Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_dmso_NMR.com Output=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_dmso_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-40231.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= 40233. 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 8-Mar-2024 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ------------------------------------------------------------ # B3LYP/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=-5/1,2,3,8; 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; ----------------------------------------- Isavuconazole_GALJUC_2113413_opt_dmso_NMR ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.93468 8.08015 6.767 F -1.99003 10.80334 2.72547 F 2.42985 9.26926 -0.05198 O 1.1116 8.45282 4.49674 N 1.10928 11.30268 5.05058 N 2.12942 11.11572 5.93127 N 2.61765 12.80467 4.51165 N -0.48226 7.37611 6.52267 N 3.72421 4.02629 11.95475 C 3.00592 12.03515 5.56617 C 1.42235 12.31574 4.21747 C -0.09416 10.48316 5.10022 C -0.03795 9.22065 4.18196 C -1.34252 8.36741 4.40934 C -1.4049 7.13429 3.48488 C -1.45312 7.92717 5.85034 C -2.15204 7.34763 8.11751 C -0.84977 7.04267 7.81526 C 2.95375 4.53666 11.25882 C 0.12919 6.4039 8.71206 C -0.12464 6.26592 10.0873 C 0.79458 5.65427 10.92451 C 2.00222 5.16636 10.39978 C 2.27061 5.30178 9.02978 C 1.34203 5.91439 8.20085 C 0.08992 9.6369 2.71222 C 1.21227 9.26219 1.96621 C 1.32259 9.65159 0.64259 C 0.36158 10.40902 -0.00411 C -0.76161 10.79037 0.72495 C -0.87126 10.40254 2.04948 H 3.94821 12.15841 6.07844 H 0.76441 12.66358 3.43676 H 0.9254 7.98071 5.33082 H -2.19814 9.00685 4.18895 H -2.69466 7.1766 9.03316 H -1.04295 6.64745 10.51516 H 0.58597 5.55733 11.98242 H 3.20039 4.92646 8.62099 H 1.55203 6.01054 7.14432 H 1.98831 8.66761 2.42574 H 0.48472 10.69213 -1.04126 H -1.54863 11.38255 0.27595 H -0.9453 11.10902 4.83589 H -0.20881 10.16986 6.13623 H -0.54641 6.48114 3.6479 H -2.31448 6.56513 3.68607 H -1.41947 7.43684 2.43672 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934675 8.080148 6.766998 2 9 0 -1.990031 10.803342 2.725472 3 9 0 2.429846 9.269256 -0.051981 4 8 0 1.111597 8.452818 4.496742 5 7 0 1.109276 11.302681 5.050575 6 7 0 2.129424 11.115723 5.931268 7 7 0 2.617653 12.804667 4.511654 8 7 0 -0.482257 7.376109 6.522667 9 7 0 3.724206 4.026293 11.954748 10 6 0 3.005922 12.035150 5.566173 11 6 0 1.422349 12.315742 4.217466 12 6 0 -0.094162 10.483163 5.100224 13 6 0 -0.037952 9.220651 4.181955 14 6 0 -1.342517 8.367408 4.409338 15 6 0 -1.404899 7.134292 3.484883 16 6 0 -1.453124 7.927165 5.850343 17 6 0 -2.152044 7.347627 8.117509 18 6 0 -0.849767 7.042670 7.815255 19 6 0 2.953749 4.536663 11.258818 20 6 0 0.129189 6.403896 8.712058 21 6 0 -0.124637 6.265920 10.087299 22 6 0 0.794575 5.654267 10.924509 23 6 0 2.002218 5.166360 10.399779 24 6 0 2.270611 5.301784 9.029775 25 6 0 1.342028 5.914392 8.200849 26 6 0 0.089921 9.636900 2.712221 27 6 0 1.212271 9.262185 1.966206 28 6 0 1.322587 9.651593 0.642588 29 6 0 0.361577 10.409016 -0.004106 30 6 0 -0.761612 10.790367 0.724949 31 6 0 -0.871257 10.402535 2.049477 32 1 0 3.948210 12.158413 6.078436 33 1 0 0.764411 12.663584 3.436759 34 1 0 0.925399 7.980712 5.330815 35 1 0 -2.198139 9.006854 4.188953 36 1 0 -2.694663 7.176596 9.033156 37 1 0 -1.042954 6.647454 10.515156 38 1 0 0.585970 5.557325 11.982424 39 1 0 3.200386 4.926460 8.620993 40 1 0 1.552032 6.010542 7.144318 41 1 0 1.988309 8.667612 2.425738 42 1 0 0.484722 10.692130 -1.041264 43 1 0 -1.548633 11.382553 0.275946 44 1 0 -0.945300 11.109020 4.835893 45 1 0 -0.208814 10.169863 6.136228 46 1 0 -0.546412 6.481141 3.647903 47 1 0 -2.314479 6.565132 3.686071 48 1 0 -1.419465 7.436835 2.436720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.964078 0.000000 3 F 8.757313 5.440862 0.000000 4 O 4.654596 4.275799 4.805750 0.000000 5 N 5.448336 3.906552 5.649319 2.903180 0.000000 6 N 5.963075 5.229208 6.268888 3.191379 1.360616 7 N 7.631252 5.331651 5.775913 4.605108 2.195814 8 N 2.563147 5.332729 7.435748 2.793572 4.485309 9 N 9.364144 12.796892 13.165317 9.057688 10.365871 10 C 7.237038 5.877625 6.288536 4.191092 2.097527 11 C 6.589691 4.019669 5.340815 3.885453 1.348472 12 C 4.076902 3.055533 5.864248 2.437283 1.456825 13 C 4.046504 2.904628 4.900878 1.417787 2.530905 14 C 2.859379 3.031246 5.911634 2.457155 3.877925 15 C 3.742611 3.792231 5.636732 3.015812 5.113505 16 C 1.748901 4.280827 7.191390 2.947260 4.312729 17 C 1.724233 6.406425 9.561744 4.998275 5.973671 18 C 2.553829 6.430299 8.809481 4.104631 5.443253 19 C 8.210132 11.684615 12.272167 8.028416 9.366075 20 C 3.997542 7.725635 9.503246 4.788747 6.193959 21 C 4.712975 8.846716 10.878897 6.129039 7.229114 22 C 6.089097 10.074285 11.671572 7.017733 8.155165 23 C 6.786764 10.325144 11.236365 6.814680 8.189369 24 C 6.319372 9.389592 9.911835 5.640985 7.293387 25 C 5.003660 8.061278 8.974835 4.496344 6.245963 26 C 5.292719 2.384735 3.640223 2.372844 3.046606 27 C 6.453059 3.634059 2.357036 2.658726 3.699671 28 C 7.622474 4.079016 1.361848 4.041792 4.711894 29 C 7.882687 3.624383 2.362008 4.964562 5.187243 30 C 6.969494 2.347610 3.619779 4.816583 4.740646 31 C 5.648556 1.367213 4.074031 3.704350 3.706665 32 H 8.029973 6.952790 6.945118 4.927430 3.138204 33 H 6.766211 3.399026 5.144555 4.355990 2.139016 34 H 4.119791 4.822321 5.735695 0.976336 3.338836 35 H 2.836827 2.326468 6.282724 3.369873 4.117306 36 H 2.451425 7.310039 10.638587 6.057674 6.881532 37 H 4.436204 8.879614 11.427973 6.642495 7.494323 38 H 6.779399 10.947495 12.728127 8.043357 9.018508 39 H 7.142970 9.809961 9.730061 5.814438 7.601106 40 H 4.955419 7.419120 7.948364 3.628823 5.708461 41 H 6.589949 4.525304 2.587667 2.259163 3.821787 42 H 8.915362 4.508333 2.605141 6.006413 6.154132 43 H 7.413552 2.555483 4.516841 5.785783 5.465157 44 H 4.106196 2.374611 6.218332 3.376575 2.074819 45 H 3.492148 3.899652 6.787308 2.716550 2.049215 46 H 4.241389 4.649337 5.506436 2.712385 5.287347 47 H 3.488843 4.357802 6.617699 3.994814 6.002361 48 H 4.632604 3.426703 4.936456 3.417921 5.307686 6 7 8 9 10 6 N 0.000000 7 N 2.259691 0.000000 8 N 4.599494 6.566800 0.000000 9 N 9.438520 11.562178 7.643501 0.000000 10 C 1.321699 1.361954 5.898215 10.269937 0.000000 11 C 2.208420 1.324517 5.774206 11.570611 2.098915 12 C 2.456644 3.617974 3.439149 10.161476 3.498041 13 C 3.368815 4.472819 3.013084 10.077276 4.370656 14 C 4.682294 5.948334 2.487746 10.072248 5.805129 15 C 5.859013 7.027684 3.184003 10.378150 6.914154 16 C 4.796676 6.492560 1.303175 8.904230 6.069546 17 C 6.108123 8.095152 2.309225 7.764404 7.422048 18 C 5.386534 7.492489 1.384568 6.866962 6.696982 19 C 8.505665 10.676941 6.503823 1.156892 9.414682 20 C 5.825380 8.050200 2.472347 5.393717 7.062804 21 C 6.773033 9.020154 3.750602 4.828756 7.970257 22 C 7.519427 9.776326 4.896045 3.506341 8.620759 23 C 7.441686 9.663980 5.107603 2.585135 8.458809 24 C 6.589580 8.765107 4.262241 3.506463 7.607591 25 C 5.729296 7.919171 2.877660 4.830264 6.868314 26 C 4.087634 4.434201 4.467445 11.406632 4.732833 27 C 4.471967 4.582967 5.214407 11.554019 4.885313 28 C 5.546602 5.156427 6.558248 12.859889 5.723343 29 C 6.233248 5.587585 7.246333 13.966410 6.376902 30 C 5.964034 5.460400 6.734147 13.855816 6.259493 31 C 4.957925 4.899495 5.414795 12.644728 5.483165 32 H 2.101629 2.154723 6.534280 10.035567 1.079590 33 H 3.237547 2.147047 6.247752 12.486766 3.154949 34 H 3.411527 5.177383 1.941018 8.206536 4.563161 35 H 5.119648 6.141610 3.324124 10.963016 6.176533 36 H 6.957747 8.963251 3.352179 7.724117 8.253617 37 H 7.144329 9.346302 4.096985 5.627497 8.361405 38 H 8.360295 10.604910 5.853036 3.491898 9.433274 39 H 6.832903 8.904627 4.895468 3.492651 7.739717 40 H 5.278991 7.363871 2.527757 5.638778 6.395329 41 H 4.278072 4.675719 4.955452 10.740447 4.715738 42 H 7.176397 6.312456 8.315293 14.960748 7.198498 43 H 6.751442 6.109138 7.497351 14.775378 7.011159 44 H 3.264019 3.959165 4.122407 11.074629 4.123491 45 H 2.530616 4.191700 2.833579 9.330985 3.760158 46 H 5.818351 7.123507 3.011536 9.657543 6.866284 47 H 6.745151 7.996206 3.472895 10.549049 7.858915 48 H 6.191986 7.029743 4.192494 11.343809 7.107885 11 12 13 14 15 11 C 0.000000 12 C 2.537206 0.000000 13 C 3.422474 1.562150 0.000000 14 C 4.823965 2.551888 1.575315 0.000000 15 C 5.947893 3.942372 2.589855 1.542428 0.000000 16 C 5.494929 2.990415 2.541522 1.510809 2.495270 17 C 7.257326 4.813572 4.844191 3.930117 4.697336 18 C 6.775831 4.447395 4.313179 3.687547 4.366771 19 C 10.603768 9.087294 8.998445 8.946948 9.283294 20 C 7.538139 5.453040 5.337029 4.953251 5.496386 21 C 8.570207 6.531231 6.603865 6.175656 6.781227 22 C 9.473847 7.617768 7.672954 7.373991 7.897860 23 C 9.469472 7.794132 7.698110 7.570954 7.955941 24 C 8.548302 6.919553 6.647431 6.618246 6.900238 25 C 7.539965 5.705277 5.383976 5.253535 5.592325 26 C 3.349227 2.540198 1.532884 2.558065 3.015716 27 C 3.799541 3.608272 2.544470 3.646431 3.699174 28 C 4.459529 4.750706 3.816267 4.789605 4.674893 29 C 4.752106 5.125171 4.369776 5.152726 5.100716 30 C 4.392508 4.436541 3.865046 4.447798 4.625791 31 C 3.690686 3.149196 2.576569 3.151630 3.609235 32 H 3.141327 4.483763 5.302506 6.719330 7.786147 33 H 1.078601 2.873760 3.612879 4.882846 5.939806 34 H 4.503220 2.711999 1.945604 2.478325 3.090984 35 H 4.904843 2.727017 2.170752 1.090665 2.152076 36 H 8.157909 5.758815 5.896645 4.962462 5.696368 37 H 8.824291 6.703310 6.909472 6.350511 7.056398 38 H 10.328132 8.490650 8.640402 8.304653 8.868968 39 H 8.783732 7.357092 6.973662 7.086334 7.243121 40 H 6.952613 5.185809 4.648488 4.627456 4.837119 41 H 4.103590 3.845229 2.737861 3.888341 3.871268 42 H 5.582965 6.172248 5.451647 6.200984 6.059281 43 H 5.023261 5.118403 4.713055 5.120402 5.325942 44 H 2.728441 1.089038 2.194733 2.802885 4.223141 45 H 3.308646 1.088396 2.179307 2.741583 4.204158 46 H 6.184092 4.281349 2.837016 2.184392 1.090954 47 H 6.878647 4.720233 3.532741 2.171641 1.091676 48 H 5.920363 4.258027 2.852442 2.182455 1.091050 16 17 18 19 20 16 C 0.000000 17 C 2.442211 0.000000 18 C 2.237689 1.371234 0.000000 19 C 7.756780 6.621062 5.710073 0.000000 20 C 3.607420 2.539319 1.473310 4.236825 0.000000 21 C 4.740929 3.026639 2.508254 3.720114 1.405259 22 C 5.997114 4.407866 3.781400 2.454146 2.428914 23 C 6.344982 5.217717 4.281836 1.428243 2.808582 24 C 5.555863 4.957578 3.773924 2.453716 2.429256 25 C 4.170013 3.777519 2.495127 3.721150 1.404253 26 C 3.892556 6.283655 5.801207 10.356556 6.815563 27 C 4.896236 7.267921 6.587080 10.569576 7.406038 28 C 6.148084 8.558958 7.935537 11.896535 8.779982 29 C 6.612662 9.036096 8.598956 12.963693 9.595129 30 C 5.911495 8.272587 8.020314 12.801372 9.155794 31 C 4.573031 6.913313 6.673331 11.569403 7.834538 32 H 6.865122 8.032097 7.225507 9.269109 7.391573 33 H 5.759906 7.659930 7.305578 11.490198 8.210723 34 H 2.435190 4.199657 3.194304 7.149608 3.814853 35 H 2.116835 4.264823 4.338916 9.823826 5.714046 36 H 3.497867 1.078006 2.214692 6.620225 2.945218 37 H 4.854522 2.732953 2.735504 4.580623 2.164348 38 H 6.883056 5.063543 4.651117 2.678009 3.408904 39 H 6.191598 5.896105 4.640183 2.677852 3.409305 40 H 3.791936 4.056486 2.698904 4.589797 2.153374 41 H 4.911175 7.161085 6.304126 9.798985 6.935312 42 H 7.674277 10.100562 9.671471 13.974186 10.660330 43 H 6.559171 8.839392 8.727209 13.702596 9.938315 44 H 3.378046 5.135495 5.041917 9.982606 6.190103 45 H 2.580646 3.958110 3.606839 8.244736 4.575112 46 H 2.786369 4.827653 4.215941 8.599892 5.109606 47 H 2.698359 4.502924 4.407220 9.445391 5.590890 48 H 3.448823 5.728525 5.422966 10.264766 6.545621 21 22 23 24 25 21 C 0.000000 22 C 1.385637 0.000000 23 C 2.414578 1.404207 0.000000 24 C 2.790184 2.427539 1.402600 0.000000 25 C 2.415237 2.790286 2.414683 1.387326 0.000000 26 C 8.111801 9.154211 9.096217 7.966187 6.749065 27 C 8.758829 9.666578 9.408770 8.166937 7.077805 28 C 10.137051 11.044243 10.760204 9.495499 8.431747 29 C 10.919620 11.926012 11.765117 10.551741 9.406605 30 C 10.417771 11.525288 11.526949 10.406203 9.170033 31 C 9.070590 10.202315 10.266544 9.198563 7.929782 32 H 8.208565 8.702514 8.446875 7.651020 7.091165 33 H 9.270933 10.256600 10.306512 9.367314 8.281412 34 H 5.164032 6.059610 5.896992 4.761151 3.560948 35 H 6.826611 8.097153 8.424177 7.558494 6.179920 36 H 2.923283 4.250822 5.288610 5.307436 4.310542 37 H 1.082560 2.128498 3.388218 3.872583 3.403166 38 H 2.144427 1.082635 2.159485 3.409025 3.872910 39 H 3.872981 3.409372 2.158064 1.082798 2.146165 40 H 3.396700 3.871759 3.393131 2.138607 1.081482 41 H 8.302541 9.095843 8.708863 7.417668 6.430382 42 H 11.991979 12.986755 12.795874 11.561620 10.439272 43 H 11.156628 12.316484 12.399258 11.322186 10.052900 44 H 7.190714 8.357795 8.657938 7.852052 6.598406 45 H 5.555071 6.657705 6.935530 6.182100 4.977630 46 H 6.456782 7.445197 7.335666 6.187976 4.961525 47 H 6.772050 7.930377 8.103352 7.153619 5.846086 48 H 7.847228 8.951094 8.959536 7.851336 6.570301 26 27 28 29 30 26 C 0.000000 27 C 1.398792 0.000000 28 C 2.408955 1.384114 0.000000 29 C 2.836969 2.433317 1.383995 0.000000 30 C 2.450478 2.787880 2.376442 1.392301 0.000000 31 C 1.396170 2.376641 2.712232 2.395230 1.384489 32 H 5.707524 5.725726 6.536550 7.274726 7.260427 33 H 3.184448 3.732642 4.146208 4.133389 3.632024 34 H 3.209052 3.611795 4.992902 5.888628 5.652802 35 H 2.795159 4.078810 5.038641 5.108811 4.152572 36 H 7.332205 8.340000 9.626294 10.072797 9.264034 37 H 8.432437 9.219946 10.587173 11.259526 10.634427 38 H 10.140299 10.697797 12.078804 12.933142 12.487251 39 H 8.171709 8.187631 9.460865 10.607054 10.603318 40 H 5.910307 6.123844 7.455360 8.477247 8.331145 41 H 2.150690 1.080241 2.142669 3.403364 3.867924 42 H 3.918932 3.408658 2.149440 1.082134 2.163910 43 H 3.415787 3.869823 3.372618 2.162199 1.082446 44 H 2.783667 4.037452 4.985099 5.061968 4.127365 45 H 3.478091 4.498049 5.726594 6.171405 5.474719 46 H 3.352497 3.695305 4.751509 5.439652 5.211468 47 H 4.020607 4.761302 5.658381 5.962728 5.388158 48 H 2.682244 3.237178 3.955112 4.238349 3.822186 31 32 33 34 35 31 C 0.000000 32 H 6.522490 0.000000 33 H 3.116457 4.167761 0.000000 34 H 4.456498 5.210519 5.053974 0.000000 35 H 2.878524 7.161011 4.765939 3.480417 0.000000 36 H 7.905901 8.813435 8.566907 5.240113 5.202181 37 H 9.262712 8.658341 9.463831 5.703454 6.849968 38 H 11.147332 9.472914 11.115716 7.087448 8.965975 39 H 9.473674 7.702271 9.626700 5.032822 8.089293 40 H 7.149779 6.683868 7.656978 2.750097 5.637007 41 H 3.365806 5.419327 4.299754 3.168767 4.555256 42 H 3.387510 8.052072 4.900770 6.938975 6.114987 43 H 2.136513 8.030326 4.120916 6.576097 4.623573 44 H 2.875538 5.156702 2.701362 3.678420 2.531252 45 H 4.146625 4.608527 3.801703 2.593745 3.016933 46 H 4.247096 7.638098 6.323404 2.692050 3.065969 47 H 4.414407 8.730949 6.836142 3.899469 2.495683 48 H 3.040702 8.022925 5.752243 3.764303 2.478228 36 37 38 39 40 36 H 0.000000 37 H 2.281328 0.000000 38 H 4.699231 2.448397 0.000000 39 H 6.323337 4.955362 4.304925 0.000000 40 H 4.791848 4.301413 4.954387 2.464320 0.000000 41 H 8.234763 8.871769 10.147447 7.338020 5.432804 42 H 11.133796 12.338721 13.999747 11.574843 9.490004 43 H 9.782238 11.292400 13.248828 11.570399 9.254575 44 H 6.011759 7.222820 9.178181 8.350913 6.128619 45 H 4.850906 5.681388 7.489005 6.729783 4.627826 46 H 5.839485 6.887189 8.461676 6.417722 4.104857 47 H 5.395345 6.946939 8.846341 7.579739 5.216987 48 H 6.723602 8.125639 9.933519 8.117280 5.746789 41 42 43 44 45 41 H 0.000000 42 H 4.287138 0.000000 43 H 4.949997 2.519178 0.000000 44 H 4.513910 6.062981 4.607814 0.000000 45 H 4.566382 7.229810 6.132588 1.765021 0.000000 46 H 3.563587 6.386232 6.033107 4.794549 4.462332 47 H 4.952055 6.871342 5.951724 4.882997 4.840576 48 H 3.623238 5.130229 4.500480 4.412007 4.756204 46 47 48 46 H 0.000000 47 H 1.770472 0.000000 48 H 1.772720 1.766860 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): 0.2256682 0.0705497 0.0648348 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 3100.7001181837 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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 41336832. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2286 267. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 2830 2713. Error on total polarization charges = 0.01092 SCF Done: E(RB3LYP) = -1795.44358274 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0077 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 0.13239269D+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= 1.38D+03 8.49D+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= 4.10D+00 5.30D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 1.05D-02 1.85D-02. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 2.22D-05 9.51D-04. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 8.86D-08 6.89D-05. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 3.42D-10 3.04D-06. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 1.81D-12 2.91D-07. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 243.6137 Anisotropy = 154.4827 XX= 155.3241 YX= 97.2013 ZX= -135.4622 XY= 52.6710 YY= 291.4864 ZY= 52.9434 XZ= -82.8235 YZ= 38.0851 ZZ= 284.0307 Eigenvalues: 59.8154 324.4235 346.6022 2 F Isotropic = 310.1969 Anisotropy = 117.4988 XX= 317.9294 YX= 44.5330 ZX= -7.8441 XY= 33.8324 YY= 352.0856 ZY= 48.7203 XZ= 0.4576 YZ= 42.0458 ZZ= 260.5757 Eigenvalues: 237.1941 304.8672 388.5294 3 F Isotropic = 304.3840 Anisotropy = 93.7755 XX= 320.7414 YX= 32.9665 ZX= -21.6235 XY= 32.8782 YY= 331.8206 ZY= 49.0270 XZ= -20.6744 YZ= 48.0954 ZZ= 260.5899 Eigenvalues: 223.8589 322.3921 366.9009 4 O Isotropic = 290.1288 Anisotropy = 82.4124 XX= 259.4841 YX= 8.4029 ZX= -15.4080 XY= -8.9551 YY= 284.4964 ZY= -28.9855 XZ= -0.7180 YZ= -36.9319 ZZ= 326.4058 Eigenvalues: 257.1040 268.2120 345.0704 5 N Isotropic = 41.5333 Anisotropy = 137.9862 XX= -22.3918 YX= -73.1131 ZX= -26.7081 XY= -66.4752 YY= 58.9925 ZY= 32.7475 XZ= -31.7796 YZ= 24.3367 ZZ= 87.9991 Eigenvalues: -63.3646 54.4403 133.5241 6 N Isotropic = -39.4156 Anisotropy = 291.1236 XX= -128.7592 YX= -69.7199 ZX= -117.6876 XY= -61.8905 YY= 31.1552 ZY= 85.2754 XZ= -140.3347 YZ= 79.4812 ZZ= -20.6429 Eigenvalues: -214.9862 -57.9275 154.6667 7 N Isotropic = 7.0765 Anisotropy = 331.6138 XX= -57.9423 YX= -58.7458 ZX= -129.9011 XY= -73.8739 YY= 59.5293 ZY= 123.0269 XZ= -113.1981 YZ= 130.7301 ZZ= 19.6425 Eigenvalues: -150.1720 -56.7509 228.1524 8 N Isotropic = -35.1794 Anisotropy = 370.9398 XX= -38.4914 YX= 85.1959 ZX= -17.1457 XY= 92.9252 YY= 121.2086 ZY= 177.1967 XZ= 12.9020 YZ= 132.3549 ZZ= -188.2554 Eigenvalues: -258.7089 -58.9431 212.1138 9 N Isotropic = 3.1107 Anisotropy = 363.2732 XX= 45.8453 YX= -113.2076 ZX= 138.1981 XY= -112.0973 YY= -57.8267 ZY= -97.0709 XZ= 138.3960 YZ= -96.9879 ZZ= 21.3136 Eigenvalues: -131.3106 -104.6500 245.2929 10 C Isotropic = 47.9299 Anisotropy = 107.0488 XX= 8.5767 YX= -16.0902 ZX= -57.0081 XY= -19.9060 YY= 83.0013 ZY= 24.8157 XZ= -54.8957 YZ= 28.9658 ZZ= 52.2117 Eigenvalues: -29.6619 54.1558 119.2957 11 C Isotropic = 53.8761 Anisotropy = 108.1021 XX= 50.7655 YX= 0.2036 ZX= -46.1722 XY= -11.4450 YY= 66.9977 ZY= 55.0620 XZ= -40.8035 YZ= 53.8736 ZZ= 43.8649 Eigenvalues: -15.8508 51.5349 125.9441 12 C Isotropic = 134.5185 Anisotropy = 35.1796 XX= 139.6208 YX= 16.1845 ZX= -6.8443 XY= 17.6811 YY= 141.3879 ZY= 6.9241 XZ= -0.9098 YZ= 11.7540 ZZ= 122.5469 Eigenvalues: 113.5884 131.9956 157.9716 13 C Isotropic = 109.6895 Anisotropy = 21.5642 XX= 116.4350 YX= -5.9134 ZX= 10.1837 XY= -2.5221 YY= 112.6612 ZY= -3.6359 XZ= 11.3937 YZ= -2.3486 ZZ= 99.9724 Eigenvalues: 94.5951 110.4079 124.0656 14 C Isotropic = 146.6350 Anisotropy = 21.1590 XX= 140.5235 YX= 12.7153 ZX= -0.3555 XY= 12.0895 YY= 148.0104 ZY= -5.1221 XZ= -10.6321 YZ= -0.8416 ZZ= 151.3710 Eigenvalues: 130.9509 148.2130 160.7410 15 C Isotropic = 172.3033 Anisotropy = 26.4164 XX= 160.4767 YX= -0.5182 ZX= -0.4922 XY= 4.6989 YY= 174.6805 ZY= 14.1249 XZ= -1.4132 YZ= 8.1601 ZZ= 181.7528 Eigenvalues: 159.7254 167.2703 189.9143 16 C Isotropic = 16.5166 Anisotropy = 126.3538 XX= -3.4022 YX= 37.0992 ZX= -4.4962 XY= 17.2265 YY= 76.9406 ZY= 46.3153 XZ= 27.1827 YZ= 38.6749 ZZ= -23.9885 Eigenvalues: -39.5584 -11.6442 100.7525 17 C Isotropic = 72.1048 Anisotropy = 116.0284 XX= 62.0142 YX= 13.2261 ZX= 35.0041 XY= 15.7224 YY= 134.6656 ZY= 27.1199 XZ= 24.7608 YZ= 39.9976 ZZ= 19.6346 Eigenvalues: -0.1201 66.9774 149.4571 18 C Isotropic = 45.3554 Anisotropy = 84.4960 XX= 52.4103 YX= 8.7553 ZX= 17.4228 XY= 14.8048 YY= 83.0166 ZY= 38.7995 XZ= -7.8734 YZ= 38.7823 ZZ= 0.6394 Eigenvalues: -14.7516 49.1318 101.6861 19 C Isotropic = 80.6069 Anisotropy = 308.7060 XX= 115.8464 YX= -93.9851 ZX= 119.6559 XY= -93.8207 YY= 32.3989 ZY= -82.5451 XZ= 119.7758 YZ= -82.3782 ZZ= 93.5755 Eigenvalues: -29.3727 -15.2175 286.4110 20 C Isotropic = 58.5146 Anisotropy = 171.9479 XX= 32.1720 YX= 70.4769 ZX= -16.4760 XY= 76.3744 YY= 130.2551 ZY= 32.6261 XZ= -11.5351 YZ= 36.2726 ZZ= 13.1167 Eigenvalues: -28.2917 30.6890 173.1465 21 C Isotropic = 70.9811 Anisotropy = 161.7193 XX= 27.2319 YX= 70.1470 ZX= 31.9042 XY= 67.2927 YY= 145.2723 ZY= -2.9106 XZ= 36.8699 YZ= 6.8590 ZZ= 40.4393 Eigenvalues: -19.9936 54.1431 178.7940 22 C Isotropic = 62.8111 Anisotropy = 171.9680 XX= 66.8837 YX= 50.7558 ZX= 18.4281 XY= 48.6881 YY= 148.1872 ZY= 28.8931 XZ= 31.1572 YZ= 22.8893 ZZ= -26.6376 Eigenvalues: -33.9198 44.8968 177.4564 23 C Isotropic = 85.1845 Anisotropy = 129.8140 XX= 62.3725 YX= 58.5760 ZX= -27.9963 XY= 58.9262 YY= 135.7815 ZY= 37.8913 XZ= -29.0668 YZ= 36.0475 ZZ= 57.3996 Eigenvalues: -2.1489 85.9753 171.7272 24 C Isotropic = 62.2849 Anisotropy = 172.6330 XX= 10.4462 YX= 73.6124 ZX= 41.7692 XY= 76.3078 YY= 139.1228 ZY= 5.1187 XZ= 28.8464 YZ= 12.5113 ZZ= 37.2855 Eigenvalues: -35.4770 44.9581 177.3735 25 C Isotropic = 69.6346 Anisotropy = 165.1854 XX= 68.5241 YX= 49.4250 ZX= 24.8789 XY= 53.1304 YY= 150.5269 ZY= 18.5013 XZ= 27.7886 YZ= 21.3211 ZZ= -10.1472 Eigenvalues: -18.2735 47.4191 179.7582 26 C Isotropic = 64.1728 Anisotropy = 144.5839 XX= 54.6099 YX= 49.0001 ZX= 25.6820 XY= 51.7731 YY= 121.0279 ZY= 33.9511 XZ= 14.1182 YZ= 40.4866 ZZ= 16.8808 Eigenvalues: 4.4829 27.4735 160.5621 27 C Isotropic = 78.4086 Anisotropy = 147.6834 XX= 50.0986 YX= 71.5655 ZX= -3.6559 XY= 70.5617 YY= 123.4866 ZY= 41.0588 XZ= 4.9189 YZ= 37.2289 ZZ= 61.6405 Eigenvalues: -0.3129 58.6744 176.8642 28 C Isotropic = 37.0931 Anisotropy = 87.6590 XX= 3.7691 YX= 37.2536 ZX= 39.9059 XY= 35.9626 YY= 75.6922 ZY= -0.4183 XZ= 45.5461 YZ= -3.3780 ZZ= 31.8179 Eigenvalues: -35.9673 51.7142 95.5324 29 C Isotropic = 79.4524 Anisotropy = 141.0152 XX= 82.7295 YX= 42.0385 ZX= 25.1178 XY= 44.2337 YY= 135.6045 ZY= 38.7954 XZ= 20.3176 YZ= 40.8667 ZZ= 20.0233 Eigenvalues: 6.3187 58.5760 173.4626 30 C Isotropic = 78.5152 Anisotropy = 139.4088 XX= 54.1438 YX= 66.5120 ZX= -2.8886 XY= 66.8200 YY= 120.8478 ZY= 39.1125 XZ= -0.2321 YZ= 37.7751 ZZ= 60.5541 Eigenvalues: 3.7482 60.3431 171.4544 31 C Isotropic = 40.9283 Anisotropy = 78.5972 XX= 6.1730 YX= 37.4864 ZX= 32.7742 XY= 35.7097 YY= 74.7041 ZY= -3.5415 XZ= 40.0784 YZ= -5.3468 ZZ= 41.9078 Eigenvalues: -27.7174 57.1758 93.3264 32 H Isotropic = 24.0535 Anisotropy = 4.1129 XX= 24.6166 YX= 2.1808 ZX= 1.0240 XY= 2.5500 YY= 24.2190 ZY= -1.3603 XZ= 1.1817 YZ= -1.3510 ZZ= 23.3250 Eigenvalues: 20.8257 24.5394 26.7954 33 H Isotropic = 24.4045 Anisotropy = 7.7630 XX= 21.8674 YX= 2.9916 ZX= 2.0100 XY= 3.0561 YY= 28.3942 ZY= 0.0215 XZ= 0.0760 YZ= -0.9005 ZZ= 22.9521 Eigenvalues: 20.2142 23.4196 29.5799 34 H Isotropic = 25.7634 Anisotropy = 26.2058 XX= 22.8997 YX= -1.4533 ZX= -3.5840 XY= 0.0064 YY= 21.0277 ZY= -15.9313 XZ= -1.7474 YZ= -13.3235 ZZ= 33.3627 Eigenvalues: 10.9564 23.0998 43.2339 35 H Isotropic = 27.6439 Anisotropy = 5.2199 XX= 29.4217 YX= -2.3363 ZX= -1.8162 XY= -2.0801 YY= 26.5286 ZY= -4.4386 XZ= -0.3678 YZ= -3.2759 ZZ= 26.9814 Eigenvalues: 22.1243 29.6836 31.1239 36 H Isotropic = 23.8713 Anisotropy = 6.3094 XX= 25.1770 YX= -2.0018 ZX= 0.0806 XY= -0.9597 YY= 20.1835 ZY= -2.9586 XZ= 1.5659 YZ= -2.9399 ZZ= 26.2533 Eigenvalues: 18.8036 24.7326 28.0775 37 H Isotropic = 23.6586 Anisotropy = 9.1368 XX= 23.5545 YX= -2.5313 ZX= 2.2807 XY= -2.4609 YY= 19.4725 ZY= -1.9012 XZ= 1.5881 YZ= -3.2029 ZZ= 27.9488 Eigenvalues: 18.0385 23.1875 29.7498 38 H Isotropic = 23.8487 Anisotropy = 6.0957 XX= 26.3536 YX= -2.9791 ZX= -0.3132 XY= -3.1413 YY= 21.6414 ZY= -0.8765 XZ= 0.3814 YZ= -1.1343 ZZ= 23.5512 Eigenvalues: 19.9172 23.7165 27.9126 39 H Isotropic = 23.7972 Anisotropy = 7.1373 XX= 22.7503 YX= -1.8114 ZX= 1.3117 XY= -1.5852 YY= 21.2373 ZY= -2.5858 XZ= 0.6162 YZ= -2.0511 ZZ= 27.4039 Eigenvalues: 19.8252 23.0109 28.5554 40 H Isotropic = 23.3163 Anisotropy = 9.9048 XX= 25.0046 YX= -4.4799 ZX= 1.4847 XY= -5.2697 YY= 21.1063 ZY= -3.8198 XZ= 1.2183 YZ= -3.0314 ZZ= 23.8381 Eigenvalues: 17.0776 22.9518 29.9195 41 H Isotropic = 24.3362 Anisotropy = 11.3582 XX= 23.1466 YX= -1.5437 ZX= -4.7578 XY= -0.6281 YY= 20.3004 ZY= -0.9173 XZ= -4.3089 YZ= -0.4364 ZZ= 29.5616 Eigenvalues: 19.2503 21.8500 31.9083 42 H Isotropic = 24.5021 Anisotropy = 3.3659 XX= 25.3655 YX= -2.5008 ZX= -0.5302 XY= -2.2969 YY= 22.3968 ZY= -1.2393 XZ= -0.4830 YZ= -1.2900 ZZ= 25.7441 Eigenvalues: 20.6980 26.0624 26.7460 43 H Isotropic = 24.3968 Anisotropy = 5.5036 XX= 23.9517 YX= -1.4804 ZX= -1.1799 XY= -1.3279 YY= 21.8233 ZY= -1.8296 XZ= -0.9290 YZ= -1.8505 ZZ= 27.4155 Eigenvalues: 20.4791 24.6455 28.0659 44 H Isotropic = 27.0037 Anisotropy = 4.4668 XX= 28.3601 YX= -0.7973 ZX= 1.8395 XY= -2.3206 YY= 28.1394 ZY= -0.5225 XZ= -0.3329 YZ= -0.6803 ZZ= 24.5115 Eigenvalues: 24.3404 26.6891 29.9815 45 H Isotropic = 27.7690 Anisotropy = 8.0644 XX= 26.3780 YX= 5.2035 ZX= -2.6445 XY= 3.8806 YY= 28.2532 ZY= -2.4239 XZ= -0.6485 YZ= -0.8434 ZZ= 28.6757 Eigenvalues: 22.6668 27.4949 33.1452 46 H Isotropic = 30.1636 Anisotropy = 6.7238 XX= 29.6988 YX= -1.9138 ZX= 0.6191 XY= -3.2163 YY= 33.1476 ZY= 1.2525 XZ= 0.1342 YZ= 1.3069 ZZ= 27.6444 Eigenvalues: 26.9112 28.9335 34.6461 47 H Isotropic = 30.6767 Anisotropy = 9.3209 XX= 31.8451 YX= 4.5001 ZX= -0.0435 XY= 5.9879 YY= 31.0956 ZY= 2.0048 XZ= 0.0884 YZ= 1.2285 ZZ= 29.0894 Eigenvalues: 25.7854 29.3541 36.8907 48 H Isotropic = 30.8351 Anisotropy = 7.2300 XX= 26.8311 YX= 3.1476 ZX= 0.2773 XY= 3.4203 YY= 30.1148 ZY= -0.7114 XZ= 1.5190 YZ= -0.2319 ZZ= 35.5593 Eigenvalues: 24.7071 32.1431 35.6551 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 -- -88.93141 -24.72128 -24.70871 -19.15138 -14.42724 Alpha occ. eigenvalues -- -14.36094 -14.35826 -14.34336 -14.32956 -10.28333 Alpha occ. eigenvalues -- -10.27885 -10.27775 -10.27329 -10.25587 -10.24564 Alpha occ. eigenvalues -- -10.24044 -10.23976 -10.23895 -10.23598 -10.23343 Alpha occ. eigenvalues -- -10.22670 -10.22323 -10.22104 -10.21750 -10.21707 Alpha occ. eigenvalues -- -10.21107 -10.21036 -10.20920 -10.20775 -10.20568 Alpha occ. eigenvalues -- -10.18640 -7.99269 -5.95650 -5.95283 -5.95007 Alpha occ. eigenvalues -- -1.22777 -1.21696 -1.08106 -1.03603 -0.98602 Alpha occ. eigenvalues -- -0.91876 -0.90696 -0.88221 -0.88140 -0.84746 Alpha occ. eigenvalues -- -0.82801 -0.81654 -0.80305 -0.78021 -0.76928 Alpha occ. 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3.04519 Alpha virt. eigenvalues -- 3.05214 3.05416 3.06612 3.07225 3.11376 Alpha virt. eigenvalues -- 3.13057 3.17036 3.17341 3.18995 3.20673 Alpha virt. eigenvalues -- 3.22271 3.25029 3.26496 3.29092 3.32609 Alpha virt. eigenvalues -- 3.35381 3.35956 3.38184 3.39404 3.45511 Alpha virt. eigenvalues -- 3.46432 3.47254 3.47901 3.48866 3.50797 Alpha virt. eigenvalues -- 3.51592 3.56398 3.58373 3.75247 3.78658 Alpha virt. eigenvalues -- 3.82898 3.94170 4.01551 4.03876 4.04496 Alpha virt. eigenvalues -- 4.07852 4.09724 4.11391 4.13370 4.13905 Alpha virt. eigenvalues -- 4.17237 4.19806 4.22497 4.24845 4.29605 Alpha virt. eigenvalues -- 4.31749 4.36413 4.38335 4.41335 4.42424 Alpha virt. eigenvalues -- 4.43438 4.45275 4.50331 4.61736 4.63106 Alpha virt. eigenvalues -- 4.65983 4.73522 4.83312 4.89825 5.22575 Alpha virt. eigenvalues -- 5.70086 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.329463 -0.000061 0.000000 -0.000420 -0.000008 -0.000002 2 F -0.000061 9.104401 0.000000 0.000016 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C 0.266818 14 C -0.124719 15 C -0.311087 16 C 0.091049 17 C -0.343398 18 C 0.269566 19 C 0.251697 20 C 0.103473 21 C -0.133052 22 C -0.091239 23 C 0.094874 24 C -0.086866 25 C -0.123744 26 C -0.003126 27 C -0.159376 28 C 0.353093 29 C -0.140910 30 C -0.138080 31 C 0.312439 32 H 0.130060 33 H 0.155776 34 H 0.338685 35 H 0.134983 36 H 0.173247 37 H 0.122552 38 H 0.133364 39 H 0.132595 40 H 0.128113 41 H 0.136214 42 H 0.132217 43 H 0.134424 44 H 0.150924 45 H 0.152238 46 H 0.126510 47 H 0.123512 48 H 0.125518 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.294607 2 F -0.305577 3 F -0.312524 4 O -0.261148 5 N -0.259190 6 N -0.300694 7 N -0.507552 8 N -0.523948 9 N -0.528976 10 C 0.339440 11 C 0.435224 12 C 0.239682 13 C 0.266818 14 C 0.010263 15 C 0.064454 16 C 0.091049 17 C -0.170152 18 C 0.269566 19 C 0.251697 20 C 0.103473 21 C -0.010500 22 C 0.042125 23 C 0.094874 24 C 0.045728 25 C 0.004369 26 C -0.003126 27 C -0.023162 28 C 0.353093 29 C -0.008694 30 C -0.003656 31 C 0.312439 Electronic spatial extent (au): = 100263.7201 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.2662 Y= 0.7254 Z= -2.9385 Tot= 11.6657 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.4493 YY= -196.5683 ZZ= -227.6387 XY= -90.9333 XZ= -84.7860 YZ= -3.5565 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4362 YY= 11.3171 ZZ= -19.7533 XY= -90.9333 XZ= -84.7860 YZ= -3.5565 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -289.1472 YYY= -5131.5041 ZZZ= -3830.1543 XYY= -946.2116 XXY= -1657.3242 XXZ= -1197.4177 XZZ= -947.2155 YZZ= -1496.6432 YYZ= -1176.2812 XYZ= -517.3396 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3990.9811 YYYY= -94578.2408 ZZZZ= -57994.2585 XXXY= -2075.9741 XXXZ= -2673.3328 YYYX= -11137.2396 YYYZ= -26916.4114 ZZZX= -11772.8250 ZZZY= -23106.2172 XXYY= -15945.6162 XXZZ= -10719.5158 YYZZ= -21222.7629 XXYZ= -8265.6306 YYXZ= -4609.4632 ZZXY= -4966.1831 N-N= 3.100700118184D+03 E-N=-1.040231316522D+04 KE= 1.781727814521D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP\6-31G(d,p)\C22H17F2N5O1S1 \JACOL\08-Mar-2024\0\\# B3LYP/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, s olvent=dmso)\\Isavuconazole_GALJUC_2113413_opt_dmso_NMR\\0,1\S,0,-2.93 4675,8.080148,6.766998\F,0,-1.990031,10.803342,2.725472\F,0,2.429846,9 .269256,-0.051981\O,0,1.111597,8.452818,4.496742\N,0,1.109276,11.30268 1,5.050575\N,0,2.129424,11.115723,5.931268\N,0,2.617653,12.804667,4.51 1654\N,0,-0.482257,7.376109,6.522667\N,0,3.724206,4.026293,11.954748\C ,0,3.005922,12.03515,5.566173\C,0,1.422349,12.315742,4.217466\C,0,-0.0 94162,10.483163,5.100224\C,0,-0.037952,9.220651,4.181955\C,0,-1.342517 ,8.367408,4.409338\C,0,-1.404899,7.134292,3.484883\C,0,-1.453124,7.927 165,5.850343\C,0,-2.152044,7.347627,8.117509\C,0,-0.849767,7.04267,7.8 15255\C,0,2.953749,4.536663,11.258818\C,0,0.129189,6.403896,8.712058\C ,0,-0.124637,6.26592,10.087299\C,0,0.794575,5.654267,10.924509\C,0,2.0 02218,5.16636,10.399779\C,0,2.270611,5.301784,9.029775\C,0,1.342028,5. 914392,8.200849\C,0,0.089921,9.6369,2.712221\C,0,1.212271,9.262185,1.9 66206\C,0,1.322587,9.651593,0.642588\C,0,0.361577,10.409016,-0.004106\ C,0,-0.761612,10.790367,0.724949\C,0,-0.871257,10.402535,2.049477\H,0, 3.94821,12.158413,6.078436\H,0,0.764411,12.663584,3.436759\H,0,0.92539 9,7.980712,5.330815\H,0,-2.198139,9.006854,4.188953\H,0,-2.694663,7.17 6596,9.033156\H,0,-1.042954,6.647454,10.515156\H,0,0.58597,5.557325,11 .982424\H,0,3.200386,4.92646,8.620993\H,0,1.552032,6.010542,7.144318\H ,0,1.988309,8.667612,2.425738\H,0,0.484722,10.69213,-1.041264\H,0,-1.5 48633,11.382553,0.275946\H,0,-0.9453,11.10902,4.835893\H,0,-0.208814,1 0.169863,6.136228\H,0,-0.546412,6.481141,3.647903\H,0,-2.314479,6.5651 32,3.686071\H,0,-1.419465,7.436835,2.43672\\Version=ES64L-G16RevA.03\H F=-1795.4435827\RMSD=9.639e-09\Dipole=-4.4324714,0.285385,-1.1560976\Q uadrupole=6.2720844,8.4140178,-14.6861022,-67.606673,-63.0362835,-2.64 41856\PG=C01 [X(C22H17F2N5O1S1)]\\@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 27 minutes 18.4 seconds. Elapsed time: 0 days 0 hours 7 minutes 4.1 seconds. File lengths (MBytes): RWF= 295 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 8 12:33:20 2024.