 6 0 -2.194696 7.256057 8.035996 18 6 0 -0.876033 7.013138 7.769742 19 6 0 2.938131 4.697936 11.320208 20 6 0 0.107444 6.424303 8.696796 21 6 0 -0.143023 6.371706 10.074278 22 6 0 0.779594 5.803431 10.938309 23 6 0 1.975771 5.285466 10.427480 24 6 0 2.242412 5.340075 9.055138 25 6 0 1.310153 5.907440 8.199174 26 6 0 0.061327 9.664376 2.744309 27 6 0 1.175548 9.352822 1.966127 28 6 0 1.266243 9.841965 0.672074 29 6 0 0.287203 10.640533 0.103487 30 6 0 -0.829299 10.957376 0.870829 31 6 0 -0.919834 10.467458 2.162863 32 1 0 4.075970 11.809752 5.889749 33 1 0 0.773335 12.537825 3.458342 34 1 0 0.973087 7.974689 5.303969 35 1 0 -2.195491 8.928530 4.118941 36 1 0 -2.751201 7.051606 8.938574 37 1 0 -1.057133 6.792155 10.479390 38 1 0 0.584363 5.765849 12.003934 39 1 0 3.171390 4.937363 8.667604 40 1 0 1.505785 5.947210 7.133912 41 1 0 1.965724 8.735890 2.374009 42 1 0 0.400647 11.002013 -0.911395 43 1 0 -1.628458 11.578237 0.483470 44 1 0 -0.935149 11.038206 4.903904 45 1 0 -0.171180 10.053139 6.171761 46 1 0 -0.415932 6.479008 3.655685 47 1 0 -2.191719 6.465523 3.611370 48 1 0 -1.283328 7.386224 2.398949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828616 0.000000 3 F 8.713525 5.416116 0.000000 4 O 4.660348 4.226028 4.800528 0.000000 5 N 5.455375 3.837441 5.507715 2.828113 0.000000 6 N 5.988042 5.140483 6.076842 3.061572 1.348124 7 N 7.641868 5.253158 5.409657 4.441810 2.188841 8 N 2.555500 5.214094 7.458238 2.799136 4.384618 9 N 9.343796 12.639350 13.277826 9.056276 10.180709 10 C 7.260757 5.786351 5.976568 4.017689 2.082139 11 C 6.583896 3.949208 5.078909 3.767585 1.345119 12 C 4.072453 2.987754 5.803288 2.416289 1.449872 13 C 4.022167 2.862969 4.883019 1.405511 2.479399 14 C 2.842661 2.978232 5.882734 2.440653 3.840158 15 C 3.723296 3.831093 5.624376 2.928301 5.027528 16 C 1.734084 4.173866 7.184813 2.957706 4.272335 17 C 1.716941 6.253150 9.556353 5.014544 5.939701 18 C 2.539520 6.282463 8.831702 4.117565 5.355917 19 C 8.188671 11.525848 12.374237 8.027259 9.185850 20 C 3.984497 7.575432 9.555061 4.800171 6.068881 21 C 4.696625 8.645697 10.900869 6.118331 7.059347 22 C 6.071652 9.877655 11.715088 7.006935 7.970129 23 C 6.755329 10.156819 11.316796 6.807251 8.011699 24 C 6.293538 9.271074 10.029317 5.656136 7.156221 25 C 4.977571 7.949312 9.075292 4.518647 6.132537 26 C 5.240909 2.369222 3.620486 2.355819 2.961586 27 C 6.417444 3.620972 2.346366 2.650666 3.586568 28 C 7.575792 4.072179 1.343947 4.036334 4.584180 29 C 7.802012 3.615414 2.349649 4.947075 5.053647 30 C 6.869175 2.344334 3.607735 4.795157 4.628957 31 C 5.549304 1.353449 4.062861 3.679164 3.618210 32 H 8.066250 6.860462 6.598710 4.739434 3.123443 33 H 6.731528 3.329410 4.888899 4.256013 2.134222 34 H 4.164961 4.768175 5.749196 0.974529 3.209930 35 H 2.834526 2.249455 6.202289 3.358483 4.122530 36 H 2.452788 7.156317 10.634271 6.078247 6.865046 37 H 4.417689 8.637359 11.406962 6.613923 7.305794 38 H 6.771035 10.732337 12.757181 8.027432 8.818938 39 H 7.120633 9.728953 9.893031 5.845942 7.486260 40 H 4.918572 7.346029 8.077768 3.670159 5.633752 41 H 6.582429 4.511669 2.585861 2.263385 3.717827 42 H 8.834471 4.505964 2.589251 5.990064 6.016008 43 H 7.292150 2.556657 4.508675 5.761252 5.358863 44 H 4.094578 2.295678 6.139007 3.359588 2.079095 45 H 3.531399 3.836723 6.740433 2.705698 2.048227 46 H 4.207395 4.672368 5.544357 2.582669 5.136396 47 H 3.481061 4.401136 6.593579 3.918721 5.940846 48 H 4.619271 3.528020 4.881541 3.307616 5.218793 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.480999 6.442408 0.000000 9 N 9.225141 11.340720 7.628538 0.000000 10 C 1.319571 1.359511 5.768935 10.034044 0.000000 11 C 2.201634 1.320710 5.661354 11.375552 2.088905 12 C 2.435625 3.602625 3.348275 10.005493 3.475079 13 C 3.281264 4.363699 2.969695 10.016177 4.256171 14 C 4.615479 5.856797 2.477411 10.048807 5.712238 15 C 5.708840 6.853203 3.164397 10.350710 6.722704 16 C 4.748321 6.427480 1.301727 8.885641 6.007444 17 C 6.098360 8.074300 2.308077 7.753211 7.415446 18 C 5.303408 7.402505 1.381216 6.860018 6.611311 19 C 8.298825 10.465842 6.487998 1.157935 9.189523 20 C 5.692334 7.917582 2.466478 5.385868 6.926770 21 C 6.609907 8.854330 3.731790 4.830900 7.808797 22 C 7.331470 9.585705 4.877071 3.508270 8.429342 23 C 7.242016 9.464538 5.082444 2.596090 8.247551 24 C 6.414416 8.593256 4.250727 3.508515 7.415016 25 C 5.583638 7.777255 2.869309 4.832063 6.709976 26 C 3.967625 4.256083 4.434059 11.371691 4.565352 27 C 4.310323 4.309762 5.216392 11.584415 4.639216 28 C 5.374124 4.839012 6.564856 12.913054 5.452631 29 C 6.066528 5.297413 7.223483 13.976942 6.131413 30 C 5.828493 5.249920 6.683806 13.809003 6.075009 31 C 4.846332 4.747014 5.348132 12.568703 5.339862 32 H 2.099642 2.152053 6.401789 9.771349 1.080743 33 H 3.229944 2.150830 6.133984 12.303554 3.150048 34 H 3.215882 4.977352 1.977837 8.181051 4.338987 35 H 5.108558 6.101132 3.321214 10.943583 6.142781 36 H 6.974730 8.973196 3.350915 7.706360 8.280830 37 H 6.980304 9.173977 4.068996 5.637113 8.203778 38 H 8.165740 10.403238 5.836390 3.487675 9.235913 39 H 6.665877 8.739629 4.893268 3.488172 7.545735 40 H 5.160406 7.247006 2.520741 5.647835 6.257233 41 H 4.110087 4.392285 4.984833 10.808129 4.448963 42 H 7.003006 6.004081 8.298567 14.987191 6.939191 43 H 6.625281 5.927582 7.431452 14.701526 6.848264 44 H 3.264334 3.970956 4.034996 10.905869 4.128839 45 H 2.521798 4.196691 2.733823 9.136818 3.756411 46 H 5.583594 6.871950 2.968346 9.612936 6.585067 47 H 6.623968 7.853673 3.464512 10.531376 7.699979 48 H 6.029592 6.830813 4.169401 11.308735 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339821 1.550135 0.000000 14 C 4.754947 2.547340 1.559958 0.000000 15 C 5.827326 3.914036 2.551061 1.534591 0.000000 16 C 5.435135 2.956879 2.518776 1.506668 2.483358 17 C 7.216364 4.762598 4.810572 3.914175 4.677892 18 C 6.681205 4.355775 4.268528 3.669724 4.344243 19 C 10.415347 8.933304 8.936704 8.922451 9.254813 20 C 7.408679 5.334195 5.287045 4.936522 5.475404 21 C 8.397835 6.367181 6.524117 6.143332 6.765181 22 C 9.284828 7.447049 7.593956 7.342797 7.879526 23 C 9.286013 7.636752 7.628219 7.536892 7.918316 24 C 8.403360 6.804533 6.607638 6.599928 6.859390 25 C 7.418834 5.607401 5.350667 5.237023 5.548746 26 C 3.205135 2.506589 1.523980 2.531172 3.006427 27 C 3.593343 3.568862 2.536984 3.623736 3.675323 28 C 4.221526 4.698874 3.806981 4.768851 4.683655 29 C 4.521248 5.054501 4.348131 5.121317 5.137261 30 C 4.213707 4.367948 3.843130 4.414486 4.679708 31 C 3.558025 3.090514 2.553823 3.112267 3.643407 32 H 3.132516 4.460996 5.181549 6.618909 7.568527 33 H 1.081515 2.856768 3.538009 4.810388 5.840113 34 H 4.350057 2.645662 1.931016 2.509194 3.071354 35 H 4.876554 2.762278 2.165303 1.092975 2.159884 36 H 8.138816 5.719142 5.868525 4.950108 5.679075 37 H 8.633173 6.514459 6.807177 6.304188 7.042463 38 H 10.123722 8.306750 8.554060 8.274224 8.860590 39 H 8.658339 7.269002 6.956784 7.080166 7.202062 40 H 6.865515 5.126947 4.638756 4.612718 4.771619 41 H 3.907171 3.820872 2.739721 3.875048 3.818973 42 H 5.344890 6.099527 5.431069 6.173096 6.106321 43 H 4.866599 5.044452 4.688200 5.085144 5.396898 44 H 2.735803 1.091202 2.188984 2.810404 4.234241 45 H 3.311978 1.091438 2.178579 2.765549 4.189091 46 H 6.001759 4.198311 2.769938 2.164906 1.091998 47 H 6.785680 4.710342 3.502142 2.169614 1.092012 48 H 5.788106 4.239774 2.812167 2.173157 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430089 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608778 5.702089 0.000000 20 C 3.595726 2.535413 1.474240 4.227934 0.000000 21 C 4.715932 3.024241 2.501924 3.721204 1.401056 22 C 5.973090 4.402266 3.774163 2.455045 2.421084 23 C 6.315428 5.195692 4.263943 1.438156 2.789778 24 C 5.539931 4.939389 3.765114 2.454976 2.421167 25 C 4.155724 3.758904 2.487245 3.722105 1.400458 26 C 3.861016 6.236312 5.758705 10.319282 6.777337 27 C 4.886680 7.252467 6.585215 10.595919 7.417478 28 C 6.136731 8.537703 7.935269 11.943157 8.798829 29 C 6.574813 8.974363 8.560524 12.967525 9.573603 30 C 5.854535 8.179468 7.946962 12.750045 9.092414 31 C 4.506650 6.814107 6.585692 11.490354 7.752076 32 H 6.803307 8.041378 7.145923 9.020116 7.254776 33 H 5.688031 7.593497 7.199358 11.311903 8.078364 34 H 2.488811 4.244438 3.228601 7.126966 3.829401 35 H 2.120834 4.259165 4.328746 9.803583 5.703632 36 H 3.488710 1.079882 2.209955 6.601548 2.936634 37 H 4.818120 2.734854 2.724669 4.588558 2.160832 38 H 6.861857 5.068375 4.649394 2.673601 3.405609 39 H 6.185304 5.879639 4.636446 2.673582 3.405820 40 H 3.776330 4.027455 2.685803 4.597540 2.150717 41 H 4.924840 7.180327 6.336986 9.863322 6.983858 42 H 7.639944 10.041105 9.638629 13.992581 10.647006 43 H 6.488376 8.720236 8.631108 13.624506 9.850640 44 H 3.342847 5.069626 4.941426 9.816836 6.063096 45 H 2.571801 3.923475 3.505990 8.053106 4.429660 46 H 2.756900 4.791130 4.174021 8.553763 5.068502 47 H 2.695045 4.494693 4.395790 9.426872 5.581165 48 H 3.437679 5.711728 5.399120 10.229197 6.520921 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429170 1.399072 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038152 9.086498 9.048263 7.955078 6.740155 27 C 8.738867 9.656863 9.422220 8.215498 7.123177 28 C 10.120779 11.042743 10.790415 9.565338 8.493506 29 C 10.854706 11.875747 11.752142 10.585356 9.433385 30 C 10.305475 11.423915 11.461612 10.390977 9.153346 31 C 8.942545 10.082145 10.175533 9.153869 7.886929 32 H 8.054969 8.510578 8.219985 7.432250 6.915235 33 H 9.090178 10.064890 10.129731 9.235254 8.168578 34 H 5.154717 6.041323 5.872620 4.756432 3.573422 35 H 6.798236 8.069768 8.394582 7.545729 6.169670 36 H 2.924838 4.245397 5.261212 5.280066 4.283740 37 H 1.084661 2.135825 3.386933 3.876084 3.403843 38 H 2.149355 1.084013 2.156848 3.409664 3.875954 39 H 3.875746 3.409819 2.155886 1.084140 2.150507 40 H 3.397722 3.875753 3.392106 2.145307 1.083807 41 H 8.326483 9.129811 8.761502 7.499707 6.508644 42 H 11.933999 12.945437 12.795703 11.609540 10.477802 43 H 11.013541 12.184037 12.307427 11.285911 10.016260 44 H 7.009740 8.170511 8.489839 7.732938 6.498072 45 H 5.365015 6.456312 6.741754 6.029284 4.846810 46 H 6.425288 7.410958 7.280247 6.125198 4.893807 47 H 6.780497 7.934173 8.075882 7.110750 5.798492 48 H 7.825613 8.926452 8.915841 7.805282 6.523462 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532973 5.462944 6.244268 7.014461 7.069496 33 H 3.045243 3.540159 3.908185 3.884726 3.429501 34 H 3.199720 3.616826 5.002710 5.884061 5.638949 35 H 2.743048 4.022255 4.969795 5.021812 4.066070 36 H 7.287373 8.326462 9.605258 10.008549 9.167184 37 H 8.326589 9.166108 10.530093 11.147942 10.474990 38 H 10.060454 10.675835 12.061954 12.863572 12.365129 39 H 8.191616 8.269792 9.571479 10.685915 10.631828 40 H 5.930632 6.197842 7.548632 8.540439 8.353478 41 H 2.150799 1.082290 2.146918 3.405931 3.873849 42 H 3.907503 3.405941 2.145307 1.083293 2.165891 43 H 3.410224 3.874686 3.380755 2.166433 1.083591 44 H 2.746675 3.990751 4.917876 4.969536 4.035273 45 H 3.457257 4.471183 5.688351 6.113845 5.417624 46 H 3.347380 3.694079 4.800117 5.516412 5.289809 47 H 4.007577 4.730941 5.656618 5.990076 5.435393 48 H 2.667836 3.178193 3.938664 4.280916 3.910808 31 32 33 34 35 31 C 0.000000 32 H 6.375695 0.000000 33 H 2.971785 4.165240 0.000000 34 H 4.434365 4.967769 4.926302 0.000000 35 H 2.796755 7.125196 4.719887 3.514824 0.000000 36 H 7.805909 8.862593 8.517857 5.285145 5.201973 37 H 9.093477 8.519967 9.255185 5.683763 6.805532 38 H 11.009742 9.279189 10.905160 7.065381 8.938862 39 H 9.467403 7.467561 9.521245 5.037055 8.088458 40 H 7.143360 6.520981 7.581722 2.782648 5.628300 41 H 3.371847 5.124665 4.129441 3.185816 4.516371 42 H 3.388286 7.772773 4.646743 6.937084 6.028561 43 H 2.134558 7.862694 3.941990 6.556737 4.534217 44 H 2.799874 5.165122 2.693961 3.631329 2.579799 45 H 4.099196 4.604726 3.798475 2.526334 3.094616 46 H 4.288376 7.320181 6.177586 2.623600 3.062939 47 H 4.441998 8.546094 6.759276 3.893388 2.514766 48 H 3.111570 7.776590 5.647227 3.725163 2.483772 36 37 38 39 40 36 H 0.000000 37 H 2.304625 0.000000 38 H 4.709097 2.464152 0.000000 39 H 6.294484 4.960164 4.302348 0.000000 40 H 4.753780 4.298221 4.959740 2.479162 0.000000 41 H 8.257100 8.866396 10.171763 7.449280 5.535789 42 H 11.070761 12.231027 13.937607 11.671085 9.565528 43 H 9.656072 11.097360 13.092040 11.581010 9.260687 44 H 5.955635 7.009271 8.973132 8.261319 6.070365 45 H 4.829178 5.474906 7.277770 6.600998 4.538348 46 H 5.804332 6.860915 8.438154 6.353336 4.009223 47 H 5.388471 6.968764 8.867429 7.527530 5.133078 48 H 6.710687 8.105406 9.918146 8.070779 5.680650 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485097 5.966855 4.506944 0.000000 45 H 4.552409 7.169271 6.066814 1.778051 0.000000 46 H 3.522569 6.479398 6.126606 4.755410 4.377780 47 H 4.895913 6.910536 6.020039 4.915185 4.848625 48 H 3.518318 5.183443 4.621812 4.442184 4.752202 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776176 1.772803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358838 0.0722488 0.0650758 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8919955122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. ------------------------------------------------------------------------------ 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= 48. 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2019. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2239 1111. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2019. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1282 225. Error on total polarization charges = 0.01071 SCF Done: E(RM062X) = -1794.88293066 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0070 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13651612D+02 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) 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= 1.66D-12 3.33D-08 XBig12= 7.95D+02 5.56D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.66D-12 3.33D-08 XBig12= 7.18D+00 6.31D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 9.13D-02 5.72D-02. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 6.75D-04 3.86D-03. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 1.03D-05 6.07D-04. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 1.84D-07 8.69D-05. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 3.39D-09 1.15D-05. 3 vectors produced by pass 7 Test12= 1.66D-12 3.33D-08 XBig12= 7.34D-11 1.76D-06. 3 vectors produced by pass 8 Test12= 1.66D-12 3.33D-08 XBig12= 1.00D-12 1.64D-07. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 27 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 240.2182 Anisotropy = 182.5828 XX= 145.3364 YX= 117.6001 ZX= -158.7570 XY= 51.2024 YY= 319.4065 ZY= 72.8252 XZ= -99.5671 YZ= 61.2879 ZZ= 255.9117 Eigenvalues: 21.3995 337.3150 361.9401 2 F Isotropic = 311.7850 Anisotropy = 143.4554 XX= 313.2580 YX= 57.6743 ZX= 1.1935 XY= 46.0101 YY= 354.9957 ZY= 58.1097 XZ= 9.0160 YZ= 51.9390 ZZ= 267.1012 Eigenvalues: 235.4267 292.5063 407.4219 3 F Isotropic = 309.0629 Anisotropy = 117.2009 XX= 319.1953 YX= 43.7524 ZX= -12.1361 XY= 44.5298 YY= 337.6011 ZY= 57.3049 XZ= -11.7744 YZ= 56.2406 ZZ= 270.3924 Eigenvalues: 225.9270 314.0650 387.1969 4 O Isotropic = 294.3210 Anisotropy = 91.6049 XX= 255.1622 YX= 13.4949 ZX= -15.7301 XY= -4.2982 YY= 288.5987 ZY= -28.3925 XZ= 4.6910 YZ= -36.1436 ZZ= 339.2022 Eigenvalues: 254.5167 273.0554 355.3909 5 N Isotropic = 28.7493 Anisotropy = 167.7313 XX= -62.6937 YX= -77.1939 ZX= -26.4207 XY= -67.4751 YY= 61.5330 ZY= 44.7897 XZ= -33.8582 YZ= 35.6437 ZZ= 87.4086 Eigenvalues: -96.5792 42.2569 140.5702 6 N Isotropic = -67.4032 Anisotropy = 342.1462 XX= -202.4729 YX= -52.7029 ZX= -127.1580 XY= -45.5776 YY= 25.3818 ZY= 116.8011 XZ= -154.1851 YZ= 105.1041 ZZ= -25.1185 Eigenvalues: -280.5117 -82.3922 160.6942 7 N Isotropic = -16.9111 Anisotropy = 380.3662 XX= -116.9658 YX= -45.6341 ZX= -132.1986 XY= -61.4842 YY= 52.7394 ZY= 154.2084 XZ= -111.5592 YZ= 165.8163 ZZ= 13.4930 Eigenvalues: -198.4185 -88.9811 236.6664 8 N Isotropic = -69.3660 Anisotropy = 425.9771 XX= -76.0726 YX= 80.8026 ZX= -19.4133 XY= 88.1645 YY= 120.5177 ZY= 205.3407 XZ= 13.8673 YZ= 156.7606 ZZ= -252.5430 Eigenvalues: -330.7999 -91.9167 214.6188 9 N Isotropic = -36.9867 Anisotropy = 413.9601 XX= 13.6947 YX= -121.2059 ZX= 163.6676 XY= -119.6992 YY= -118.4367 ZY= -104.8648 XZ= 163.8138 YZ= -104.6471 ZZ= -6.2180 Eigenvalues: -190.7011 -159.2457 238.9867 10 C Isotropic = 38.5451 Anisotropy = 125.7561 XX= -15.4880 YX= -8.9777 ZX= -61.4003 XY= -11.3286 YY= 80.8024 ZY= 38.0175 XZ= -55.9702 YZ= 41.0309 ZZ= 50.3209 Eigenvalues: -50.9092 44.1621 122.3825 11 C Isotropic = 44.5831 Anisotropy = 124.9124 XX= 33.6270 YX= 4.4173 ZX= -45.9230 XY= -9.1851 YY= 61.5936 ZY= 66.1866 XZ= -44.6411 YZ= 65.2888 ZZ= 38.5287 Eigenvalues: -34.4653 40.3566 127.8581 12 C Isotropic = 137.3493 Anisotropy = 34.0702 XX= 142.2308 YX= 15.6291 ZX= -6.2342 XY= 17.7434 YY= 143.7657 ZY= 5.8796 XZ= -0.7237 YZ= 10.1732 ZZ= 126.0515 Eigenvalues: 117.9706 134.0146 160.0627 13 C Isotropic = 115.5592 Anisotropy = 20.0110 XX= 121.5457 YX= -5.1603 ZX= 9.6794 XY= -0.4590 YY= 120.4182 ZY= -5.0591 XZ= 11.9745 YZ= -2.3003 ZZ= 104.7137 Eigenvalues: 99.2083 118.5695 128.8999 14 C Isotropic = 151.4197 Anisotropy = 22.3275 XX= 144.4895 YX= 11.5780 ZX= -0.3210 XY= 12.2307 YY= 153.6714 ZY= -6.6368 XZ= -11.0052 YZ= -1.8274 ZZ= 156.0982 Eigenvalues: 136.0390 151.9154 166.3047 15 C Isotropic = 176.6675 Anisotropy = 26.7665 XX= 164.5736 YX= -1.4254 ZX= -2.2002 XY= 3.5122 YY= 178.5265 ZY= 14.2729 XZ= -2.7943 YZ= 7.6304 ZZ= 186.9025 Eigenvalues: 163.7850 171.7057 194.5118 16 C Isotropic = 2.2468 Anisotropy = 154.9685 XX= -23.2394 YX= 37.5111 ZX= -5.4008 XY= 14.2997 YY= 79.5292 ZY= 57.2438 XZ= 32.3837 YZ= 50.4640 ZZ= -49.5494 Eigenvalues: -69.4281 -29.3907 105.5591 17 C Isotropic = 63.3372 Anisotropy = 135.9087 XX= 51.2211 YX= 9.0166 ZX= 39.1493 XY= 11.7371 YY= 137.3994 ZY= 37.0209 XZ= 24.2543 YZ= 50.6429 ZZ= 1.3911 Eigenvalues: -22.1096 58.1782 153.9430 18 C Isotropic = 35.1849 Anisotropy = 102.6227 XX= 42.7588 YX= 7.2198 ZX= 19.0667 XY= 13.6364 YY= 81.5898 ZY= 51.0525 XZ= -12.9936 YZ= 47.3470 ZZ= -18.7939 Eigenvalues: -38.9019 40.8565 103.6001 19 C Isotropic = 72.1779 Anisotropy = 340.2830 XX= 112.5240 YX= -97.0269 ZX= 136.7542 XY= -97.0678 YY= 9.1692 ZY= -86.6318 XZ= 136.9289 YZ= -86.2036 ZZ= 94.8404 Eigenvalues: -49.6196 -32.8800 299.0332 20 C Isotropic = 45.6526 Anisotropy = 201.1334 XX= 15.9073 YX= 81.6867 ZX= -27.3487 XY= 91.3120 YY= 132.1215 ZY= 29.0719 XZ= -21.1306 YZ= 34.7484 ZZ= -11.0710 Eigenvalues: -58.7107 15.9269 179.7415 21 C Isotropic = 58.4833 Anisotropy = 189.1946 XX= 9.2144 YX= 85.9386 ZX= 30.5437 XY= 82.0916 YY= 143.7924 ZY= -13.7132 XZ= 38.8363 YZ= -0.5722 ZZ= 22.4432 Eigenvalues: -47.9796 38.8165 184.6131 22 C Isotropic = 50.3989 Anisotropy = 201.5236 XX= 55.0236 YX= 61.6790 ZX= 18.2347 XY= 60.7269 YY= 152.3194 ZY= 19.8360 XZ= 31.5282 YZ= 14.6190 ZZ= -56.1462 Eigenvalues: -61.5523 28.0011 184.7480 23 C Isotropic = 72.0474 Anisotropy = 154.3129 XX= 44.7949 YX= 68.2745 ZX= -38.3841 XY= 68.7591 YY= 136.2040 ZY= 40.2775 XZ= -39.8087 YZ= 37.6791 ZZ= 35.1434 Eigenvalues: -33.3831 74.6027 174.9227 24 C Isotropic = 49.8953 Anisotropy = 202.4381 XX= -8.6071 YX= 88.9700 ZX= 42.9382 XY= 90.8252 YY= 140.5914 ZY= -0.9429 XZ= 29.9428 YZ= 7.0242 ZZ= 17.7016 Eigenvalues: -63.4176 28.2495 184.8541 25 C Isotropic = 57.3063 Anisotropy = 193.7585 XX= 57.4862 YX= 59.3623 ZX= 25.2325 XY= 64.3187 YY= 154.1259 ZY= 9.5330 XZ= 27.4138 YZ= 14.1113 ZZ= -39.6933 Eigenvalues: -46.4500 31.8901 186.4786 26 C Isotropic = 52.3015 Anisotropy = 171.0542 XX= 43.4995 YX= 55.7616 ZX= 32.1208 XY= 60.5997 YY= 113.4221 ZY= 47.9084 XZ= 21.2860 YZ= 54.4109 ZZ= -0.0171 Eigenvalues: -20.1249 10.6918 166.3376 27 C Isotropic = 68.1754 Anisotropy = 172.4520 XX= 32.6522 YX= 84.2074 ZX= 0.1478 XY= 81.1332 YY= 115.6430 ZY= 51.9882 XZ= 11.0385 YZ= 47.6679 ZZ= 56.2310 Eigenvalues: -24.8633 46.2461 183.1434 28 C Isotropic = 28.0196 Anisotropy = 112.0158 XX= -15.0886 YX= 42.8034 ZX= 58.3409 XY= 40.5304 YY= 78.6291 ZY= 2.0460 XZ= 62.6707 YZ= -1.1903 ZZ= 20.5184 Eigenvalues: -68.0787 49.4407 102.6968 29 C Isotropic = 68.5264 Anisotropy = 167.2476 XX= 72.6376 YX= 47.4379 ZX= 32.9135 XY= 50.3231 YY= 127.6576 ZY= 55.6538 XZ= 28.3983 YZ= 57.8487 ZZ= 5.2840 Eigenvalues: -18.5657 44.1201 180.0248 30 C Isotropic = 67.2518 Anisotropy = 166.0843 XX= 36.9874 YX= 79.3476 ZX= 3.4390 XY= 79.6636 YY= 111.0935 ZY= 50.3149 XZ= 7.1976 YZ= 48.2993 ZZ= 53.6746 Eigenvalues: -21.2327 45.0135 177.9747 31 C Isotropic = 33.4624 Anisotropy = 98.7273 XX= -10.1615 YX= 42.4618 ZX= 49.0351 XY= 41.2683 YY= 77.4890 ZY= -4.6194 XZ= 56.1424 YZ= -4.8526 ZZ= 33.0597 Eigenvalues: -56.1250 57.2317 99.2806 32 H Isotropic = 23.6132 Anisotropy = 4.5678 XX= 24.2918 YX= 2.3529 ZX= 0.9664 XY= 2.8743 YY= 23.6529 ZY= -1.5997 XZ= 0.8584 YZ= -1.6913 ZZ= 22.8950 Eigenvalues: 20.1145 24.0667 26.6584 33 H Isotropic = 24.3489 Anisotropy = 8.4006 XX= 21.9369 YX= 3.3930 ZX= 2.0467 XY= 3.5269 YY= 28.4362 ZY= 0.5447 XZ= -0.2778 YZ= -0.5692 ZZ= 22.6737 Eigenvalues: 20.1720 22.9255 29.9494 34 H Isotropic = 26.0881 Anisotropy = 26.1835 XX= 22.8981 YX= -2.2173 ZX= -2.5081 XY= -0.5930 YY= 20.8114 ZY= -15.7977 XZ= -0.4776 YZ= -12.7630 ZZ= 34.5549 Eigenvalues: 11.4901 23.2304 43.5438 35 H Isotropic = 27.6116 Anisotropy = 6.1144 XX= 29.8806 YX= -2.3672 ZX= -1.9357 XY= -2.2212 YY= 26.7892 ZY= -5.1898 XZ= -0.0182 YZ= -3.5902 ZZ= 26.1651 Eigenvalues: 21.4520 29.6950 31.6879 36 H Isotropic = 23.3850 Anisotropy = 6.2513 XX= 25.0594 YX= -1.8285 ZX= 0.2977 XY= -0.4622 YY= 19.4888 ZY= -2.6857 XZ= 2.0821 YZ= -2.6664 ZZ= 25.6067 Eigenvalues: 18.4163 24.1861 27.5525 37 H Isotropic = 22.9558 Anisotropy = 9.9392 XX= 22.4684 YX= -2.0300 ZX= 2.8901 XY= -1.9461 YY= 18.4807 ZY= -1.1277 XZ= 2.1665 YZ= -3.1398 ZZ= 27.9184 Eigenvalues: 17.5419 21.7436 29.5820 38 H Isotropic = 23.2289 Anisotropy = 6.8798 XX= 26.1795 YX= -3.0964 ZX= 0.0336 XY= -3.2521 YY= 21.1617 ZY= -0.8576 XZ= 0.6659 YZ= -1.0518 ZZ= 22.3454 Eigenvalues: 19.4482 22.4230 27.8154 39 H Isotropic = 23.1477 Anisotropy = 7.9441 XX= 21.7000 YX= -1.4606 ZX= 1.7384 XY= -1.3458 YY= 20.4214 ZY= -2.5022 XZ= 1.1084 YZ= -1.9459 ZZ= 27.3216 Eigenvalues: 19.3246 21.6747 28.4437 40 H Isotropic = 22.6424 Anisotropy = 10.5903 XX= 24.6994 YX= -4.4928 ZX= 1.9020 XY= -5.6618 YY= 20.6873 ZY= -3.9536 XZ= 1.3765 YZ= -2.8366 ZZ= 22.5405 Eigenvalues: 16.5353 21.6893 29.7026 41 H Isotropic = 24.0274 Anisotropy = 11.9931 XX= 22.4045 YX= -0.8826 ZX= -5.2237 XY= 0.0572 YY= 20.1716 ZY= -1.0153 XZ= -4.5388 YZ= -0.7720 ZZ= 29.5061 Eigenvalues: 19.2496 20.8097 32.0228 42 H Isotropic = 23.9741 Anisotropy = 4.0690 XX= 25.3137 YX= -2.5679 ZX= -0.5165 XY= -2.4101 YY= 22.0916 ZY= -1.2400 XZ= -0.5026 YZ= -1.4202 ZZ= 24.5170 Eigenvalues: 20.2680 24.9675 26.6868 43 H Isotropic = 23.8293 Anisotropy = 6.1266 XX= 23.1645 YX= -0.9934 ZX= -1.4896 XY= -0.9081 YY= 21.3594 ZY= -2.2063 XZ= -1.0842 YZ= -2.2204 ZZ= 26.9639 Eigenvalues: 20.0175 23.5566 27.9137 44 H Isotropic = 26.9590 Anisotropy = 5.1336 XX= 28.2303 YX= -1.3657 ZX= 1.8928 XY= -2.8734 YY= 27.9158 ZY= -0.5519 XZ= -0.3313 YZ= -0.7546 ZZ= 24.7308 Eigenvalues: 24.5459 25.9496 30.3814 45 H Isotropic = 27.7716 Anisotropy = 8.0820 XX= 26.0253 YX= 4.5137 ZX= -2.3998 XY= 4.0196 YY= 28.1813 ZY= -3.1578 XZ= -0.4652 YZ= -1.1731 ZZ= 29.1083 Eigenvalues: 22.6955 27.4598 33.1596 46 H Isotropic = 30.0699 Anisotropy = 6.9728 XX= 30.1174 YX= -2.1132 ZX= 0.8424 XY= -3.5490 YY= 32.8680 ZY= 1.3392 XZ= 0.4494 YZ= 1.2471 ZZ= 27.2243 Eigenvalues: 26.3809 29.1104 34.7184 47 H Isotropic = 30.7411 Anisotropy = 10.0594 XX= 31.6941 YX= 4.7893 ZX= -0.0782 XY= 6.2767 YY= 31.7117 ZY= 2.4325 XZ= -0.0224 YZ= 1.4464 ZZ= 28.8174 Eigenvalues: 25.5377 29.2381 37.4474 48 H Isotropic = 30.9838 Anisotropy = 7.6194 XX= 26.4984 YX= 3.2953 ZX= -0.1976 XY= 3.1086 YY= 30.4197 ZY= -0.6111 XZ= 1.2726 YZ= 0.2277 ZZ= 36.0331 Eigenvalues: 24.6766 32.2112 36.0634 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 -- -89.97359 -25.28176 -25.26912 -19.64519 -14.85510 Alpha occ. eigenvalues -- -14.79102 -14.78594 -14.77503 -14.75690 -10.64729 Alpha occ. eigenvalues -- -10.64309 -10.63694 -10.63660 -10.61888 -10.60608 Alpha occ. eigenvalues -- -10.60241 -10.60205 -10.60184 -10.59681 -10.59507 Alpha occ. eigenvalues -- -10.58801 -10.58244 -10.58175 -10.58014 -10.57965 Alpha occ. eigenvalues -- -10.57335 -10.57264 -10.57079 -10.57000 -10.56820 Alpha occ. eigenvalues -- -10.54580 -8.31984 -6.23951 -6.23726 -6.23547 Alpha occ. eigenvalues -- -1.37795 -1.36872 -1.20342 -1.16301 -1.09713 Alpha occ. eigenvalues -- -1.02605 -1.01548 -0.98818 -0.98731 -0.95185 Alpha occ. eigenvalues -- -0.93017 -0.91142 -0.90151 -0.87705 -0.86618 Alpha occ. 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3.05236 Alpha virt. eigenvalues -- 3.06941 3.07551 3.08939 3.11394 3.14133 Alpha virt. eigenvalues -- 3.17229 3.17505 3.18658 3.19445 3.21340 Alpha virt. eigenvalues -- 3.22262 3.23887 3.26175 3.28720 3.31955 Alpha virt. eigenvalues -- 3.35234 3.36129 3.37411 3.38783 3.44784 Alpha virt. eigenvalues -- 3.45660 3.46851 3.47608 3.48938 3.50539 Alpha virt. eigenvalues -- 3.50651 3.57502 3.58426 3.78025 3.78814 Alpha virt. eigenvalues -- 3.82540 4.00221 4.04630 4.06673 4.07790 Alpha virt. eigenvalues -- 4.11031 4.12949 4.14138 4.16611 4.17164 Alpha virt. eigenvalues -- 4.19630 4.23682 4.26962 4.27832 4.32055 Alpha virt. eigenvalues -- 4.34998 4.40289 4.41723 4.43495 4.45068 Alpha virt. eigenvalues -- 4.46826 4.48166 4.53999 4.64470 4.65300 Alpha virt. eigenvalues -- 4.69897 4.76445 4.87598 4.91403 5.32331 Alpha virt. eigenvalues -- 5.79786 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.258471 -0.000071 0.000000 -0.000339 -0.000011 -0.000002 2 F -0.000071 9.110033 0.000000 0.000018 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-0.090666 13 C 0.262179 14 C -0.153290 15 C -0.341174 16 C 0.063697 17 C -0.384754 18 C 0.252138 19 C 0.262203 20 C 0.068838 21 C -0.152749 22 C -0.110828 23 C 0.039855 24 C -0.107183 25 C -0.143968 26 C -0.037711 27 C -0.175510 28 C 0.344709 29 C -0.176425 30 C -0.170577 31 C 0.307941 32 H 0.163585 33 H 0.185071 34 H 0.363054 35 H 0.157698 36 H 0.208200 37 H 0.160043 38 H 0.174942 39 H 0.174199 40 H 0.164559 41 H 0.176277 42 H 0.172345 43 H 0.174748 44 H 0.176920 45 H 0.172359 46 H 0.141989 47 H 0.142362 48 H 0.141179 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.329013 2 F -0.302223 3 F -0.310610 4 O -0.252542 5 N -0.297629 6 N -0.292992 7 N -0.531158 8 N -0.533517 9 N -0.519495 10 C 0.354128 11 C 0.462477 12 C 0.258613 13 C 0.262179 14 C 0.004409 15 C 0.084356 16 C 0.063697 17 C -0.176554 18 C 0.252138 19 C 0.262203 20 C 0.068838 21 C 0.007294 22 C 0.064114 23 C 0.039855 24 C 0.067016 25 C 0.020591 26 C -0.037711 27 C 0.000767 28 C 0.344709 29 C -0.004080 30 C 0.004171 31 C 0.307941 Electronic spatial extent (au): = 99945.7442 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.2304 Y= 0.6786 Z= -2.8089 Tot= 11.5962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.4125 YY= -193.6640 ZZ= -227.2538 XY= -93.0106 XZ= -83.6905 YZ= -4.8337 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0309 YY= 12.7794 ZZ= -20.8104 XY= -93.0106 XZ= -83.6905 YZ= -4.8337 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -283.9433 YYY= -5045.9641 ZZZ= -3829.6220 XYY= -969.4454 XXY= -1658.9673 XXZ= -1187.5694 XZZ= -935.9341 YZZ= -1525.0587 YYZ= -1178.7568 XYZ= -526.8858 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3985.9352 YYYY= -92580.3174 ZZZZ= -57971.7092 XXXY= -2105.0550 XXXZ= -2649.7935 YYYX= -11363.4308 YYYZ= -26731.9074 ZZZX= -11707.8571 ZZZY= -23451.3807 XXYY= -15949.6777 XXZZ= -10621.0244 YYZZ= -21359.7005 XXYZ= -8282.7005 YYXZ= -4684.4911 ZZXY= -5099.4905 N-N= 3.126891995512D+03 E-N=-1.045384151618D+04 KE= 1.782428093141D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM062X\6-31G(d,p)\C22H17F2N5O1S1 \JACOL\28-Feb-2024\0\\# M062X/6-31G(d,p) nmr=giao nosymm scrf(cpcm, so lvent=dmso)\\gaussian input\\0,1\S,0,-2.963057,7.947736,6.665198\F,0,- 2.011089,10.803317,2.889626\F,0,2.350906,9.528676,-0.057\O,0,1.106991, 8.41069,4.442761\N,0,1.134013,11.171083,5.057352\N,0,2.182971,10.90190 8,5.860266\N,0,2.700983,12.556523,4.412226\N,0,-0.483147,7.35597,6.490 733\N,0,3.71282,4.224613,12.038981\C,0,3.095372,11.756834,5.438493\C,0 ,1.461426,12.153638,4.199021\C,0,-0.086784,10.393092,5.138056\C,0,-0.0 44971,9.172881,4.182936\C,0,-1.330308,8.308152,4.366296\C,0,-1.303777, 7.079584,3.447119\C,0,-1.463361,7.861012,5.79892\C,0,-2.194696,7.25605 7,8.035996\C,0,-0.876033,7.013138,7.769742\C,0,2.938131,4.697936,11.32 0208\C,0,0.107444,6.424303,8.696796\C,0,-0.143023,6.371706,10.074278\C ,0,0.779594,5.803431,10.938309\C,0,1.975771,5.285466,10.42748\C,0,2.24 2412,5.340075,9.055138\C,0,1.310153,5.90744,8.199174\C,0,0.061327,9.66 4376,2.744309\C,0,1.175548,9.352822,1.966127\C,0,1.266243,9.841965,0.6 72074\C,0,0.287203,10.640533,0.103487\C,0,-0.829299,10.957376,0.870829 \C,0,-0.919834,10.467458,2.162863\H,0,4.07597,11.809752,5.889749\H,0,0 .773335,12.537825,3.458342\H,0,0.973087,7.974689,5.303969\H,0,-2.19549 1,8.92853,4.118941\H,0,-2.751201,7.051606,8.938574\H,0,-1.057133,6.792 155,10.47939\H,0,0.584363,5.765849,12.003934\H,0,3.17139,4.937363,8.66 7604\H,0,1.505785,5.94721,7.133912\H,0,1.965724,8.73589,2.374009\H,0,0 .400647,11.002013,-0.911395\H,0,-1.628458,11.578237,0.48347\H,0,-0.935 149,11.038206,4.903904\H,0,-0.17118,10.053139,6.171761\H,0,-0.415932,6 .479008,3.655685\H,0,-2.191719,6.465523,3.61137\H,0,-1.283328,7.386224 ,2.398949\\Version=ES64L-G16RevA.03\HF=-1794.8829307\RMSD=3.709e-09\Di pole=-4.4183774,0.2669679,-1.1051229\Quadrupole=5.97081,9.5012068,-15. 4720169,-69.1510944,-62.2218305,-3.5937207\PG=C01 [X(C22H17F2N5O1S1)]\ \@ ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 40 minutes 55.6 seconds. Elapsed time: 0 days 0 hours 10 minutes 29.6 seconds. File lengths (MBytes): RWF= 291 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 28 14:11:29 2024.