Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M062X_opt_water_UV.com Output=Isavuconazole_GALJUC_2113413_M062X_opt_water_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-33903.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= 33905. 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 25-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # M062X/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=wate r) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=1,74=-55/1,2,3,8; 4//1; 5/5=2,38=5,53=1/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.96296 7.94834 6.66566 F -2.01053 10.80348 2.88946 F 2.35159 9.52765 -0.05647 O 1.10701 8.41074 4.44351 N 1.13375 11.1717 5.05707 N 2.18333 10.90272 5.85924 N 2.69975 12.55802 4.41145 N -0.48323 7.35596 6.49084 N 3.71283 4.22374 12.03845 C 3.09514 11.75816 5.4372 C 1.46017 12.15468 4.1989 C -0.08682 10.39331 5.13822 C -0.0449 9.17298 4.18326 C -1.33033 8.30839 4.36656 C -1.30392 7.0798 3.4474 C -1.46345 7.86128 5.79919 C -2.19461 7.25644 8.03632 C -0.87604 7.01319 7.76989 C 2.93807 4.69718 11.31981 C 0.10741 6.42409 8.6968 C -0.14305 6.37128 10.07429 C 0.77956 5.80281 10.93821 C 1.9757 5.28487 10.42723 C 2.24233 5.33965 9.05488 C 1.31007 5.90721 8.19905 C 0.06169 9.66424 2.74458 C 1.17594 9.35237 1.96655 C 1.26682 9.84126 0.67242 C 0.28797 10.63985 0.10356 C -0.82856 10.95699 0.87074 C -0.91929 10.46735 2.16287 H 4.076 11.81134 5.88788 H 0.77141 12.5389 3.45886 H 0.97224 7.97397 5.30424 H -2.19543 8.92885 4.11915 H -2.75109 7.05217 8.93896 H -1.05714 6.79166 10.4795 H 0.5843 5.76506 12.00382 H 3.17125 4.93692 8.66723 H 1.50568 5.94709 7.13379 H 1.96595 8.7353 2.37456 H 0.40151 11.00112 -0.91139 H -1.62759 11.57789 0.48316 H -0.93538 11.03821 4.9042 H -0.17093 10.05346 6.17198 H -0.41619 6.47906 3.65599 H -2.19196 6.4659 3.61167 H -1.28345 7.38641 2.39922 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962957 7.948338 6.665656 2 9 0 -2.010531 10.803484 2.889459 3 9 0 2.351588 9.527647 -0.056469 4 8 0 1.107008 8.410743 4.443510 5 7 0 1.133750 11.171703 5.057069 6 7 0 2.183332 10.902719 5.859239 7 7 0 2.699751 12.558015 4.411449 8 7 0 -0.483231 7.355959 6.490840 9 7 0 3.712834 4.223736 12.038449 10 6 0 3.095137 11.758162 5.437200 11 6 0 1.460172 12.154682 4.198902 12 6 0 -0.086824 10.393307 5.138224 13 6 0 -0.044895 9.172981 4.183262 14 6 0 -1.330326 8.308389 4.366556 15 6 0 -1.303924 7.079804 3.447398 16 6 0 -1.463449 7.861280 5.799188 17 6 0 -2.194609 7.256439 8.036320 18 6 0 -0.876037 7.013188 7.769890 19 6 0 2.938074 4.697179 11.319812 20 6 0 0.107407 6.424092 8.696803 21 6 0 -0.143047 6.371278 10.074292 22 6 0 0.779559 5.802809 10.938208 23 6 0 1.975699 5.284872 10.427232 24 6 0 2.242331 5.339650 9.054883 25 6 0 1.310073 5.907211 8.199054 26 6 0 0.061692 9.664239 2.744579 27 6 0 1.175940 9.352368 1.966553 28 6 0 1.266821 9.841257 0.672424 29 6 0 0.287969 10.639846 0.103559 30 6 0 -0.828562 10.956990 0.870736 31 6 0 -0.919293 10.467346 2.162867 32 1 0 4.075996 11.811336 5.887876 33 1 0 0.771411 12.538897 3.458861 34 1 0 0.972243 7.973973 5.304238 35 1 0 -2.195427 8.928848 4.119153 36 1 0 -2.751088 7.052168 8.938961 37 1 0 -1.057140 6.791658 10.479504 38 1 0 0.584302 5.765064 12.003821 39 1 0 3.171250 4.936920 8.667226 40 1 0 1.505683 5.947087 7.133791 41 1 0 1.965947 8.735303 2.374558 42 1 0 0.401512 11.001116 -0.911387 43 1 0 -1.627585 11.577886 0.483156 44 1 0 -0.935376 11.038210 4.904203 45 1 0 -0.170934 10.053461 6.171984 46 1 0 -0.416189 6.479061 3.655987 47 1 0 -2.191962 6.465897 3.611666 48 1 0 -1.283453 7.386410 2.399219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828938 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660082 4.226030 4.800653 0.000000 5 N 5.455332 3.836746 5.507660 2.828439 0.000000 6 N 5.988570 5.139837 6.075750 3.061488 1.348129 7 N 7.641782 5.251818 5.409865 4.442716 2.188846 8 N 2.555487 5.214213 7.457860 2.798748 4.385229 9 N 9.343755 12.639383 13.276728 9.055631 10.181630 10 C 7.261155 5.785347 5.975656 4.018120 2.082180 11 C 6.583485 3.947931 5.079775 3.768506 1.345084 12 C 4.072231 2.987614 5.803452 2.416283 1.449927 13 C 4.022079 2.862899 4.883056 1.405566 2.479442 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723429 3.830977 5.624214 2.928520 5.027617 16 C 1.734033 4.174013 7.184706 2.957536 4.272597 17 C 1.716917 6.253446 9.556125 5.014118 5.939967 18 C 2.539503 6.282677 8.831306 4.117090 5.356481 19 C 8.188612 11.525906 12.373244 8.026636 9.186784 20 C 3.984472 7.575617 9.554484 4.799634 6.069667 21 C 4.696574 8.646026 10.900376 6.117823 7.060228 22 C 6.071608 9.877941 11.714462 7.006400 7.971090 23 C 6.755282 10.156925 11.315937 6.806660 8.012634 24 C 6.293543 9.271072 10.028359 5.655558 7.157116 25 C 4.977579 7.949321 9.074468 4.518077 6.133354 26 C 5.240960 2.369172 3.620518 2.355908 2.961312 27 C 6.417425 3.620924 2.346378 2.650797 3.586509 28 C 7.575816 4.072120 1.344007 4.036459 4.583984 29 C 7.802170 3.615400 2.349706 4.947211 5.053264 30 C 6.869405 2.344324 3.607781 4.795260 4.628407 31 C 5.549511 1.353412 4.062899 3.679245 3.617666 32 H 8.066880 6.859452 6.597276 4.739738 3.123489 33 H 6.730696 3.327924 4.891026 4.257207 2.134193 34 H 4.164122 4.768043 5.749233 0.974568 3.211332 35 H 2.834639 2.249576 6.202397 3.358529 4.122318 36 H 2.452738 7.156624 10.634052 6.077805 6.865247 37 H 4.417633 8.637852 11.406655 6.613486 7.306681 38 H 6.770948 10.732680 12.756603 8.026901 8.819921 39 H 7.120633 9.728824 9.891889 5.845367 7.487133 40 H 4.918628 7.345931 8.076868 3.669626 5.634512 41 H 6.582320 4.511638 2.585811 2.263554 3.718126 42 H 8.834630 4.505934 2.589361 5.990215 6.015625 43 H 7.292472 2.556685 4.508713 5.761354 5.358231 44 H 4.094034 2.295702 6.139560 3.359636 2.079055 45 H 3.531380 3.836877 6.740417 2.705417 2.048341 46 H 4.207483 4.672272 5.544078 2.582967 5.136753 47 H 3.481224 4.401041 6.593434 3.918877 5.940889 48 H 4.619414 3.527800 4.881477 3.307973 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258935 0.000000 8 N 4.482074 6.443340 0.000000 9 N 9.226637 11.342737 7.628483 0.000000 10 C 1.319579 1.359507 5.770118 10.036215 0.000000 11 C 2.201611 1.320761 5.661938 11.376858 2.088952 12 C 2.435769 3.602661 3.348461 10.005704 3.475211 13 C 3.281141 4.363898 2.969617 10.015963 4.256210 14 C 4.615674 5.856864 2.477352 10.048671 5.712437 15 C 5.708994 6.853437 3.164228 10.350418 6.722952 16 C 4.748997 6.427859 1.301752 8.885607 6.008114 17 C 6.099296 8.074723 2.308079 7.753206 7.416357 18 C 5.304600 7.403411 1.381216 6.859984 6.612597 19 C 8.300375 10.467809 6.487943 1.157947 9.191696 20 C 5.693798 7.918934 2.466476 5.385840 6.928481 21 C 6.611556 8.855789 3.731816 4.830908 7.810696 22 C 7.333184 9.587415 4.877089 3.508291 8.431442 23 C 7.243609 9.466388 5.082413 2.596087 8.249669 24 C 6.415868 8.595086 4.250707 3.508463 7.417021 25 C 5.585017 7.778840 2.869287 4.832008 6.711775 26 C 3.966900 4.255790 4.433911 11.371277 4.564703 27 C 4.309458 4.309952 5.216097 11.583686 4.638594 28 C 5.373057 4.838840 6.564553 12.912244 5.451638 29 C 6.065423 5.296601 7.223297 13.976329 6.130135 30 C 5.827488 5.248707 6.683730 13.808649 6.073704 31 C 4.845513 4.745998 5.348105 12.568468 5.338830 32 H 2.099662 2.152073 6.403163 9.774104 1.080750 33 H 3.229925 2.150880 6.134319 12.304601 3.150091 34 H 3.217501 4.979437 1.976960 8.180753 4.341019 35 H 5.108581 6.100742 3.321219 10.943531 6.142665 36 H 6.975667 8.973537 3.350934 7.706435 8.281730 37 H 6.982000 9.175314 4.069060 5.637126 8.205632 38 H 8.167514 10.404971 5.836397 3.487779 9.238075 39 H 6.667198 8.741570 4.893224 3.488135 7.547728 40 H 5.161587 7.248539 2.520731 5.647754 6.258864 41 H 4.109495 4.393236 4.984460 10.807249 4.448879 42 H 7.001853 6.003201 8.298368 14.986527 6.937816 43 H 6.624289 5.926042 7.431452 14.701306 6.846835 44 H 3.264474 3.970738 4.034950 10.905979 4.128856 45 H 2.522225 4.196797 2.734175 9.136999 3.756745 46 H 5.583957 6.872662 2.968137 9.612543 6.585669 47 H 6.624211 7.853815 3.464335 10.531124 7.700264 48 H 6.029491 6.830848 4.169250 11.308410 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340062 1.550131 0.000000 14 C 4.754888 2.547283 1.559952 0.000000 15 C 5.827467 3.914017 2.551086 1.534591 0.000000 16 C 5.435235 2.956879 2.518744 1.506673 2.483358 17 C 7.216369 4.762527 4.810453 3.914173 4.677897 18 C 6.681676 4.355884 4.268419 3.669688 4.344130 19 C 10.416617 8.933527 8.936512 8.922323 9.254531 20 C 7.409504 5.334405 5.286931 4.936465 5.475223 21 C 8.398707 6.367468 6.524064 6.143312 6.765011 22 C 9.285891 7.447356 7.593884 7.342762 7.879331 23 C 9.287204 7.636996 7.628064 7.536793 7.918067 24 C 8.404581 6.804751 6.607459 6.599826 6.859151 25 C 7.419881 5.607589 5.350493 5.236927 5.548530 26 C 3.205169 2.506618 1.523976 2.531176 3.006354 27 C 3.594041 3.568981 2.537009 3.623710 3.675211 28 C 4.222010 4.698988 3.806990 4.768802 4.683464 29 C 4.521131 5.054612 4.348157 5.121300 5.137050 30 C 4.213011 4.367994 3.843130 4.414478 4.679501 31 C 3.557302 3.090507 2.553811 3.112280 3.643268 32 H 3.132580 4.461149 5.181541 6.619167 7.568809 33 H 1.081514 2.856639 3.538432 4.810240 5.840278 34 H 4.351801 2.646197 1.931004 2.508566 3.070558 35 H 4.876040 2.762128 2.165294 1.092967 2.159860 36 H 8.138705 5.719013 5.868390 4.950105 5.679112 37 H 8.633936 6.514803 6.807202 6.304224 7.042332 38 H 10.124778 8.307073 8.554001 8.274184 8.860379 39 H 8.659665 7.269186 6.956561 7.080025 7.201787 40 H 6.866577 5.127108 4.638567 4.612622 4.771418 41 H 3.908477 3.821086 2.739792 3.875013 3.818864 42 H 5.344767 6.099647 5.431096 6.173064 6.106079 43 H 4.865563 5.044485 4.688204 5.085152 5.396687 44 H 2.735436 1.091195 2.189016 2.810155 4.234039 45 H 3.311901 1.091435 2.178565 2.765689 4.189233 46 H 6.002346 4.198432 2.770033 2.164947 1.092005 47 H 6.785662 4.710258 3.502131 2.169574 1.092006 48 H 5.788156 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430059 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595729 2.535413 1.474233 4.227893 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401068 22 C 5.973099 4.402235 3.774156 2.455041 2.421090 23 C 6.315410 5.195672 4.263911 1.438140 2.789753 24 C 5.539943 4.939432 3.765124 2.454940 2.421185 25 C 4.155739 3.758949 2.487256 3.722055 1.400473 26 C 3.861004 6.236258 5.758573 10.318909 6.777139 27 C 4.886595 7.252282 6.584914 10.595252 7.417063 28 C 6.136643 8.537549 7.934976 11.942424 8.798404 29 C 6.574807 8.974371 8.560385 12.966984 9.573350 30 C 5.854583 8.179594 7.946959 12.749744 9.092333 31 C 4.506719 6.814235 6.585726 11.490159 7.752054 32 H 6.804135 8.042598 7.147505 9.022861 7.256870 33 H 5.687867 7.593074 7.199480 11.312892 8.078848 34 H 2.488025 4.243593 3.227799 7.126640 3.828782 35 H 2.120851 4.259243 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209992 6.601590 2.936684 37 H 4.818147 2.734777 2.724680 4.588539 2.160856 38 H 6.861842 5.068295 4.649363 2.673666 3.405601 39 H 6.185302 5.879681 4.636446 2.673585 3.405832 40 H 3.776380 4.027545 2.685849 4.597476 2.150748 41 H 4.924710 7.180029 6.336573 9.862507 6.983312 42 H 7.639926 10.041111 9.638479 13.991998 10.646735 43 H 6.488474 8.720476 8.631210 13.624334 9.850674 44 H 3.342565 5.069282 4.941304 9.816941 6.063109 45 H 2.572009 3.923562 3.506242 8.053311 4.429955 46 H 2.756917 4.791076 4.173841 8.553385 5.068234 47 H 2.695010 4.494722 4.395681 9.426619 5.580991 48 H 3.437687 5.711743 5.399017 10.228892 6.520745 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417319 2.792008 2.407310 1.386966 0.000000 26 C 8.038047 9.086338 9.047952 7.954696 6.739808 27 C 8.738539 9.656453 9.421636 8.214835 7.122581 28 C 10.120455 11.042319 10.789784 9.564607 8.492865 29 C 10.854583 11.875530 11.751698 10.584791 9.432898 30 C 10.305539 11.423906 11.461388 10.390628 9.153047 31 C 8.942649 10.082193 10.175399 9.153634 7.886727 32 H 8.057334 8.513210 8.222635 7.434715 6.917410 33 H 9.090637 10.065564 10.130616 9.236245 8.169385 34 H 5.154214 6.040919 5.872245 4.756061 3.572897 35 H 6.798317 8.069831 8.394565 7.545692 6.169636 36 H 2.924802 4.245392 5.261255 5.280188 4.283855 37 H 1.084658 2.135812 3.386923 3.876130 3.403880 38 H 2.149329 1.084012 2.156897 3.409732 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326006 9.129246 8.760772 7.498906 6.507920 42 H 11.933863 12.945201 12.795225 11.608934 10.477284 43 H 11.013742 12.184169 12.307328 11.285670 10.016061 44 H 7.009840 8.170657 8.489941 7.733017 6.498095 45 H 5.365376 6.456653 6.742003 6.029508 4.847039 46 H 6.425019 7.410659 7.279902 6.124873 4.893511 47 H 6.780305 7.933968 8.075652 7.110555 5.798319 48 H 7.825456 8.926261 8.915578 7.805014 6.523227 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432455 1.385461 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718916 2.393321 1.384769 32 H 5.532177 5.462016 6.242885 7.012835 7.067976 33 H 3.045908 3.541835 3.909850 3.885635 3.429393 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743144 4.022334 4.969868 5.021928 4.066189 36 H 7.287319 8.326280 9.605116 10.008578 9.167333 37 H 8.326618 9.165927 10.529941 11.148009 10.475240 38 H 10.060330 10.675464 12.061581 12.863419 12.365187 39 H 8.191132 8.269006 9.570592 10.685180 10.631321 40 H 5.930220 6.197178 7.547906 8.539846 8.353064 41 H 2.150820 1.082288 2.146898 3.405926 3.873842 42 H 3.907532 3.405972 2.145341 1.083293 2.165870 43 H 3.410240 3.874681 3.380723 2.166416 1.083590 44 H 2.746983 3.991179 4.918366 4.970055 4.035698 45 H 3.457270 4.471158 5.688350 6.113937 5.417755 46 H 3.347296 3.693908 4.799847 5.516132 5.289567 47 H 4.007516 4.730843 5.656446 5.989885 5.435207 48 H 2.667807 3.178176 3.938527 4.280685 3.910528 31 32 33 34 35 31 C 0.000000 32 H 6.374552 0.000000 33 H 2.971431 4.165302 0.000000 34 H 4.434301 4.969836 4.927908 0.000000 35 H 2.796882 7.125157 4.719170 3.514306 0.000000 36 H 7.806047 8.863852 8.517258 5.284329 5.202042 37 H 9.093742 8.522283 9.255473 5.683277 6.805685 38 H 11.009842 9.281924 10.905786 7.064997 8.938927 39 H 9.467040 7.470003 9.522413 5.036766 8.088367 40 H 7.143062 6.522900 7.582627 2.782102 5.628246 41 H 3.371853 5.124226 4.131580 3.185922 4.516426 42 H 3.388285 7.770989 4.647651 6.937098 6.028658 43 H 2.134574 7.861064 3.941262 6.556686 4.534349 44 H 2.800191 5.165190 2.693362 3.631609 2.579426 45 H 4.099312 4.605134 3.798216 2.526679 3.094744 46 H 4.288233 7.320807 6.178257 2.622830 3.062951 47 H 4.441880 8.546470 6.759161 3.892465 2.514693 48 H 3.111373 7.776528 5.647427 3.724585 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304473 0.000000 38 H 4.709016 2.464096 0.000000 39 H 6.294617 4.960210 4.302440 0.000000 40 H 4.753940 4.298274 4.959765 2.479107 0.000000 41 H 8.256800 8.866057 10.171232 7.448365 5.535006 42 H 11.070792 12.231092 13.937441 11.670293 9.564899 43 H 9.656346 11.097764 13.092252 11.580598 9.260357 44 H 5.955217 7.009423 8.973297 8.261384 6.070368 45 H 4.829194 5.475349 7.278122 6.601168 4.538549 46 H 5.804310 6.860679 8.437838 6.352986 4.008954 47 H 5.388544 6.968582 8.867191 7.527317 5.132943 48 H 6.710730 8.105304 9.917946 8.070458 5.680414 41 42 43 44 45 41 H 0.000000 42 H 4.287050 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967389 4.507334 0.000000 45 H 4.552389 7.169372 6.066998 1.778024 0.000000 46 H 3.522394 6.479083 6.126365 4.755359 4.377982 47 H 4.895799 6.910306 6.019844 4.914846 4.848752 48 H 3.518341 5.183176 4.621493 4.442043 4.752327 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772783 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): 0.2358666 0.0722454 0.0650781 Standard basis: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867208934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.31D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.85D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3503 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2252. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1282 225. Error on total polarization charges = 0.02086 SCF Done: E(RM062X) = -1795.33327588 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.12881105D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 78.3553, EpsInf= 1.7778) Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3503 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2252. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1282 225. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 2 was old state 8 New state 4 was old state 6 New state 5 was old state 2 New state 6 was old state 15 New state 7 was old state 4 New state 8 was old state 9 New state 9 was old state 22 New state 10 was old state 5 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 6 New state 5 was old state 4 New state 6 was old state 7 New state 7 was old state 5 New state 8 was old state 9 New state 9 was old state 15 New state 10 was old state 19 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 6 was old state 7 New state 7 was old state 6 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 138 NMult 120 NNew 18 Iteration 7 Dimension 150 NMult 138 NNew 12 Iteration 8 Dimension 160 NMult 150 NNew 10 Iteration 9 Dimension 170 NMult 160 NNew 10 Iteration 10 Dimension 180 NMult 170 NNew 10 Iteration 11 Dimension 188 NMult 180 NNew 8 Iteration 12 Dimension 190 NMult 188 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.8256 1.0773 -1.5229 6.8126 0.7577 2 -0.0373 -0.1981 0.6532 0.4673 0.0566 3 -0.1586 0.6167 -1.0897 1.5928 0.2062 4 -0.0882 -0.1095 0.1131 0.0325 0.0042 5 -0.0600 -0.0852 0.3028 0.1025 0.0143 6 0.0458 0.0980 0.0141 0.0119 0.0017 7 0.8931 -0.4892 -0.1437 1.0576 0.1523 8 0.0811 -0.2252 1.0188 1.0952 0.1596 9 -0.6334 -0.0517 0.9066 1.2257 0.1818 10 0.1380 -0.1611 0.4674 0.2635 0.0398 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3165 -0.1866 0.2637 0.2045 0.8173 2 0.0077 0.0378 -0.1230 0.0166 0.0610 3 0.0306 -0.1254 0.2225 0.0661 0.2271 4 0.0197 0.0216 -0.0223 0.0014 0.0046 5 0.0134 0.0193 -0.0654 0.0048 0.0154 6 -0.0099 -0.0212 -0.0027 0.0006 0.0017 7 -0.2002 0.1110 0.0325 0.0535 0.1651 8 -0.0186 0.0497 -0.2325 0.0569 0.1734 9 0.1465 0.0122 -0.2098 0.0656 0.1967 10 -0.0315 0.0382 -0.1105 0.0147 0.0432 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 6.2139 5.0922 -3.7622 2 -2.2571 -0.3944 -0.2737 3 4.9503 1.1538 -0.2539 4 -0.9492 -0.9566 -0.7782 5 -0.4663 -0.0883 0.6379 6 0.2965 0.1858 -0.2654 7 -1.6645 -4.2210 2.1878 8 -3.7545 0.0939 0.0991 9 -2.4116 2.9400 -1.9882 10 -2.1548 -0.7690 0.4931 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0167 -4.5690 8.8006 3.5778 5.7014 0.0547 2 -0.1736 1.1032 -3.4283 0.2276 -0.0394 -1.1325 3 0.9383 -3.8830 3.3417 0.1038 0.4401 2.4709 4 -0.6842 0.2044 -1.4110 0.9567 -0.3371 0.8446 5 0.1148 0.5588 -1.9389 0.3674 0.1063 -0.6962 6 -0.0540 -0.6737 -0.3406 -0.1992 -0.0994 -0.0802 7 -0.5435 2.6464 1.4647 -2.0693 -3.4812 2.1019 8 -0.3742 1.1934 -7.2810 -0.0001 -0.7284 -1.8482 9 0.0469 0.7735 -6.1794 1.7628 2.0204 -2.9321 10 -0.0674 1.0182 -1.4315 -0.5945 -0.3159 -1.6609 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 137.8530 102.0597 -137.1232 34.2632 89.65 2 -15.0700 69.4347 -48.6846 1.8934 89.72 3 -223.7473 269.0019 -225.5749 -60.1068 92.17 4 -31.3832 66.2267 -114.3422 -26.4996 112.60 5 -117.6439 -56.2992 5.8000 -56.0477 154.02 6 -7.9993 -3.2584 -9.2389 -6.8322 126.53 7 -128.1747 83.3110 -165.4477 -70.1038 93.16 8 28.8476 131.0169 6.2976 55.3874 86.71 9 93.0879 6.7667 217.7372 105.8639 84.79 10 -9.5587 0.2313 -40.4872 -16.6049 93.22 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 8021.9915 -3879.4252 -4051.7280 30.2794 2 -59.5439 -55.2624 126.4122 3.8686 3 555.1915 -503.1684 -195.6692 -47.8820 4 -59.1732 -74.0694 62.2167 -23.6753 5 -19.7936 -5.3222 -136.5861 -53.9006 6 -9.5971 -12.8773 2.6403 -6.6114 7 1051.1963 -1460.3631 222.3074 -62.2865 8 215.3459 14.9596 -71.4089 52.9655 9 -1080.2006 107.4313 1274.6515 100.6274 10 210.2945 -87.5787 -162.9737 -13.4193 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5778 -0.2010 -0.4016 1.1804 0.7869 2 -0.0003 -0.0075 -0.0803 0.0881 0.0587 3 -0.0049 -0.0773 -0.2424 0.3246 0.2164 4 -0.0017 -0.0024 -0.0025 0.0066 0.0044 5 -0.0008 -0.0016 -0.0198 0.0223 0.0148 6 -0.0005 -0.0021 -0.0000 0.0026 0.0017 7 -0.1788 -0.0543 -0.0047 0.2378 0.1586 8 -0.0015 -0.0112 -0.2368 0.2495 0.1664 9 -0.0928 -0.0006 -0.1902 0.2836 0.1891 10 -0.0044 -0.0062 -0.0516 0.0622 0.0414 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5397 eV 273.11 nm f=0.7577 =0.000 113 -> 114 0.69083 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.16644653 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 4.9408 eV 250.94 nm f=0.0566 =0.000 109 -> 114 0.45677 113 -> 115 0.41779 113 -> 116 -0.17715 113 -> 117 0.11706 113 -> 119 0.13832 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2831 eV 234.68 nm f=0.2062 =0.000 109 -> 114 0.21685 110 -> 124 0.13313 112 -> 115 0.18836 112 -> 116 0.36869 113 -> 115 -0.35609 113 -> 119 0.22737 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.3275 eV 232.72 nm f=0.0042 =0.000 109 -> 114 -0.19977 110 -> 124 0.15941 112 -> 115 0.20725 112 -> 116 0.37899 113 -> 115 0.29802 113 -> 116 -0.12903 113 -> 119 -0.23663 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.6849 eV 218.10 nm f=0.0143 =0.000 105 -> 115 -0.10958 106 -> 115 -0.15900 107 -> 114 -0.16755 107 -> 115 -0.29255 107 -> 119 0.19533 113 -> 118 0.18088 113 -> 123 -0.16746 113 -> 125 0.16374 113 -> 131 -0.13505 113 -> 136 0.10027 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.7761 eV 214.65 nm f=0.0017 =0.000 106 -> 115 0.12628 107 -> 114 0.13126 107 -> 115 0.24544 107 -> 119 -0.15907 113 -> 117 0.16530 113 -> 118 0.23407 113 -> 123 -0.21679 113 -> 125 0.20189 113 -> 130 -0.10149 113 -> 131 -0.14278 113 -> 136 0.11503 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8766 eV 210.98 nm f=0.1523 =0.000 108 -> 114 0.25181 109 -> 114 -0.30044 110 -> 114 0.16683 112 -> 114 -0.13394 113 -> 115 0.12355 113 -> 117 0.34434 113 -> 119 0.31480 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9477 eV 208.46 nm f=0.1596 =0.000 105 -> 115 0.11534 108 -> 114 0.39714 109 -> 114 0.12054 110 -> 114 0.19577 112 -> 114 -0.24260 113 -> 117 -0.30430 113 -> 119 -0.12829 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0539 eV 204.80 nm f=0.1818 =0.000 109 -> 114 0.22758 112 -> 114 -0.13216 113 -> 116 0.30090 113 -> 117 0.26332 113 -> 118 0.13812 113 -> 119 -0.22617 113 -> 120 0.20092 113 -> 121 -0.11026 113 -> 131 0.14167 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.1586 eV 201.32 nm f=0.0398 =0.000 105 -> 114 0.10411 107 -> 114 0.11455 110 -> 115 0.20706 110 -> 116 0.33558 112 -> 114 0.12204 112 -> 115 -0.10583 112 -> 119 0.13225 112 -> 121 -0.19606 112 -> 123 0.11209 112 -> 124 -0.33862 113 -> 116 0.11049 113 -> 121 0.10405 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.94980 -25.27273 -25.26576 -19.63400 -14.84754 Alpha occ. eigenvalues -- -14.78634 -14.77354 -14.76719 -14.75250 -10.64526 Alpha occ. eigenvalues -- -10.64218 -10.63584 -10.63045 -10.61695 -10.60150 Alpha occ. eigenvalues -- -10.59879 -10.59844 -10.59821 -10.59544 -10.58836 Alpha occ. eigenvalues -- -10.58446 -10.58081 -10.57710 -10.57530 -10.57494 Alpha occ. eigenvalues -- -10.56990 -10.56774 -10.56741 -10.56566 -10.56498 Alpha occ. eigenvalues -- -10.53765 -8.31445 -6.23499 -6.23290 -6.23103 Alpha occ. eigenvalues -- -1.39078 -1.38553 -1.21247 -1.17278 -1.10091 Alpha occ. eigenvalues -- -1.03580 -1.02457 -0.99634 -0.99490 -0.96009 Alpha occ. eigenvalues -- -0.93604 -0.91416 -0.90852 -0.88419 -0.87272 Alpha occ. eigenvalues -- -0.86783 -0.84675 -0.83162 -0.77471 -0.75524 Alpha occ. eigenvalues -- -0.73895 -0.73609 -0.72243 -0.72175 -0.70362 Alpha occ. eigenvalues -- -0.68965 -0.67959 -0.65224 -0.64808 -0.64082 Alpha occ. eigenvalues -- -0.63306 -0.62571 -0.61389 -0.60454 -0.59107 Alpha occ. eigenvalues -- -0.58708 -0.57972 -0.57750 -0.56133 -0.55262 Alpha occ. eigenvalues -- -0.54809 -0.54059 -0.53895 -0.53060 -0.52364 Alpha occ. eigenvalues -- -0.51653 -0.51344 -0.51093 -0.50438 -0.49964 Alpha occ. eigenvalues -- -0.49437 -0.48622 -0.48288 -0.48136 -0.47538 Alpha occ. eigenvalues -- -0.46249 -0.46063 -0.45122 -0.44622 -0.44237 Alpha occ. eigenvalues -- -0.43830 -0.43214 -0.43005 -0.42262 -0.41794 Alpha occ. eigenvalues -- -0.41613 -0.41196 -0.38352 -0.36778 -0.36311 Alpha occ. eigenvalues -- -0.36262 -0.35881 -0.35105 -0.33485 -0.33095 Alpha occ. eigenvalues -- -0.32818 -0.31005 -0.28950 Alpha virt. eigenvalues -- -0.04752 -0.01487 -0.00842 -0.00695 0.00020 Alpha virt. eigenvalues -- 0.00291 0.00413 0.00720 0.01106 0.01223 Alpha virt. eigenvalues -- 0.01369 0.01984 0.02354 0.02611 0.02639 Alpha virt. eigenvalues -- 0.02870 0.03308 0.03359 0.03887 0.04096 Alpha virt. eigenvalues -- 0.04527 0.04690 0.04996 0.05274 0.05553 Alpha virt. eigenvalues -- 0.05643 0.05688 0.05900 0.06267 0.06723 Alpha virt. eigenvalues -- 0.06989 0.07468 0.07627 0.07982 0.08133 Alpha virt. eigenvalues -- 0.08273 0.08674 0.09090 0.09317 0.09702 Alpha virt. eigenvalues -- 0.10073 0.10433 0.10619 0.10750 0.10935 Alpha virt. eigenvalues -- 0.11208 0.11534 0.11685 0.11903 0.12227 Alpha virt. eigenvalues -- 0.12452 0.12590 0.12673 0.12815 0.13124 Alpha virt. eigenvalues -- 0.13136 0.13250 0.13589 0.13740 0.13975 Alpha virt. eigenvalues -- 0.14011 0.14264 0.14301 0.14638 0.14944 Alpha virt. eigenvalues -- 0.15106 0.15200 0.15349 0.15510 0.15903 Alpha virt. eigenvalues -- 0.16116 0.16260 0.16577 0.16914 0.16962 Alpha virt. eigenvalues -- 0.16990 0.17397 0.17449 0.17797 0.18119 Alpha virt. eigenvalues -- 0.18286 0.18485 0.18635 0.18975 0.19109 Alpha virt. eigenvalues -- 0.19207 0.19491 0.19640 0.19843 0.20143 Alpha virt. eigenvalues -- 0.20439 0.20620 0.20837 0.21364 0.21448 Alpha virt. eigenvalues -- 0.21665 0.21756 0.21934 0.22401 0.22528 Alpha virt. eigenvalues -- 0.22684 0.22795 0.23279 0.23614 0.23746 Alpha virt. eigenvalues -- 0.24157 0.24257 0.24418 0.24680 0.25171 Alpha virt. eigenvalues -- 0.25336 0.25593 0.25741 0.26030 0.26329 Alpha virt. eigenvalues -- 0.26414 0.26618 0.26773 0.26946 0.27115 Alpha virt. eigenvalues -- 0.27217 0.27518 0.27927 0.28037 0.28304 Alpha virt. eigenvalues -- 0.28336 0.28484 0.28600 0.28917 0.29335 Alpha virt. eigenvalues -- 0.29534 0.29567 0.29761 0.29959 0.30231 Alpha virt. eigenvalues -- 0.30665 0.30706 0.30883 0.30917 0.31249 Alpha virt. eigenvalues -- 0.31440 0.31802 0.32262 0.32376 0.32567 Alpha virt. eigenvalues -- 0.32697 0.33371 0.33542 0.33774 0.33944 Alpha virt. eigenvalues -- 0.34547 0.34688 0.34952 0.35056 0.35422 Alpha virt. eigenvalues -- 0.35600 0.35971 0.36092 0.36620 0.36855 Alpha virt. eigenvalues -- 0.36996 0.37376 0.37683 0.38189 0.38254 Alpha virt. eigenvalues -- 0.38780 0.39291 0.39608 0.39744 0.40187 Alpha virt. eigenvalues -- 0.40498 0.40664 0.41006 0.41881 0.42011 Alpha virt. eigenvalues -- 0.42239 0.42627 0.42816 0.43328 0.43409 Alpha virt. eigenvalues -- 0.43905 0.44104 0.44223 0.44667 0.44849 Alpha virt. eigenvalues -- 0.45129 0.45465 0.46185 0.46869 0.47110 Alpha virt. eigenvalues -- 0.47221 0.47318 0.47877 0.48202 0.48681 Alpha virt. eigenvalues -- 0.48735 0.49277 0.49513 0.49642 0.49993 Alpha virt. eigenvalues -- 0.50333 0.50432 0.51129 0.51351 0.51705 Alpha virt. eigenvalues -- 0.51957 0.52100 0.52518 0.52657 0.53429 Alpha virt. eigenvalues -- 0.53484 0.54016 0.54139 0.54602 0.55103 Alpha virt. eigenvalues -- 0.55557 0.55986 0.56281 0.56618 0.56960 Alpha virt. eigenvalues -- 0.57679 0.57704 0.58432 0.58532 0.58776 Alpha virt. eigenvalues -- 0.59008 0.59437 0.60244 0.60469 0.60748 Alpha virt. eigenvalues -- 0.61212 0.61649 0.61976 0.62095 0.62249 Alpha virt. eigenvalues -- 0.62741 0.63274 0.63359 0.63935 0.64204 Alpha virt. eigenvalues -- 0.64561 0.64888 0.65125 0.65887 0.65963 Alpha virt. eigenvalues -- 0.66041 0.66491 0.66624 0.67262 0.67437 Alpha virt. eigenvalues -- 0.67915 0.68244 0.68399 0.68757 0.69254 Alpha virt. eigenvalues -- 0.69400 0.69622 0.70068 0.70349 0.70458 Alpha virt. eigenvalues -- 0.70796 0.70968 0.71781 0.71813 0.72325 Alpha virt. eigenvalues -- 0.72611 0.73042 0.73521 0.73692 0.74349 Alpha virt. eigenvalues -- 0.74389 0.75167 0.75540 0.75685 0.75994 Alpha virt. eigenvalues -- 0.76168 0.76562 0.76681 0.77007 0.77107 Alpha virt. eigenvalues -- 0.77492 0.77818 0.78358 0.78625 0.78751 Alpha virt. eigenvalues -- 0.78856 0.79243 0.79896 0.79993 0.80275 Alpha virt. eigenvalues -- 0.80570 0.81095 0.81374 0.82044 0.82131 Alpha virt. eigenvalues -- 0.82464 0.82789 0.83163 0.83447 0.83655 Alpha virt. eigenvalues -- 0.83995 0.84446 0.84667 0.84969 0.85497 Alpha virt. eigenvalues -- 0.85688 0.85964 0.86467 0.86577 0.86838 Alpha virt. eigenvalues -- 0.87482 0.87767 0.88297 0.88355 0.88917 Alpha virt. eigenvalues -- 0.89454 0.89909 0.89955 0.90442 0.90829 Alpha virt. eigenvalues -- 0.90847 0.91456 0.91624 0.91942 0.92078 Alpha virt. eigenvalues -- 0.92483 0.92574 0.92775 0.93033 0.93718 Alpha virt. eigenvalues -- 0.93926 0.94197 0.94727 0.94997 0.95628 Alpha virt. eigenvalues -- 0.95743 0.95954 0.96450 0.96862 0.97150 Alpha virt. eigenvalues -- 0.97453 0.98054 0.98177 0.98449 0.98909 Alpha virt. eigenvalues -- 0.99424 0.99804 1.00220 1.00381 1.00555 Alpha virt. eigenvalues -- 1.01090 1.01171 1.01910 1.02270 1.02509 Alpha virt. eigenvalues -- 1.02899 1.03245 1.03574 1.03892 1.04466 Alpha virt. eigenvalues -- 1.04856 1.05387 1.05670 1.05921 1.06175 Alpha virt. eigenvalues -- 1.07194 1.07687 1.07840 1.08245 1.08668 Alpha virt. eigenvalues -- 1.08986 1.09577 1.09784 1.10102 1.10755 Alpha virt. eigenvalues -- 1.11746 1.12193 1.12752 1.12999 1.13413 Alpha virt. eigenvalues -- 1.13927 1.14240 1.14556 1.15020 1.15329 Alpha virt. eigenvalues -- 1.15850 1.16839 1.17698 1.18384 1.18802 Alpha virt. eigenvalues -- 1.19292 1.19609 1.20119 1.20488 1.21206 Alpha virt. eigenvalues -- 1.21289 1.21793 1.22335 1.22730 1.23264 Alpha virt. eigenvalues -- 1.24058 1.24437 1.24598 1.25069 1.25592 Alpha virt. eigenvalues -- 1.26110 1.26802 1.27304 1.27961 1.28104 Alpha virt. eigenvalues -- 1.28970 1.29373 1.30132 1.30341 1.31276 Alpha virt. eigenvalues -- 1.31907 1.32392 1.32879 1.33613 1.34022 Alpha virt. eigenvalues -- 1.34548 1.35297 1.36578 1.36605 1.37005 Alpha virt. eigenvalues -- 1.37423 1.38301 1.38474 1.38913 1.39481 Alpha virt. eigenvalues -- 1.40071 1.41441 1.42159 1.42478 1.42734 Alpha virt. eigenvalues -- 1.43059 1.44079 1.44293 1.45079 1.45332 Alpha virt. eigenvalues -- 1.45513 1.46784 1.47122 1.47328 1.47491 Alpha virt. eigenvalues -- 1.48738 1.48928 1.49391 1.50272 1.50355 Alpha virt. eigenvalues -- 1.50811 1.51809 1.52094 1.52473 1.52522 Alpha virt. eigenvalues -- 1.53524 1.54546 1.54740 1.55004 1.55953 Alpha virt. eigenvalues -- 1.56536 1.56823 1.58044 1.58970 1.59575 Alpha virt. eigenvalues -- 1.60166 1.60410 1.61126 1.61252 1.63017 Alpha virt. eigenvalues -- 1.63354 1.64105 1.65095 1.66053 1.66819 Alpha virt. eigenvalues -- 1.67556 1.68112 1.69789 1.70271 1.70371 Alpha virt. eigenvalues -- 1.70973 1.71701 1.72322 1.73351 1.74481 Alpha virt. eigenvalues -- 1.74676 1.75518 1.75838 1.76503 1.76880 Alpha virt. eigenvalues -- 1.78236 1.79304 1.80169 1.80461 1.81624 Alpha virt. eigenvalues -- 1.82013 1.82328 1.82890 1.83978 1.84550 Alpha virt. eigenvalues -- 1.85844 1.86679 1.87306 1.88830 1.89649 Alpha virt. eigenvalues -- 1.90104 1.90687 1.91461 1.91548 1.92882 Alpha virt. eigenvalues -- 1.93235 1.94019 1.95444 1.96582 1.98175 Alpha virt. eigenvalues -- 1.99538 1.99787 2.00835 2.01916 2.02488 Alpha virt. eigenvalues -- 2.02644 2.03751 2.04261 2.04692 2.06740 Alpha virt. eigenvalues -- 2.06927 2.07240 2.07970 2.08482 2.09606 Alpha virt. eigenvalues -- 2.10945 2.11389 2.12657 2.13298 2.13760 Alpha virt. eigenvalues -- 2.14123 2.15263 2.17437 2.18109 2.18252 Alpha virt. eigenvalues -- 2.19204 2.19431 2.20576 2.21229 2.23441 Alpha virt. eigenvalues -- 2.23881 2.25770 2.26898 2.27430 2.29142 Alpha virt. eigenvalues -- 2.29533 2.31815 2.32052 2.32535 2.34153 Alpha virt. eigenvalues -- 2.34862 2.35810 2.37466 2.38202 2.39320 Alpha virt. eigenvalues -- 2.40138 2.41075 2.42661 2.43021 2.43509 Alpha virt. eigenvalues -- 2.45008 2.46874 2.47308 2.47531 2.48823 Alpha virt. eigenvalues -- 2.48955 2.50586 2.52677 2.53231 2.54390 Alpha virt. eigenvalues -- 2.54440 2.56073 2.56649 2.57547 2.58105 Alpha virt. eigenvalues -- 2.58792 2.60304 2.61320 2.62396 2.63113 Alpha virt. eigenvalues -- 2.65753 2.66552 2.67264 2.69288 2.70334 Alpha virt. eigenvalues -- 2.70547 2.71790 2.72408 2.75367 2.76384 Alpha virt. eigenvalues -- 2.79560 2.80731 2.83324 2.84581 2.86896 Alpha virt. eigenvalues -- 2.88383 2.89130 2.90319 2.90909 2.92801 Alpha virt. eigenvalues -- 2.93346 2.93864 2.94153 2.94947 2.95336 Alpha virt. eigenvalues -- 2.95630 2.96416 2.97773 2.98218 2.99573 Alpha virt. eigenvalues -- 2.99848 3.00037 3.00618 3.01921 3.02465 Alpha virt. eigenvalues -- 3.04323 3.05661 3.05795 3.07020 3.07392 Alpha virt. eigenvalues -- 3.08960 3.09936 3.11037 3.11792 3.12464 Alpha virt. eigenvalues -- 3.13407 3.14043 3.15422 3.15591 3.16533 Alpha virt. eigenvalues -- 3.17330 3.17932 3.19041 3.19739 3.20432 Alpha virt. eigenvalues -- 3.21273 3.23313 3.23619 3.24364 3.24691 Alpha virt. eigenvalues -- 3.25645 3.26778 3.28086 3.28601 3.29098 Alpha virt. eigenvalues -- 3.30580 3.30854 3.31366 3.32715 3.33491 Alpha virt. eigenvalues -- 3.34579 3.34800 3.35144 3.36265 3.36909 Alpha virt. eigenvalues -- 3.37451 3.38101 3.39442 3.39884 3.40559 Alpha virt. eigenvalues -- 3.40779 3.41533 3.41658 3.41952 3.42389 Alpha virt. eigenvalues -- 3.43156 3.43952 3.45329 3.45532 3.46465 Alpha virt. eigenvalues -- 3.46570 3.46921 3.47605 3.48358 3.49175 Alpha virt. eigenvalues -- 3.49560 3.50045 3.50530 3.51229 3.51745 Alpha virt. eigenvalues -- 3.51881 3.53178 3.53626 3.54838 3.55128 Alpha virt. eigenvalues -- 3.55731 3.56308 3.56766 3.57565 3.58677 Alpha virt. eigenvalues -- 3.59167 3.59536 3.59987 3.60330 3.60840 Alpha virt. eigenvalues -- 3.61031 3.61611 3.61980 3.62638 3.63354 Alpha virt. eigenvalues -- 3.63718 3.63858 3.64353 3.65123 3.65503 Alpha virt. eigenvalues -- 3.66155 3.66705 3.67333 3.68305 3.68628 Alpha virt. eigenvalues -- 3.69223 3.69727 3.70368 3.70788 3.71797 Alpha virt. eigenvalues -- 3.72495 3.72862 3.73000 3.73601 3.74326 Alpha virt. eigenvalues -- 3.74589 3.76002 3.76586 3.77418 3.77961 Alpha virt. eigenvalues -- 3.78620 3.78822 3.80540 3.81370 3.82061 Alpha virt. eigenvalues -- 3.82624 3.83771 3.85055 3.85930 3.86679 Alpha virt. eigenvalues -- 3.87015 3.88267 3.88735 3.89404 3.89755 Alpha virt. eigenvalues -- 3.90795 3.91125 3.92461 3.93060 3.94196 Alpha virt. eigenvalues -- 3.94372 3.96435 3.97630 3.98830 4.00290 Alpha virt. eigenvalues -- 4.01606 4.03016 4.03634 4.04249 4.05778 Alpha virt. eigenvalues -- 4.06810 4.07021 4.07567 4.08188 4.08581 Alpha virt. eigenvalues -- 4.09475 4.10094 4.12090 4.13679 4.14051 Alpha virt. eigenvalues -- 4.14135 4.14828 4.15610 4.17180 4.18133 Alpha virt. eigenvalues -- 4.18340 4.20936 4.21231 4.22440 4.23121 Alpha virt. eigenvalues -- 4.25638 4.26751 4.32669 4.34025 4.34961 Alpha virt. eigenvalues -- 4.36334 4.39904 4.43269 4.43958 4.50976 Alpha virt. eigenvalues -- 4.52900 4.53212 4.56179 4.56997 4.59747 Alpha virt. eigenvalues -- 4.67682 4.68737 4.71228 4.79821 4.80154 Alpha virt. eigenvalues -- 4.81134 4.81812 4.81986 4.88711 4.89866 Alpha virt. eigenvalues -- 4.90518 4.94844 4.97909 5.00643 5.03651 Alpha virt. eigenvalues -- 5.03960 5.06113 5.09021 5.09231 5.09531 Alpha virt. eigenvalues -- 5.10926 5.12868 5.14344 5.15956 5.16341 Alpha virt. eigenvalues -- 5.20225 5.21508 5.24615 5.27768 5.28757 Alpha virt. eigenvalues -- 5.32314 5.33967 5.37665 5.43951 5.45481 Alpha virt. eigenvalues -- 5.49300 5.52803 5.60370 5.62371 5.70809 Alpha virt. eigenvalues -- 5.78379 5.78864 5.94088 6.04541 6.50740 Alpha virt. eigenvalues -- 6.58764 6.65401 6.77155 6.91380 6.98493 Alpha virt. eigenvalues -- 6.99075 7.11205 7.15961 7.26281 7.48715 Alpha virt. eigenvalues -- 8.15381 8.16345 8.16808 8.19873 8.20206 Alpha virt. eigenvalues -- 8.24496 8.24738 8.25420 8.27538 8.28648 Alpha virt. eigenvalues -- 8.29795 8.30521 8.30658 8.32246 8.32710 Alpha virt. eigenvalues -- 8.35412 8.37850 8.38476 8.39714 8.40149 Alpha virt. eigenvalues -- 8.40603 8.41289 8.43137 8.43976 8.44572 Alpha virt. eigenvalues -- 8.45751 8.46470 8.47978 8.48828 8.50635 Alpha virt. eigenvalues -- 8.54819 8.55079 8.56492 8.58004 8.61106 Alpha virt. eigenvalues -- 8.62532 8.63818 8.64225 8.66048 8.67670 Alpha virt. eigenvalues -- 8.68902 8.69489 8.71009 8.72742 8.72996 Alpha virt. eigenvalues -- 8.75752 8.78094 8.79801 8.82074 8.84532 Alpha virt. eigenvalues -- 8.88491 8.91020 9.10149 9.16925 9.20818 Alpha virt. eigenvalues -- 9.22920 9.26534 9.29424 9.50940 9.58540 Alpha virt. eigenvalues -- 9.75234 9.79857 17.54219 17.93548 18.04475 Alpha virt. eigenvalues -- 23.79406 23.82772 23.94634 23.99865 24.06512 Alpha virt. eigenvalues -- 24.08781 24.10370 24.10924 24.11921 24.14034 Alpha virt. eigenvalues -- 24.15114 24.15482 24.16871 24.18788 24.22102 Alpha virt. eigenvalues -- 24.24184 24.25833 24.26842 24.27935 24.32180 Alpha virt. eigenvalues -- 24.33140 24.36843 35.70860 35.72224 35.82377 Alpha virt. eigenvalues -- 35.84403 35.96172 50.29175 67.00869 67.05084 Alpha virt. eigenvalues -- 189.69014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.291408 -0.005716 0.000005 0.018423 -0.013295 -0.005695 2 F -0.005716 9.227137 0.000174 -0.003876 -0.002221 -0.002095 3 F 0.000005 0.000174 9.312110 0.002675 0.000583 0.000141 4 O 0.018423 -0.003876 0.002675 8.259680 0.053119 -0.055585 5 N -0.013295 -0.002221 0.000583 0.053119 6.692046 -0.129422 6 N -0.005695 -0.002095 0.000141 -0.055585 -0.129422 7.339442 7 N 0.000417 -0.000410 0.001170 -0.004613 0.027369 -0.015700 8 N -0.289841 -0.000306 -0.000019 0.027363 -0.002728 0.001183 9 N 0.000045 -0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.003646 -0.002242 0.001233 0.013621 -0.026190 0.269594 11 C -0.012315 -0.006371 -0.013874 -0.027133 0.230148 -0.237436 12 C 0.241065 -0.051134 0.000796 -0.016869 -0.382880 -0.235357 13 C -0.048696 -0.096752 -0.028127 0.266157 -0.151158 0.058203 14 C 0.221125 -0.020764 0.004796 -0.080516 0.016463 -0.074877 15 C -0.174498 -0.028856 -0.003187 0.079425 -0.010366 0.005817 16 C -0.797676 0.025352 0.000208 0.012058 0.010178 -0.034054 17 C -2.630803 -0.002893 -0.000002 -0.051870 0.012669 0.016078 18 C 2.113762 0.005246 0.000006 -0.006959 0.010416 -0.018545 19 C -0.013118 -0.000000 -0.000000 -0.000250 -0.000177 0.000156 20 C 0.275600 -0.000088 -0.000001 0.001138 -0.002280 0.002855 21 C -0.206753 -0.000053 -0.000000 -0.000943 -0.000285 0.002474 22 C -0.020931 -0.000003 -0.000000 0.001513 -0.000864 0.000875 23 C -0.029729 -0.000001 0.000000 0.000194 -0.000813 0.000395 24 C -0.042173 0.000003 0.000001 -0.003346 0.001358 -0.001350 25 C 0.284956 0.000153 -0.000001 0.025909 -0.002102 -0.008246 26 C -0.094042 -0.007986 -0.064827 -0.083471 0.026090 0.193630 27 C 0.023262 0.013406 -0.038219 -0.095113 0.136700 0.081715 28 C 0.018281 -0.006364 0.296842 0.044901 0.038610 -0.014698 29 C -0.006363 0.067969 -0.196713 0.030498 0.020100 0.017015 30 C -0.026050 -0.005136 0.035283 -0.003741 0.037393 -0.017517 31 C -0.103644 0.163236 0.011610 -0.034672 0.093900 0.011476 32 H 0.000252 -0.000050 -0.000039 0.000809 0.023427 -0.055346 33 H -0.000007 0.002517 -0.001880 -0.003520 -0.079699 0.001689 34 H 0.013795 -0.001594 0.000497 0.034043 -0.076527 0.102072 35 H -0.158761 0.015743 0.000102 -0.013438 -0.004909 -0.008671 36 H -0.199206 -0.000046 -0.000000 -0.000073 -0.000788 0.000625 37 H 0.010981 0.000002 0.000000 -0.000279 0.000307 -0.000237 38 H 0.000603 -0.000000 -0.000000 0.000024 0.000000 0.000016 39 H 0.000083 0.000000 0.000000 -0.000277 -0.000056 0.000325 40 H 0.003559 0.000052 -0.000011 0.005875 0.003734 -0.006404 41 H -0.001417 -0.001165 -0.021410 -0.003755 0.006192 -0.010846 42 H 0.000015 -0.001279 -0.011559 -0.000267 0.000054 -0.000150 43 H 0.000853 -0.018392 -0.000938 0.000027 -0.001009 0.000112 44 H -0.002093 -0.000682 -0.000053 0.009740 0.019749 -0.009063 45 H -0.059005 -0.002216 0.000032 -0.021515 -0.064961 0.020211 46 H -0.001558 -0.001752 0.000586 -0.019488 -0.003335 0.002095 47 H 0.010194 0.000219 -0.000175 -0.001328 -0.000558 0.000126 48 H -0.000670 0.002595 -0.001396 0.008641 0.001414 -0.001036 7 8 9 10 11 12 1 S 0.000417 -0.289841 0.000045 0.003646 -0.012315 0.241065 2 F -0.000410 -0.000306 -0.000000 -0.002242 -0.006371 -0.051134 3 F 0.001170 -0.000019 0.000000 0.001233 -0.013874 0.000796 4 O -0.004613 0.027363 0.000000 0.013621 -0.027133 -0.016869 5 N 0.027369 -0.002728 0.000000 -0.026190 0.230148 -0.382880 6 N -0.015700 0.001183 -0.000000 0.269594 -0.237436 -0.235357 7 N 6.901261 -0.000111 0.000000 0.282763 0.177522 0.067165 8 N -0.000111 7.028151 0.000023 0.001734 0.005649 0.159819 9 N 0.000000 0.000023 6.990813 0.000000 0.000000 -0.000001 10 C 0.282763 0.001734 0.000000 5.273045 -0.313213 -0.036766 11 C 0.177522 0.005649 0.000000 -0.313213 6.609968 -1.167580 12 C 0.067165 0.159819 -0.000001 -0.036766 -1.167580 14.307526 13 C -0.000030 0.091632 -0.000011 -0.051721 0.322128 -2.348103 14 C 0.007218 -0.357071 0.000019 -0.020496 -0.055855 0.781574 15 C 0.001247 0.141145 -0.000000 0.002254 -0.010711 -0.313900 16 C 0.002936 0.441999 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-0.000463 0.000003 33 H -0.000006 0.000000 0.000003 -0.000133 -0.001581 0.000068 34 H -0.000912 0.000129 0.000986 -0.033388 -0.032542 -0.000250 35 H -0.000301 -0.000002 0.000002 -0.003045 -0.000793 -0.000359 36 H -0.039099 0.002390 -0.000190 -0.000296 0.000090 0.000001 37 H 0.587662 -0.008350 0.001136 -0.003312 0.000009 -0.000000 38 H -0.008350 0.519140 -0.001619 0.001594 -0.000002 0.000000 39 H 0.001136 -0.001619 0.517067 -0.010130 -0.000015 -0.000000 40 H -0.003312 0.001594 -0.010130 0.607676 0.001402 0.000006 41 H 0.000009 -0.000002 -0.000015 0.001402 0.552480 0.002583 42 H -0.000000 0.000000 -0.000000 0.000006 0.002583 0.529451 43 H 0.000000 -0.000000 -0.000000 0.000003 -0.000046 0.013605 44 H 0.000340 -0.000017 0.000014 0.000588 0.000109 -0.000406 45 H 0.000587 -0.000162 -0.000182 -0.002560 -0.004367 -0.000185 46 H 0.000446 -0.000048 0.000297 -0.007476 -0.001116 -0.000096 47 H -0.000518 0.000045 -0.000051 0.001861 -0.000090 0.000133 48 H 0.000028 -0.000001 -0.000011 0.000455 -0.002073 -0.000559 43 44 45 46 47 48 1 S 0.000853 -0.002093 -0.059005 -0.001558 0.010194 -0.000670 2 F -0.018392 -0.000682 -0.002216 -0.001752 0.000219 0.002595 3 F -0.000938 -0.000053 0.000032 0.000586 -0.000175 -0.001396 4 O 0.000027 0.009740 -0.021515 -0.019488 -0.001328 0.008641 5 N -0.001009 0.019749 -0.064961 -0.003335 -0.000558 0.001414 6 N 0.000112 -0.009063 0.020211 0.002095 0.000126 -0.001036 7 N 0.000016 -0.006340 0.005135 -0.000057 0.000071 0.000262 8 N -0.000139 0.010284 -0.026195 -0.008023 0.002936 0.006518 9 N 0.000000 -0.000000 -0.000004 0.000001 0.000000 -0.000000 10 C -0.000289 -0.000863 -0.025072 -0.001574 0.000302 0.001255 11 C 0.001867 0.048444 0.008287 0.004983 -0.001043 -0.008491 12 C -0.001166 0.314931 0.215280 -0.014964 -0.036023 0.019349 13 C 0.010629 -0.137650 0.037470 -0.034906 -0.024566 0.031258 14 C -0.004121 0.026492 0.015231 0.032949 -0.086297 -0.159803 15 C 0.003184 -0.000043 -0.065045 0.289555 0.546710 0.473344 16 C -0.002561 0.010409 0.081752 0.012943 -0.002637 -0.072811 17 C -0.000104 -0.006991 0.024168 -0.014735 0.005084 -0.006259 18 C -0.000333 -0.007633 -0.034370 -0.002212 -0.016579 -0.000326 19 C 0.000000 0.000090 0.001164 0.000121 -0.000097 0.000011 20 C -0.000013 -0.002725 0.008808 -0.002182 -0.000975 0.002773 21 C -0.000009 -0.002118 -0.002579 0.002641 -0.001823 0.000313 22 C -0.000000 -0.000498 -0.001682 0.000704 -0.000132 0.000106 23 C 0.000000 0.000113 0.004926 0.001181 -0.000700 -0.000013 24 C 0.000003 0.001564 0.002650 0.000106 0.000268 -0.001323 25 C 0.000016 0.004035 -0.007762 0.009575 -0.001611 -0.002145 26 C 0.038283 -0.043921 -0.006514 0.029148 0.012559 0.019838 27 C -0.003319 0.006633 0.012214 0.024333 -0.005312 0.013246 28 C -0.012129 -0.003149 0.006410 0.001235 -0.007547 -0.014714 29 C -0.043838 0.005976 -0.000354 -0.002432 0.002274 0.012975 30 C 0.286793 0.070637 -0.024549 -0.002207 0.004902 0.016323 31 C -0.012478 0.049742 -0.043115 -0.014207 0.012310 0.052824 32 H -0.000054 0.001989 -0.004185 -0.000155 0.000014 0.000055 33 H -0.000299 -0.030483 0.018924 0.000463 -0.000338 -0.001122 34 H -0.000015 -0.006474 0.035094 0.009799 0.002563 -0.000561 35 H -0.005088 -0.031828 0.037050 0.017587 -0.036768 -0.029111 36 H -0.000005 -0.000865 -0.002590 -0.000776 0.001580 -0.000440 37 H 0.000000 0.000340 0.000587 0.000446 -0.000518 0.000028 38 H -0.000000 -0.000017 -0.000162 -0.000048 0.000045 -0.000001 39 H -0.000000 0.000014 -0.000182 0.000297 -0.000051 -0.000011 40 H 0.000003 0.000588 -0.002560 -0.007476 0.001861 0.000455 41 H -0.000046 0.000109 -0.004367 -0.001116 -0.000090 -0.002073 42 H 0.013605 -0.000406 -0.000185 -0.000096 0.000133 -0.000559 43 H 0.544721 -0.001900 0.000393 0.000323 0.000126 -0.001376 44 H -0.001900 0.616178 -0.127906 -0.003118 0.001607 0.002545 45 H 0.000393 -0.127906 0.694421 0.007387 -0.006205 -0.004576 46 H 0.000323 -0.003118 0.007387 0.547757 -0.035525 -0.050630 47 H 0.000126 0.001607 -0.006205 -0.035525 0.469576 -0.000247 48 H -0.001376 0.002545 -0.004576 -0.050630 -0.000247 0.518970 Mulliken charges: 1 1 S -0.588273 2 F -0.253363 3 F -0.286419 4 O -0.362936 5 N 0.494606 6 N -0.185989 7 N -0.391771 8 N 0.057176 9 N -0.318240 10 C 0.178813 11 C 0.039624 12 C -0.848940 13 C -0.446093 14 C -0.295126 15 C -0.840432 16 C 0.938175 17 C 0.439559 18 C -0.396392 19 C -0.690644 20 C 0.613487 21 C -0.222658 22 C -0.308305 23 C 0.831158 24 C -0.497098 25 C 0.019194 26 C 0.211547 27 C -0.199335 28 C -0.015598 29 C -0.129136 30 C -0.235720 31 C 0.276349 32 H 0.112044 33 H 0.107515 34 H 0.422847 35 H 0.266604 36 H 0.154241 37 H 0.140839 38 H 0.188891 39 H 0.205651 40 H 0.101958 41 H 0.186850 42 H 0.199168 43 H 0.208667 44 H 0.224611 45 H 0.300262 46 H 0.226358 47 H 0.191685 48 H 0.174592 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.588273 2 F -0.253363 3 F -0.286419 4 O 0.059911 5 N 0.494606 6 N -0.185989 7 N -0.391771 8 N 0.057176 9 N -0.318240 10 C 0.290857 11 C 0.147139 12 C -0.324068 13 C -0.446093 14 C -0.028522 15 C -0.247796 16 C 0.938175 17 C 0.593800 18 C -0.396392 19 C -0.690644 20 C 0.613487 21 C -0.081819 22 C -0.119415 23 C 0.831158 24 C -0.291447 25 C 0.121152 26 C 0.211547 27 C -0.012485 28 C -0.015598 29 C 0.070032 30 C -0.027054 31 C 0.276349 Electronic spatial extent (au): = 99958.0919 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.1359 Y= 0.9101 Z= -3.0436 Tot= 12.5448 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.3048 YY= -194.9846 ZZ= -236.8198 XY= -99.9117 XZ= -89.6383 YZ= -3.7134 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3983 YY= 16.7184 ZZ= -25.1167 XY= -99.9117 XZ= -89.6383 YZ= -3.7134 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -306.3641 YYY= -5124.5600 ZZZ= -3985.2012 XYY= -1033.8283 XXY= -1697.9251 XXZ= -1217.4985 XZZ= -1003.6739 YZZ= -1561.6733 YYZ= -1183.9553 XYZ= -561.1609 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4107.4807 YYYY= -94343.8979 ZZZZ= -60307.2946 XXXY= -2261.6541 XXXZ= -2825.1330 YYYX= -12045.0357 YYYZ= -27084.8706 ZZZX= -12519.1471 ZZZY= -24117.9082 XXYY= -16340.3505 XXZZ= -10965.9067 YYZZ= -21732.4611 XXYZ= -8443.7912 YYXZ= -4949.6517 ZZXY= -5460.9441 N-N= 3.126886720893D+03 E-N=-1.046050898733D+04 KE= 1.789522479886D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM062X TD-FC\6-311++G(2d,3p)\C22 H17F2N5O1S1\JACOL\26-Feb-2024\0\\# M062X/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf(cpcm, solvent=water)\\gaussian input\\0,1\S,0,-2.962957 ,7.948338,6.665656\F,0,-2.010531,10.803484,2.889459\F,0,2.351588,9.527 647,-0.056469\O,0,1.107008,8.410743,4.44351\N,0,1.13375,11.171703,5.05 7069\N,0,2.183332,10.902719,5.859239\N,0,2.699751,12.558015,4.411449\N ,0,-0.483231,7.355959,6.49084\N,0,3.712834,4.223736,12.038449\C,0,3.09 5137,11.758162,5.4372\C,0,1.460172,12.154682,4.198902\C,0,-0.086824,10 .393307,5.138224\C,0,-0.044895,9.172981,4.183262\C,0,-1.330326,8.30838 9,4.366556\C,0,-1.303924,7.079804,3.447398\C,0,-1.463449,7.86128,5.799 188\C,0,-2.194609,7.256439,8.03632\C,0,-0.876037,7.013188,7.76989\C,0, 2.938074,4.697179,11.319812\C,0,0.107407,6.424092,8.696803\C,0,-0.1430 47,6.371278,10.074292\C,0,0.779559,5.802809,10.938208\C,0,1.975699,5.2 84872,10.427232\C,0,2.242331,5.33965,9.054883\C,0,1.310073,5.907211,8. 199054\C,0,0.061692,9.664239,2.744579\C,0,1.17594,9.352368,1.966553\C, 0,1.266821,9.841257,0.672424\C,0,0.287969,10.639846,0.103559\C,0,-0.82 8562,10.95699,0.870736\C,0,-0.919293,10.467346,2.162867\H,0,4.075996,1 1.811336,5.887876\H,0,0.771411,12.538897,3.458861\H,0,0.972243,7.97397 3,5.304238\H,0,-2.195427,8.928848,4.119153\H,0,-2.751088,7.052168,8.93 8961\H,0,-1.05714,6.791658,10.479504\H,0,0.584302,5.765064,12.003821\H ,0,3.17125,4.93692,8.667226\H,0,1.505683,5.947087,7.133791\H,0,1.96594 7,8.735303,2.374558\H,0,0.401512,11.001116,-0.911387\H,0,-1.627585,11. 577886,0.483156\H,0,-0.935376,11.03821,4.904203\H,0,-0.170934,10.05346 1,6.171984\H,0,-0.416189,6.479061,3.655987\H,0,-2.191962,6.465897,3.61 1666\H,0,-1.283453,7.38641,2.399219\\Version=ES64L-G16RevA.03\HF=-1795 .3332759\RMSD=4.812e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 2 days 6 hours 18 minutes 25.1 seconds. Elapsed time: 0 days 13 hours 35 minutes 50.0 seconds. File lengths (MBytes): RWF= 5058 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Mon Feb 26 01:32:35 2024.