Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_wB97XD_opt_diMethylformamide_UV.com Output=Isavuconazole_GALJUC_2113413_wB97XD_opt_diMethylformamide_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-116138.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= 116140. 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 3-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # wB97XD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=n,n -diMethylformamide) ---------------------------------------------------------------------- 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=148,74=-58/1,2,3,8; 4//1; 5/5=2,38=5,53=148/2; 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 -2.99292 7.92781 6.6773 F -2.00691 10.81247 2.83568 F 2.41211 9.46936 -0.00004 O 1.07297 8.39343 4.47129 N 1.11731 11.16974 5.08444 N 2.1519 10.90656 5.91465 N 2.69966 12.55094 4.46233 N -0.51143 7.3582 6.48623 N 3.78973 4.28162 11.97844 C 3.07161 11.75936 5.50307 C 1.46405 12.1454 4.22732 C -0.10483 10.39618 5.14537 C -0.06447 9.16906 4.19348 C -1.36522 8.31955 4.3722 C -1.37386 7.10437 3.43355 C -1.49942 7.85939 5.80039 C -2.20929 7.23571 8.04056 C -0.89099 7.0071 7.76533 C 2.99778 4.74401 11.26831 C 0.10963 6.42891 8.68136 C -0.10843 6.39836 10.06419 C 0.83279 5.84346 10.9163 C 2.01745 5.31599 10.38953 C 2.25119 5.34875 9.01044 C 1.30052 5.90248 8.16727 C 0.06251 9.65242 2.75141 C 1.18803 9.32544 1.99719 C 1.31333 9.79965 0.70163 C 0.35306 10.60029 0.10585 C -0.77547 10.93265 0.8469 C -0.89917 10.45783 2.14133 H 4.04272 11.81667 5.97409 H 0.79451 12.52484 3.46892 H 0.90456 7.94643 5.32043 H -2.21979 8.95719 4.1359 H -2.75781 7.0221 8.94578 H -1.01158 6.82551 10.48583 H 0.65821 5.82529 11.98586 H 3.16988 4.94022 8.60531 H 1.47532 5.92416 7.09811 H 1.9613 8.70537 2.4302 H 0.48558 10.95382 -0.90938 H -1.55876 11.55596 0.43258 H -0.94616 11.04522 4.90079 H -0.21021 10.06148 6.17767 H -0.49473 6.48239 3.61465 H -2.2705 6.50306 3.59995 H -1.36514 7.4268 2.38998 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992919 7.927806 6.677300 2 9 0 -2.006906 10.812471 2.835682 3 9 0 2.412109 9.469361 -0.000043 4 8 0 1.072968 8.393426 4.471286 5 7 0 1.117313 11.169737 5.084443 6 7 0 2.151895 10.906559 5.914654 7 7 0 2.699659 12.550937 4.462326 8 7 0 -0.511432 7.358199 6.486226 9 7 0 3.789729 4.281616 11.978439 10 6 0 3.071606 11.759362 5.503067 11 6 0 1.464050 12.145400 4.227322 12 6 0 -0.104831 10.396181 5.145366 13 6 0 -0.064470 9.169065 4.193481 14 6 0 -1.365224 8.319548 4.372200 15 6 0 -1.373861 7.104369 3.433545 16 6 0 -1.499423 7.859387 5.800389 17 6 0 -2.209290 7.235709 8.040563 18 6 0 -0.890988 7.007100 7.765327 19 6 0 2.997782 4.744011 11.268308 20 6 0 0.109633 6.428906 8.681362 21 6 0 -0.108425 6.398364 10.064192 22 6 0 0.832788 5.843464 10.916304 23 6 0 2.017446 5.315993 10.389529 24 6 0 2.251194 5.348754 9.010437 25 6 0 1.300516 5.902479 8.167271 26 6 0 0.062512 9.652423 2.751406 27 6 0 1.188025 9.325439 1.997193 28 6 0 1.313333 9.799654 0.701625 29 6 0 0.353062 10.600288 0.105851 30 6 0 -0.775467 10.932654 0.846901 31 6 0 -0.899168 10.457830 2.141333 32 1 0 4.042720 11.816673 5.974092 33 1 0 0.794512 12.524841 3.468920 34 1 0 0.904559 7.946434 5.320430 35 1 0 -2.219792 8.957186 4.135901 36 1 0 -2.757806 7.022101 8.945784 37 1 0 -1.011579 6.825505 10.485833 38 1 0 0.658211 5.825289 11.985859 39 1 0 3.169881 4.940221 8.605307 40 1 0 1.475316 5.924155 7.098115 41 1 0 1.961300 8.705371 2.430199 42 1 0 0.485583 10.953817 -0.909380 43 1 0 -1.558759 11.555964 0.432578 44 1 0 -0.946155 11.045223 4.900790 45 1 0 -0.210205 10.061478 6.177672 46 1 0 -0.494725 6.482390 3.614645 47 1 0 -2.270502 6.503064 3.599950 48 1 0 -1.365139 7.426802 2.389980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904237 0.000000 3 F 8.727980 5.419684 0.000000 4 O 4.649165 4.244126 4.789960 0.000000 5 N 5.471866 3.865916 5.515412 2.843560 0.000000 6 N 5.993639 5.175379 6.092363 3.092448 1.352358 7 N 7.660607 5.274466 5.430611 4.464426 2.190562 8 N 2.553182 5.243559 7.421306 2.764417 4.375572 9 N 9.348855 12.642905 13.126102 8.980263 10.105207 10 C 7.268983 5.814020 5.996938 4.048290 2.083786 11 C 6.607198 3.970000 5.092211 3.780182 1.344173 12 C 4.096431 3.020898 5.802518 2.419219 1.447666 13 C 4.035579 2.884001 4.879474 1.404477 2.488597 14 C 2.848919 2.997884 5.891250 2.441323 3.846278 15 C 3.717707 3.808964 5.631721 2.953904 5.045654 16 C 1.733258 4.215179 7.178935 2.944301 4.279989 17 C 1.718010 6.318621 9.539281 4.985305 5.939824 18 C 2.539609 6.326731 8.790572 4.077956 5.343029 19 C 8.191606 11.531795 12.233057 7.951267 9.114072 20 C 3.986075 7.607059 9.482223 4.744691 6.035621 21 C 4.704310 8.679858 10.820025 6.054466 7.004737 22 C 6.078624 9.902088 11.610685 6.935290 7.903211 23 C 6.760619 10.171887 11.195956 6.737079 7.951132 24 C 6.292516 9.279613 9.909291 5.591255 7.112170 25 C 4.975495 7.966988 8.981275 4.462835 6.105850 26 C 5.265226 2.373880 3.622788 2.358831 2.976224 27 C 6.429391 3.622418 2.346923 2.646322 3.596880 28 C 7.599757 4.074799 1.344894 4.030583 4.596155 29 C 7.843576 3.614754 2.351571 4.944242 5.068997 30 C 6.923854 2.342250 3.608210 4.795890 4.647105 31 C 5.599983 1.354612 4.065356 3.685073 3.637981 32 H 8.069573 6.888833 6.622617 4.774565 3.125381 33 H 6.765432 3.343822 4.897579 4.260383 2.133172 34 H 4.126957 4.781712 5.735804 0.974274 3.238925 35 H 2.848869 2.275516 6.230800 3.357466 4.114776 36 H 2.453895 7.229392 10.618141 6.047850 6.865085 37 H 4.432347 8.683973 11.343069 6.555798 7.251176 38 H 6.777324 10.756420 12.649793 7.952117 8.740906 39 H 7.114983 9.724763 9.753942 5.780294 7.444218 40 H 4.914959 7.361375 7.989363 3.627591 5.630202 41 H 6.571663 4.511202 2.587081 2.247772 3.718928 42 H 8.877749 4.500885 2.596537 5.987670 6.030889 43 H 7.363212 2.555098 4.506536 5.765310 5.380556 44 H 4.130801 2.333246 6.146498 3.360559 2.075363 45 H 3.541988 3.867948 6.737306 2.709370 2.045896 46 H 4.208332 4.652212 5.517033 2.616019 5.170125 47 H 3.467255 4.384584 6.609517 3.938462 5.954733 48 H 4.613219 3.474661 4.914454 3.348218 5.237582 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473350 6.432092 0.000000 9 N 9.129176 11.227728 7.624287 0.000000 10 C 1.320055 1.359440 5.759774 9.917804 0.000000 11 C 2.203394 1.321521 5.649997 11.283957 2.088250 12 C 2.438258 3.602038 3.345529 9.962248 3.475049 13 C 3.300545 4.376042 2.955620 9.967326 4.273128 14 C 4.630542 5.868224 2.474320 10.036598 5.726835 15 C 5.748348 6.878740 3.182307 10.375250 6.761217 16 C 4.757146 6.436874 1.302954 8.885037 6.016021 17 C 6.083960 8.071754 2.305144 7.760268 7.402039 18 C 5.281090 7.384896 1.379649 6.862047 6.588169 19 C 8.206956 10.361388 6.482042 1.159860 9.080672 20 C 5.645785 7.873231 2.463317 5.387456 6.876671 21 C 6.530814 8.781822 3.726330 4.831208 7.723779 22 C 7.238196 9.493642 4.871031 3.508703 8.325460 23 C 7.162193 9.377716 5.079528 2.595295 8.155107 24 C 6.362620 8.529823 4.247542 3.509261 7.353272 25 C 5.553373 7.738618 2.868482 4.832016 6.673666 26 C 3.993059 4.275883 4.420606 11.308221 4.589714 27 C 4.333069 4.331946 5.187447 11.481911 4.665084 28 C 5.394821 4.861515 6.538507 12.796398 5.475931 29 C 6.088661 5.318874 7.208861 13.881450 6.153363 30 C 5.852542 5.269406 6.681948 13.747307 6.096171 31 C 4.873222 4.766515 5.351275 12.525974 5.363048 32 H 2.099300 2.151370 6.393792 9.638116 1.080838 33 H 3.231554 2.148749 6.124036 12.220229 3.147836 34 H 3.266694 5.015992 1.926170 8.129218 4.389518 35 H 5.106434 6.101033 3.316516 10.930723 6.141679 36 H 6.955712 8.969579 3.347922 7.718644 8.262928 37 H 6.896249 9.101456 4.065804 5.634874 8.114389 38 H 8.056670 10.295892 5.827850 3.491330 9.113961 39 H 6.623677 8.678041 4.887657 3.492276 7.492278 40 H 5.165529 7.236065 2.525482 5.645530 6.256354 41 H 4.125892 4.411699 4.937675 10.680901 4.472377 42 H 7.024690 6.025624 8.283568 14.883935 6.961027 43 H 6.651604 5.946677 7.440751 14.657059 6.869608 44 H 3.262677 3.968801 4.036922 10.875113 4.124941 45 H 2.522470 4.196085 2.737455 9.113461 3.756086 46 H 5.645167 6.910131 3.002216 9.651580 6.643138 47 H 6.656292 7.875466 3.486570 10.576403 7.732311 48 H 6.074666 6.861047 4.184824 11.331523 6.938811 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346056 1.553553 0.000000 14 C 4.760559 2.549271 1.563835 0.000000 15 C 5.839162 3.921326 2.560269 1.535515 0.000000 16 C 5.443034 2.968041 2.521210 1.506480 2.487523 17 C 7.220755 4.774882 4.810214 3.917147 4.683995 18 C 6.668269 4.355239 4.256208 3.668887 4.359698 19 C 10.329975 8.891774 8.888851 8.909354 9.277180 20 C 7.372328 5.318697 5.261165 4.931390 5.495142 21 C 8.340872 6.338565 6.491838 6.137529 6.787139 22 C 9.211697 7.410134 7.553876 7.333999 7.902586 23 C 9.215196 7.603527 7.587592 7.528084 7.942604 24 C 8.348184 6.779834 6.569638 6.589183 6.879312 25 C 7.384037 5.594664 5.322103 5.229814 5.568213 26 C 3.218318 2.512414 1.526217 2.538101 3.003508 27 C 3.605807 3.567767 2.533156 3.629264 3.682325 28 C 4.237426 4.702538 3.806447 4.778965 4.684972 29 C 4.539624 5.064389 4.351029 5.133811 5.126135 30 C 4.232427 4.383418 3.849073 4.427626 4.658816 31 C 3.575478 3.107891 2.562996 3.125096 3.625030 32 H 3.131901 4.461700 5.200905 6.636400 7.615743 33 H 1.080477 2.854905 3.538936 4.812989 5.838203 34 H 4.374841 2.655330 1.924541 2.488025 3.075810 35 H 4.872757 2.750052 2.166477 1.092111 2.154492 36 H 8.144700 5.732876 5.869233 4.953819 5.683912 37 H 8.578985 6.487874 6.781075 6.303470 7.067091 38 H 10.039326 8.262423 8.510244 8.263378 8.882986 39 H 8.601815 7.243095 6.914359 7.064434 7.216388 40 H 6.851676 5.129241 4.619229 4.608382 4.789550 41 H 3.912890 3.807869 2.725421 3.871174 3.833172 42 H 5.363112 6.108968 5.433883 6.185463 6.093995 43 H 4.887217 5.066495 4.698359 5.102202 5.371842 44 H 2.733686 1.090366 2.190348 2.807905 4.226827 45 H 3.309037 1.090314 2.180517 2.761905 4.198669 46 H 6.023442 4.220531 2.781797 2.169518 1.092033 47 H 6.795324 4.715379 3.510900 2.171523 1.092348 48 H 5.800457 4.242374 2.824860 2.173981 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226560 1.365993 0.000000 19 C 7.734892 6.613660 5.702191 0.000000 20 C 3.596574 2.537510 1.474677 4.227596 0.000000 21 C 4.716935 3.034774 2.503546 3.719583 1.400250 22 C 5.972917 4.411629 3.775461 2.453549 2.420880 23 C 6.316441 5.202715 4.266763 1.435435 2.792161 24 C 5.538485 4.939349 3.764800 2.453791 2.421013 25 C 4.155873 3.756634 2.486853 3.720106 1.399863 26 C 3.866641 6.243138 5.748591 10.258944 6.749642 27 C 4.882211 7.240928 6.555026 10.498489 7.364166 28 C 6.137885 8.534793 7.909063 11.834343 8.745687 29 C 6.585742 8.991423 8.551388 12.879867 9.539343 30 C 5.874191 8.214136 7.955372 12.694189 9.079974 31 C 4.527792 6.848314 6.598251 11.451446 7.747379 32 H 6.812168 8.021419 7.119128 8.896245 7.199064 33 H 5.697749 7.609051 7.193434 11.235042 8.049785 34 H 2.452971 4.195272 3.175509 7.072082 3.772355 35 H 2.120051 4.267315 4.329121 9.790054 5.699091 36 H 3.489711 1.079779 2.208781 6.611400 2.940069 37 H 4.822892 2.753566 2.729225 4.584742 2.161139 38 H 6.859517 5.077126 4.648611 2.675375 3.403673 39 H 6.179927 5.875686 4.633380 2.675760 3.403981 40 H 3.778662 4.023022 2.686510 4.593599 2.150938 41 H 4.904128 7.143522 6.283571 9.740577 6.905650 42 H 7.650931 10.059232 9.629230 13.898522 10.611244 43 H 6.517791 8.773211 8.654900 13.585942 9.854577 44 H 3.356328 5.095692 4.951268 9.788013 6.059521 45 H 2.579463 3.930862 3.509037 8.030019 4.423386 46 H 2.771825 4.805827 4.202440 8.590583 5.102914 47 H 2.697426 4.501062 4.416727 9.468516 5.611710 48 H 3.440356 5.716485 5.412516 10.249739 6.538519 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407633 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414400 2.789164 2.407568 1.386120 0.000000 26 C 8.005933 9.042514 8.998184 7.904895 6.702710 27 C 8.678999 9.581278 9.337821 8.132032 7.056853 28 C 10.062198 10.964581 10.698340 9.472405 8.421639 29 C 10.818396 11.820466 11.681095 10.510622 9.378357 30 C 10.293842 11.396456 11.419676 10.343304 9.121413 31 C 8.937350 10.064401 10.147801 9.122063 7.867767 32 H 7.957323 8.390968 8.115212 7.366338 6.878038 33 H 9.046913 10.005288 10.067665 9.182949 8.135491 34 H 5.091752 5.978414 5.818376 4.709301 3.526902 35 H 6.793385 8.061475 8.385722 7.534693 6.162447 36 H 2.942636 4.261983 5.272403 5.281510 4.281310 37 H 1.084397 2.133401 3.385689 3.873406 3.401983 38 H 2.146846 1.083861 2.157585 3.408492 3.873000 39 H 3.873218 3.408601 2.157026 1.083981 2.147636 40 H 3.395692 3.872715 3.390748 2.142440 1.083568 41 H 8.239168 9.026518 8.651125 7.392594 6.419255 42 H 11.896398 12.887322 12.719945 11.529826 10.419488 43 H 11.021447 12.176234 12.282807 11.252771 9.998141 44 H 6.996843 8.149193 8.469549 7.717642 6.493477 45 H 5.341704 6.429161 6.724715 6.024351 4.851603 46 H 6.461652 7.448808 7.319190 6.159527 4.928041 47 H 6.817035 7.974617 8.117513 7.145036 5.828661 48 H 7.844141 8.946287 8.938131 7.824743 6.542658 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825213 2.428905 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390396 0.000000 31 C 1.394883 2.378962 2.720499 2.394068 1.384310 32 H 5.559833 5.492837 6.270313 7.037714 7.091157 33 H 3.049825 3.543587 3.918385 3.899874 3.445994 34 H 3.196768 3.609143 4.993484 5.876983 5.634932 35 H 2.758458 4.040161 4.998697 5.055756 4.099521 36 H 7.296787 8.316121 9.604953 10.031218 9.209452 37 H 8.304607 9.118385 10.487207 11.129028 10.480145 38 H 10.013837 10.597415 11.981598 12.807354 12.337625 39 H 8.131958 8.174660 9.461979 10.592997 10.567303 40 H 5.898294 6.137644 7.480696 8.486308 8.320382 41 H 2.146038 1.081634 2.145993 3.402901 3.867495 42 H 3.908193 3.404880 2.147696 1.083161 2.162225 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752663 3.992901 4.928460 4.987722 4.059042 45 H 3.461358 4.469139 5.690062 6.121650 5.430984 46 H 3.332387 3.678414 4.770639 5.476081 5.248245 47 H 4.010167 4.742999 5.666716 5.989913 5.425466 48 H 2.668746 3.205893 3.956663 4.270887 3.875539 31 32 33 34 35 31 C 0.000000 32 H 6.399903 0.000000 33 H 2.983886 4.162721 0.000000 34 H 4.434772 5.025344 4.939839 0.000000 35 H 2.823877 7.125635 4.717950 3.490888 0.000000 36 H 7.845975 8.835498 8.537866 5.235504 5.212388 37 H 9.101489 8.415076 9.218539 5.622229 6.806282 38 H 10.990931 9.137446 10.837012 6.999135 8.928243 39 H 9.422533 7.414225 9.463155 4.995940 8.072185 40 H 7.124751 6.525087 7.563307 2.752370 5.623861 41 H 3.367021 5.154773 4.126583 3.169562 4.522650 42 H 3.386796 7.796148 4.661873 6.930399 6.063040 43 H 2.135603 7.883712 3.961815 6.556504 4.572222 44 H 2.821673 5.161006 2.696190 3.633694 2.562636 45 H 4.113854 4.605380 3.796703 2.539877 3.070298 46 H 4.258914 7.389856 6.180177 2.647853 3.061402 47 H 4.432640 8.586487 6.758201 3.889008 2.512475 48 H 3.076700 7.833375 5.640763 3.742871 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.726900 2.457378 0.000000 39 H 6.291870 4.957346 4.303483 0.000000 40 H 4.747493 4.298106 4.956559 2.472105 0.000000 41 H 8.219258 8.790059 10.064967 7.332734 5.455344 42 H 11.095144 12.212098 13.878717 11.571433 9.507736 43 H 9.719481 11.124054 13.085637 11.529163 9.238629 44 H 5.985780 7.000215 8.945385 8.242345 6.075944 45 H 4.836375 5.447382 7.241166 6.598914 4.561320 46 H 5.816689 6.899137 8.475746 6.380778 4.040699 47 H 5.393033 7.007442 8.908435 7.556047 5.157853 48 H 6.714303 8.125848 9.936784 8.085776 5.700234 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518485 0.000000 44 H 4.475715 5.984672 4.538839 0.000000 45 H 4.538504 7.176817 6.087544 1.771949 0.000000 46 H 3.518041 6.435951 6.082670 4.762080 4.411341 47 H 4.911886 6.909361 6.005882 4.906861 4.853018 48 H 3.563924 5.172116 4.573717 4.424103 4.756259 46 47 48 46 H 0.000000 47 H 1.775958 0.000000 48 H 1.774638 1.771158 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): 0.2319094 0.0729731 0.0655472 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 3126.4758269163 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 1 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4333706737 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.30D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.89D-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= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2847 2398. Error on total polarization charges = 0.02018 SCF Done: E(RwB97XD) = -1795.39870122 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0034 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 0.14250804D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 37.2190, EpsInf= 2.0463) Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2847 2398. 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 7 New state 4 was old state 13 New state 5 was old state 16 New state 6 was old state 12 New state 7 was old state 10 New state 8 was old state 35 New state 9 was old state 2 New state 10 was old state 8 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 6 New state 6 was old state 5 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 140 NMult 120 NNew 20 Iteration 7 Dimension 154 NMult 140 NNew 14 Iteration 8 Dimension 164 NMult 154 NNew 10 Iteration 9 Dimension 170 NMult 164 NNew 6 Iteration 10 Dimension 174 NMult 170 NNew 4 Iteration 11 Dimension 176 NMult 174 NNew 2 Iteration 12 Dimension 178 NMult 176 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 -1.9165 1.0597 -1.4861 7.0046 0.7822 2 -0.0932 -0.1253 0.6338 0.4261 0.0513 3 -0.1739 0.6141 -1.1273 1.6782 0.2151 4 0.0752 0.2413 -0.4231 0.2429 0.0314 5 0.1099 0.1054 -0.2826 0.1031 0.0145 6 -0.1745 0.0429 0.5860 0.3756 0.0543 7 0.7187 -0.4739 0.2687 0.8133 0.1179 8 0.7169 -0.0620 -1.2502 2.0807 0.3070 9 -0.1960 0.1135 -0.1649 0.0785 0.0117 10 -0.1092 -0.2320 0.3775 0.2082 0.0321 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3211 -0.1769 0.2484 0.1961 0.7804 2 0.0171 0.0228 -0.1141 0.0138 0.0511 3 0.0327 -0.1187 0.2185 0.0629 0.2182 4 -0.0161 -0.0464 0.0819 0.0091 0.0313 5 -0.0234 -0.0226 0.0598 0.0046 0.0146 6 0.0388 -0.0067 -0.1264 0.0175 0.0539 7 -0.1568 0.1036 -0.0588 0.0388 0.1189 8 -0.1584 0.0155 0.2784 0.1028 0.3097 9 0.0434 -0.0258 0.0358 0.0038 0.0115 10 0.0255 0.0550 -0.0874 0.0113 0.0326 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.8742 5.1538 -3.8363 2 -1.8392 -0.0336 -0.3185 3 4.7190 0.9434 -0.3656 4 2.1003 1.0656 0.7349 5 0.6220 -0.0812 -0.4200 6 -1.0335 1.0863 -0.3647 7 -2.6616 -3.0721 1.7598 8 2.9875 -3.5852 2.0006 9 1.0196 0.9224 -0.5883 10 -1.5714 -0.0396 0.1220 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0678 -4.2919 8.3870 3.6143 5.8205 -0.0224 2 -0.0546 0.7042 -3.3915 0.2698 0.1367 -1.1832 3 0.8152 -3.7269 3.3691 0.2460 0.3707 2.5212 4 0.8222 -0.9734 2.5695 -0.9195 0.3586 -0.1565 5 -0.1293 -0.7163 1.6472 -0.4704 -0.2473 0.6957 6 -0.0036 -0.1688 -4.2911 0.5092 0.4577 -1.4894 7 -0.7234 2.4290 -1.5359 -1.4905 -2.9427 1.0242 8 -0.1132 0.0660 8.6773 -1.7757 -2.2851 3.8861 9 0.1223 -0.6310 -0.5143 0.7408 0.4576 0.7846 10 0.2474 1.8197 -2.1184 0.3779 0.4010 -0.7896 <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 1 132.6077 60.0979 -101.7933 30.3041 89.68 2 3.2761 30.2934 -17.3495 5.4067 88.92 3 -173.1311 190.0864 -154.5818 -45.8755 91.77 4 -87.4230 189.9522 -186.8529 -28.1079 95.63 5 -95.2016 -46.4062 15.2731 -42.1116 137.40 6 -36.6031 20.4740 12.0188 -1.3701 90.35 7 -47.5640 106.6077 -73.2932 -4.7498 90.29 8 67.7321 -59.7617 81.5838 29.8514 89.01 9 -10.3336 48.8888 -40.2000 -0.5483 90.32 10 -103.8154 -58.0118 -0.1523 -53.9932 108.42 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 7961.2995 -3862.1866 -4031.6765 22.4788 2 -121.2769 -2.9801 142.7314 6.1581 3 580.2167 -409.6709 -291.4941 -40.3161 4 -111.7538 -181.8611 219.8931 -24.5739 5 -48.3575 6.0527 -83.9566 -42.0871 6 -127.5088 -32.9819 151.1386 -3.1174 7 1352.7017 -1029.5955 -334.3922 -3.7620 8 -1514.6618 -157.1893 1768.6700 32.2730 9 141.3027 -74.0071 -68.5862 -0.4302 10 -121.3857 -6.4935 -32.5576 -53.4790 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.6153 -0.1875 -0.3691 1.1719 0.7813 2 -0.0016 -0.0029 -0.0723 0.0768 0.0512 3 -0.0057 -0.0729 -0.2464 0.3250 0.2166 4 -0.0012 -0.0112 -0.0346 0.0470 0.0314 5 -0.0026 -0.0024 -0.0169 0.0218 0.0146 6 -0.0068 -0.0003 -0.0741 0.0811 0.0541 7 -0.1127 -0.0491 -0.0158 0.1776 0.1184 8 -0.1135 -0.0010 -0.3480 0.4625 0.3083 9 -0.0085 -0.0029 -0.0059 0.0173 0.0116 10 -0.0028 -0.0128 -0.0330 0.0485 0.0324 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5578 eV 272.03 nm f=0.7822 =0.000 113 -> 114 0.67930 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.23120489 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 4.9167 eV 252.17 nm f=0.0513 =0.000 109 -> 114 0.50887 113 -> 115 -0.32999 113 -> 116 -0.17520 113 -> 117 0.18237 113 -> 118 -0.11917 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2304 eV 237.04 nm f=0.2151 =0.000 109 -> 114 0.14506 110 -> 121 0.17595 112 -> 115 -0.18522 112 -> 116 0.43933 113 -> 115 0.34208 113 -> 117 0.13237 113 -> 118 -0.10011 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.2746 eV 235.06 nm f=0.0314 =0.000 109 -> 114 0.18048 110 -> 121 -0.15775 112 -> 115 0.16880 112 -> 116 -0.32142 113 -> 115 0.40072 113 -> 116 0.12256 113 -> 117 0.19264 113 -> 118 -0.15102 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.7582 eV 215.32 nm f=0.0145 =0.000 103 -> 114 -0.10210 103 -> 115 0.12800 107 -> 114 0.32789 107 -> 115 -0.44175 107 -> 117 -0.19408 107 -> 118 0.15770 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.9032 eV 210.03 nm f=0.0543 =0.000 108 -> 114 0.14261 109 -> 114 0.13567 113 -> 117 -0.11841 113 -> 118 0.23327 113 -> 119 0.14857 113 -> 124 -0.26325 113 -> 125 0.23961 113 -> 128 -0.19027 113 -> 131 -0.21392 113 -> 136 -0.11141 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.9159 eV 209.58 nm f=0.1179 =0.000 104 -> 115 -0.18408 106 -> 114 0.10597 108 -> 114 0.45431 109 -> 114 -0.19284 110 -> 114 0.18205 111 -> 114 0.11416 112 -> 114 -0.10680 113 -> 117 0.20100 113 -> 118 -0.12514 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 6.0218 eV 205.89 nm f=0.3070 =0.000 108 -> 114 -0.22304 109 -> 114 -0.29207 113 -> 116 -0.18057 113 -> 117 0.36155 113 -> 118 -0.10485 113 -> 119 0.12858 113 -> 124 -0.13544 113 -> 125 0.13353 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0613 eV 204.55 nm f=0.0117 =0.000 110 -> 115 0.18266 110 -> 116 -0.38790 112 -> 120 0.15686 112 -> 121 0.40091 112 -> 123 0.12357 113 -> 117 -0.10301 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.2928 eV 197.03 nm f=0.0321 =0.000 102 -> 114 -0.11637 103 -> 114 -0.14763 107 -> 114 0.47585 107 -> 115 0.27285 107 -> 133 -0.14266 107 -> 135 0.10727 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.07112 -24.83854 -24.83188 -19.25769 -14.53211 Alpha occ. eigenvalues -- -14.46848 -14.45689 -14.44880 -14.43705 -10.38911 Alpha occ. eigenvalues -- -10.38577 -10.38157 -10.37567 -10.36042 -10.34648 Alpha occ. eigenvalues -- -10.34514 -10.34389 -10.34189 -10.33960 -10.33275 Alpha occ. eigenvalues -- -10.33030 -10.32548 -10.32339 -10.32001 -10.31960 Alpha occ. eigenvalues -- -10.31346 -10.31198 -10.31159 -10.30946 -10.30884 Alpha occ. eigenvalues -- -10.28304 -8.11087 -6.05896 -6.05531 -6.05248 Alpha occ. eigenvalues -- -1.35128 -1.34640 -1.19897 -1.15362 -1.09519 Alpha occ. eigenvalues -- -1.02892 -1.02018 -0.99346 -0.99263 -0.95823 Alpha occ. eigenvalues -- -0.93670 -0.92062 -0.91132 -0.88777 -0.87645 Alpha occ. eigenvalues -- -0.86836 -0.85059 -0.83925 -0.78194 -0.76647 Alpha occ. eigenvalues -- -0.75052 -0.74160 -0.73320 -0.73224 -0.71230 Alpha occ. eigenvalues -- -0.70034 -0.69362 -0.66561 -0.66363 -0.64929 Alpha occ. eigenvalues -- -0.64301 -0.63917 -0.62425 -0.61864 -0.60227 Alpha occ. eigenvalues -- -0.59105 -0.58588 -0.57886 -0.57432 -0.57035 Alpha occ. eigenvalues -- -0.56012 -0.55731 -0.54711 -0.54414 -0.54095 Alpha occ. eigenvalues -- -0.53207 -0.53115 -0.52915 -0.52287 -0.51949 Alpha occ. eigenvalues -- -0.51337 -0.50493 -0.50075 -0.49615 -0.48671 Alpha occ. eigenvalues -- -0.47917 -0.47661 -0.47160 -0.46512 -0.46191 Alpha occ. eigenvalues -- -0.45696 -0.45442 -0.45056 -0.44180 -0.43543 Alpha occ. eigenvalues -- -0.43292 -0.43147 -0.39619 -0.38735 -0.38387 Alpha occ. eigenvalues -- -0.38111 -0.37754 -0.37356 -0.35835 -0.35333 Alpha occ. eigenvalues -- -0.35070 -0.33176 -0.31362 Alpha virt. eigenvalues -- -0.01463 0.01992 0.02865 0.03566 0.03837 Alpha virt. eigenvalues -- 0.04405 0.04694 0.04714 0.05190 0.05299 Alpha virt. eigenvalues -- 0.05540 0.06028 0.06281 0.06909 0.06989 Alpha virt. eigenvalues -- 0.07149 0.07216 0.07677 0.08135 0.08420 Alpha virt. eigenvalues -- 0.08749 0.08835 0.09050 0.09553 0.09884 Alpha virt. eigenvalues -- 0.10030 0.10221 0.10427 0.10808 0.11368 Alpha virt. eigenvalues -- 0.11730 0.11810 0.12273 0.12693 0.12910 Alpha virt. eigenvalues -- 0.12981 0.13390 0.13629 0.14081 0.14330 Alpha virt. eigenvalues -- 0.14570 0.14738 0.15124 0.15265 0.15569 Alpha virt. eigenvalues -- 0.15645 0.15859 0.16190 0.16283 0.16776 Alpha virt. eigenvalues -- 0.16951 0.17056 0.17216 0.17430 0.17614 Alpha virt. eigenvalues -- 0.17811 0.17912 0.17973 0.18354 0.18468 Alpha virt. eigenvalues -- 0.18744 0.18883 0.19130 0.19529 0.19604 Alpha virt. eigenvalues -- 0.19783 0.19800 0.19959 0.20090 0.20470 Alpha virt. eigenvalues -- 0.20873 0.21115 0.21296 0.21437 0.21518 Alpha virt. eigenvalues -- 0.21912 0.22134 0.22399 0.22619 0.22841 Alpha virt. eigenvalues -- 0.23079 0.23400 0.23526 0.23663 0.23844 Alpha virt. eigenvalues -- 0.24070 0.24432 0.24556 0.24836 0.24891 Alpha virt. eigenvalues -- 0.25314 0.25519 0.25720 0.26109 0.26243 Alpha virt. eigenvalues -- 0.26405 0.26628 0.26952 0.27238 0.27439 Alpha virt. eigenvalues -- 0.27585 0.27716 0.28178 0.28475 0.28721 Alpha virt. eigenvalues -- 0.28958 0.29094 0.29312 0.29535 0.29873 Alpha virt. eigenvalues -- 0.30259 0.30470 0.30636 0.30940 0.30999 Alpha virt. eigenvalues -- 0.31203 0.31434 0.31538 0.31788 0.32136 Alpha virt. eigenvalues -- 0.32307 0.32480 0.32547 0.32812 0.32886 Alpha virt. eigenvalues -- 0.32998 0.33355 0.33482 0.33695 0.33923 Alpha virt. eigenvalues -- 0.34216 0.34350 0.34406 0.34652 0.35040 Alpha virt. eigenvalues -- 0.35260 0.35401 0.35540 0.35816 0.36123 Alpha virt. eigenvalues -- 0.36396 0.36445 0.36927 0.37226 0.37462 Alpha virt. eigenvalues -- 0.37770 0.37849 0.38416 0.38658 0.38741 Alpha virt. eigenvalues -- 0.39508 0.39627 0.39771 0.40019 0.40407 Alpha virt. eigenvalues -- 0.40543 0.40704 0.41154 0.41500 0.41746 Alpha virt. eigenvalues -- 0.42174 0.42282 0.42494 0.43036 0.43362 Alpha virt. eigenvalues -- 0.43797 0.44325 0.44494 0.44821 0.45154 Alpha virt. eigenvalues -- 0.45422 0.45607 0.46081 0.46800 0.47144 Alpha virt. eigenvalues -- 0.47303 0.47861 0.47911 0.48196 0.48478 Alpha virt. eigenvalues -- 0.48805 0.48845 0.48920 0.49449 0.49833 Alpha virt. eigenvalues -- 0.50227 0.50604 0.51071 0.51545 0.51993 Alpha virt. eigenvalues -- 0.52131 0.52298 0.52498 0.52992 0.53328 Alpha virt. eigenvalues -- 0.53572 0.54030 0.54225 0.54475 0.54926 Alpha virt. eigenvalues -- 0.54981 0.55148 0.55773 0.56292 0.56703 Alpha virt. eigenvalues -- 0.56770 0.57002 0.57130 0.57836 0.58253 Alpha virt. eigenvalues -- 0.58576 0.58940 0.59053 0.59390 0.59822 Alpha virt. eigenvalues -- 0.60376 0.60793 0.60886 0.61507 0.61836 Alpha virt. eigenvalues -- 0.62355 0.62467 0.63152 0.63308 0.63466 Alpha virt. eigenvalues -- 0.63739 0.64113 0.64997 0.65395 0.65413 Alpha virt. eigenvalues -- 0.65807 0.66444 0.66710 0.67069 0.67129 Alpha virt. eigenvalues -- 0.67430 0.67751 0.68031 0.68628 0.68987 Alpha virt. eigenvalues -- 0.69305 0.69664 0.69856 0.70508 0.70756 Alpha virt. eigenvalues -- 0.70855 0.71457 0.71618 0.72229 0.72379 Alpha virt. eigenvalues -- 0.72736 0.72959 0.73140 0.73703 0.73877 Alpha virt. eigenvalues -- 0.74394 0.74827 0.74948 0.75118 0.75476 Alpha virt. eigenvalues -- 0.75721 0.76017 0.76423 0.76837 0.77082 Alpha virt. eigenvalues -- 0.77503 0.78115 0.78450 0.78537 0.79237 Alpha virt. eigenvalues -- 0.79558 0.80011 0.80286 0.80549 0.80941 Alpha virt. eigenvalues -- 0.81276 0.81512 0.81575 0.81874 0.82217 Alpha virt. eigenvalues -- 0.82410 0.82847 0.83158 0.83669 0.83766 Alpha virt. eigenvalues -- 0.84078 0.84474 0.84744 0.85174 0.85303 Alpha virt. eigenvalues -- 0.85551 0.86095 0.86252 0.86961 0.87101 Alpha virt. eigenvalues -- 0.87191 0.87765 0.88277 0.88695 0.88948 Alpha virt. eigenvalues -- 0.89253 0.89406 0.89806 0.89963 0.90362 Alpha virt. eigenvalues -- 0.90668 0.90928 0.91158 0.91662 0.91879 Alpha virt. eigenvalues -- 0.92526 0.92596 0.93408 0.93494 0.94095 Alpha virt. eigenvalues -- 0.94596 0.94754 0.95012 0.95480 0.95868 Alpha virt. eigenvalues -- 0.96152 0.96551 0.96596 0.96663 0.97203 Alpha virt. eigenvalues -- 0.97361 0.97553 0.97977 0.98037 0.98545 Alpha virt. eigenvalues -- 0.98915 0.99349 0.99957 1.00241 1.00747 Alpha virt. eigenvalues -- 1.00858 1.01118 1.01442 1.02255 1.02312 Alpha virt. eigenvalues -- 1.02789 1.03042 1.03232 1.03555 1.03890 Alpha virt. eigenvalues -- 1.04296 1.04848 1.05476 1.05536 1.05783 Alpha virt. eigenvalues -- 1.06268 1.06769 1.07193 1.07581 1.07821 Alpha virt. eigenvalues -- 1.08024 1.08403 1.08811 1.09474 1.09999 Alpha virt. eigenvalues -- 1.10438 1.10660 1.11059 1.11273 1.11775 Alpha virt. eigenvalues -- 1.12491 1.12874 1.13275 1.13551 1.13721 Alpha virt. eigenvalues -- 1.14203 1.15130 1.15268 1.15674 1.16141 Alpha virt. eigenvalues -- 1.16611 1.17499 1.17892 1.18074 1.18707 Alpha virt. eigenvalues -- 1.18888 1.19548 1.19695 1.20119 1.20486 Alpha virt. eigenvalues -- 1.21225 1.22034 1.23162 1.23536 1.24148 Alpha virt. eigenvalues -- 1.24442 1.24890 1.25424 1.25841 1.26413 Alpha virt. eigenvalues -- 1.26656 1.27003 1.27787 1.28216 1.28571 Alpha virt. eigenvalues -- 1.29133 1.29342 1.30069 1.30579 1.30994 Alpha virt. eigenvalues -- 1.31594 1.32260 1.32677 1.33329 1.33481 Alpha virt. eigenvalues -- 1.34231 1.34928 1.35532 1.35884 1.36439 Alpha virt. eigenvalues -- 1.37596 1.37780 1.38363 1.38874 1.39031 Alpha virt. eigenvalues -- 1.40149 1.40664 1.41680 1.42026 1.42684 Alpha virt. eigenvalues -- 1.42970 1.43490 1.43806 1.44264 1.44779 Alpha virt. eigenvalues -- 1.45113 1.46956 1.47471 1.47813 1.48191 Alpha virt. eigenvalues -- 1.48649 1.49573 1.49906 1.50412 1.50421 Alpha virt. eigenvalues -- 1.51031 1.51889 1.51968 1.52147 1.52403 Alpha virt. eigenvalues -- 1.53340 1.53915 1.54630 1.54899 1.55566 Alpha virt. eigenvalues -- 1.56105 1.56634 1.57413 1.57538 1.58285 Alpha virt. eigenvalues -- 1.58763 1.59739 1.60296 1.60411 1.60961 Alpha virt. eigenvalues -- 1.61532 1.61629 1.62706 1.64227 1.64968 Alpha virt. eigenvalues -- 1.65694 1.66035 1.66157 1.66468 1.67965 Alpha virt. eigenvalues -- 1.68593 1.69020 1.70046 1.70950 1.71989 Alpha virt. eigenvalues -- 1.73045 1.73626 1.75231 1.75678 1.75878 Alpha virt. eigenvalues -- 1.76645 1.77159 1.77770 1.79114 1.79929 Alpha virt. eigenvalues -- 1.80323 1.81266 1.81444 1.82106 1.82673 Alpha virt. eigenvalues -- 1.84249 1.85482 1.85840 1.86214 1.87478 Alpha virt. eigenvalues -- 1.87899 1.88328 1.88943 1.89854 1.90430 Alpha virt. eigenvalues -- 1.92050 1.92902 1.93377 1.94747 1.95474 Alpha virt. eigenvalues -- 1.96122 1.96432 1.97273 1.97452 1.98701 Alpha virt. eigenvalues -- 1.98852 1.99631 2.01499 2.02780 2.04077 Alpha virt. eigenvalues -- 2.04825 2.05367 2.06839 2.07889 2.08302 Alpha virt. eigenvalues -- 2.08559 2.09932 2.10402 2.10869 2.12665 Alpha virt. eigenvalues -- 2.13085 2.13145 2.14568 2.14993 2.15770 Alpha virt. eigenvalues -- 2.17112 2.17606 2.18590 2.18792 2.19385 Alpha virt. eigenvalues -- 2.20040 2.21266 2.23158 2.23925 2.24931 Alpha virt. eigenvalues -- 2.25435 2.26265 2.27341 2.27745 2.28729 Alpha virt. eigenvalues -- 2.30341 2.31993 2.33711 2.34337 2.35734 Alpha virt. eigenvalues -- 2.36208 2.37787 2.38777 2.39496 2.39995 Alpha virt. eigenvalues -- 2.41531 2.43028 2.44548 2.45361 2.45802 Alpha virt. eigenvalues -- 2.46664 2.47690 2.48765 2.49967 2.50330 Alpha virt. eigenvalues -- 2.51269 2.53763 2.54053 2.54627 2.56268 Alpha virt. eigenvalues -- 2.56621 2.57891 2.59017 2.60044 2.61486 Alpha virt. eigenvalues -- 2.62156 2.62837 2.63370 2.64304 2.64655 Alpha virt. eigenvalues -- 2.65964 2.67539 2.69007 2.69802 2.70889 Alpha virt. eigenvalues -- 2.72794 2.73891 2.75132 2.76404 2.76752 Alpha virt. eigenvalues -- 2.77632 2.78972 2.80133 2.83179 2.84346 Alpha virt. eigenvalues -- 2.86221 2.87818 2.88539 2.92292 2.92458 Alpha virt. eigenvalues -- 2.92681 2.94448 2.97614 2.97704 2.98378 Alpha virt. eigenvalues -- 2.98685 2.98848 3.00217 3.00685 3.01094 Alpha virt. eigenvalues -- 3.01963 3.02861 3.03346 3.04104 3.04910 Alpha virt. eigenvalues -- 3.05610 3.05812 3.06995 3.07361 3.07785 Alpha virt. eigenvalues -- 3.10685 3.11254 3.12752 3.12983 3.13796 Alpha virt. eigenvalues -- 3.16257 3.16682 3.18193 3.19022 3.20050 Alpha virt. eigenvalues -- 3.20230 3.21313 3.22916 3.22969 3.23456 Alpha virt. eigenvalues -- 3.24139 3.24959 3.26443 3.27155 3.27800 Alpha virt. eigenvalues -- 3.28300 3.28712 3.30662 3.31627 3.32127 Alpha virt. eigenvalues -- 3.33427 3.34665 3.35406 3.36313 3.36826 Alpha virt. eigenvalues -- 3.38169 3.38531 3.38869 3.39959 3.40336 Alpha virt. eigenvalues -- 3.41917 3.42354 3.42926 3.43965 3.44802 Alpha virt. eigenvalues -- 3.45253 3.45615 3.46117 3.46982 3.48563 Alpha virt. eigenvalues -- 3.48920 3.49242 3.49642 3.50218 3.50604 Alpha virt. eigenvalues -- 3.51395 3.52042 3.52369 3.53149 3.53298 Alpha virt. eigenvalues -- 3.53857 3.54593 3.55184 3.55997 3.56890 Alpha virt. eigenvalues -- 3.57025 3.57134 3.57966 3.58226 3.58898 Alpha virt. eigenvalues -- 3.59635 3.61150 3.61457 3.61519 3.62612 Alpha virt. eigenvalues -- 3.63023 3.64186 3.64868 3.65267 3.66233 Alpha virt. eigenvalues -- 3.66693 3.67081 3.68170 3.68373 3.68803 Alpha virt. eigenvalues -- 3.69460 3.69850 3.70069 3.70885 3.71117 Alpha virt. eigenvalues -- 3.72102 3.72382 3.72990 3.73629 3.74452 Alpha virt. eigenvalues -- 3.74578 3.75244 3.75844 3.76853 3.76925 Alpha virt. eigenvalues -- 3.77683 3.78698 3.78769 3.79058 3.80052 Alpha virt. eigenvalues -- 3.80769 3.81014 3.81320 3.81893 3.83314 Alpha virt. eigenvalues -- 3.83350 3.84602 3.86027 3.86525 3.86987 Alpha virt. eigenvalues -- 3.87241 3.87588 3.88026 3.89511 3.90386 Alpha virt. eigenvalues -- 3.91071 3.92139 3.93007 3.93826 3.94269 Alpha virt. eigenvalues -- 3.95143 3.96473 3.96885 3.97417 3.97561 Alpha virt. eigenvalues -- 3.98995 3.99166 4.00395 4.01608 4.01921 Alpha virt. eigenvalues -- 4.02833 4.04496 4.06484 4.07302 4.07542 Alpha virt. eigenvalues -- 4.10153 4.10398 4.11697 4.11964 4.13296 Alpha virt. eigenvalues -- 4.14204 4.15220 4.16279 4.16522 4.17133 Alpha virt. eigenvalues -- 4.17354 4.17980 4.18912 4.20397 4.21564 Alpha virt. eigenvalues -- 4.22543 4.22803 4.25114 4.25985 4.26454 Alpha virt. eigenvalues -- 4.28009 4.29383 4.29693 4.31606 4.33059 Alpha virt. eigenvalues -- 4.34859 4.35213 4.39821 4.41558 4.42774 Alpha virt. eigenvalues -- 4.46279 4.49764 4.51565 4.53960 4.60910 Alpha virt. eigenvalues -- 4.61472 4.62288 4.64323 4.66561 4.69247 Alpha virt. eigenvalues -- 4.74350 4.78041 4.79276 4.84776 4.88581 Alpha virt. eigenvalues -- 4.90100 4.92075 4.92211 4.94244 4.95586 Alpha virt. eigenvalues -- 4.99703 5.05710 5.08615 5.11504 5.13217 Alpha virt. eigenvalues -- 5.15305 5.16020 5.17776 5.19636 5.20264 Alpha virt. eigenvalues -- 5.21141 5.22576 5.24077 5.27223 5.28073 Alpha virt. eigenvalues -- 5.31048 5.32703 5.36327 5.38959 5.39882 Alpha virt. eigenvalues -- 5.42061 5.44835 5.47302 5.51017 5.56877 Alpha virt. eigenvalues -- 5.63182 5.63909 5.70551 5.73669 5.80395 Alpha virt. eigenvalues -- 5.84435 5.90177 6.05403 6.07709 6.47604 Alpha virt. eigenvalues -- 6.55446 6.62383 6.74171 6.89298 6.96090 Alpha virt. eigenvalues -- 7.10127 7.23235 7.27676 7.39458 7.62522 Alpha virt. eigenvalues -- 8.27855 8.35662 8.36523 8.37114 8.39357 Alpha virt. eigenvalues -- 8.40202 8.44914 8.45474 8.46869 8.47430 Alpha virt. eigenvalues -- 8.50027 8.51125 8.52224 8.53064 8.53449 Alpha virt. eigenvalues -- 8.56454 8.58808 8.59000 8.59998 8.61026 Alpha virt. eigenvalues -- 8.61879 8.62445 8.63574 8.64948 8.65322 Alpha virt. eigenvalues -- 8.66744 8.68090 8.68656 8.69611 8.72311 Alpha virt. eigenvalues -- 8.75898 8.76885 8.77355 8.79268 8.80061 Alpha virt. eigenvalues -- 8.81504 8.81645 8.84788 8.86048 8.87021 Alpha virt. eigenvalues -- 8.87433 8.88776 8.89874 8.92108 8.94618 Alpha virt. eigenvalues -- 8.95292 8.97348 8.98719 9.01134 9.01990 Alpha virt. eigenvalues -- 9.05511 9.08687 9.18274 9.25440 9.29580 Alpha virt. eigenvalues -- 9.32164 9.35813 9.38886 9.61327 9.69207 Alpha virt. eigenvalues -- 9.86598 9.91453 17.48942 17.88073 17.99663 Alpha virt. eigenvalues -- 23.84115 23.87587 23.99828 24.05097 24.12127 Alpha virt. eigenvalues -- 24.14549 24.16073 24.16477 24.17616 24.19765 Alpha virt. eigenvalues -- 24.20817 24.21374 24.22747 24.24438 24.28077 Alpha virt. eigenvalues -- 24.29773 24.31803 24.32708 24.33997 24.37833 Alpha virt. eigenvalues -- 24.39271 24.43228 35.75010 35.76337 35.86882 Alpha virt. eigenvalues -- 35.88896 36.00981 50.32448 67.01620 67.05790 Alpha virt. eigenvalues -- 189.58536 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.760655 -0.006972 0.000006 0.017724 -0.016461 -0.002056 2 F -0.006972 9.253034 0.000175 -0.003547 -0.000899 -0.001624 3 F 0.000006 0.000175 9.325566 0.002920 0.000794 0.000122 4 O 0.017724 -0.003547 0.002920 8.537838 0.058727 -0.043402 5 N -0.016461 -0.000899 0.000794 0.058727 6.655938 -0.180474 6 N -0.002056 -0.001624 0.000122 -0.043402 -0.180474 7.380928 7 N 0.000231 -0.000284 0.001174 -0.004966 0.024283 -0.017058 8 N -0.209816 0.000030 -0.000024 0.032662 -0.005806 0.000991 9 N 0.000041 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.004904 -0.002097 0.001241 0.014573 -0.010730 0.331672 11 C -0.009331 -0.007783 -0.014310 -0.032584 0.301566 -0.188531 12 C 0.185448 -0.064695 -0.000268 -0.000940 -0.401527 -0.093441 13 C 0.151003 -0.111522 -0.037282 0.072786 -0.131914 0.009855 14 C 0.184096 -0.024906 0.003545 -0.023408 -0.011542 -0.050619 15 C -0.151515 -0.029713 -0.003328 0.083979 -0.006662 -0.000037 16 C -1.499047 0.026634 0.000122 0.056910 0.008689 -0.007420 17 C -3.161102 -0.001988 -0.000003 -0.054887 0.012405 0.018555 18 C 2.746284 0.005319 0.000014 -0.024583 0.000162 -0.019166 19 C -0.014241 -0.000000 -0.000000 -0.000255 -0.000147 0.000188 20 C 0.279369 -0.000041 -0.000001 0.000849 -0.001345 0.000883 21 C -0.209229 -0.000017 -0.000000 -0.001696 0.000242 0.002273 22 C -0.036702 -0.000002 -0.000000 0.001786 -0.000600 0.000799 23 C -0.031026 -0.000001 0.000000 0.000753 -0.000641 0.000401 24 C -0.056715 -0.000001 0.000001 -0.001555 0.001768 -0.001207 25 C 0.314255 0.000096 -0.000002 0.030622 -0.001594 -0.008792 26 C -0.049556 0.019829 -0.070163 -0.091140 0.034372 0.130955 27 C 0.046056 0.019922 -0.036195 -0.070719 0.157641 0.047578 28 C 0.019021 0.000586 0.317374 0.069274 0.049466 -0.009829 29 C -0.005622 0.079408 -0.187732 0.031396 0.026476 0.016262 30 C -0.022400 -0.009298 0.033317 -0.010672 0.047774 -0.015558 31 C -0.097449 0.165679 0.014508 -0.050065 0.110960 -0.002317 32 H 0.000334 -0.000046 -0.000039 0.001163 0.011287 -0.042600 33 H -0.000106 0.002436 -0.001727 -0.002070 -0.075588 0.005161 34 H 0.007326 -0.001469 0.000579 0.018791 -0.072207 0.102804 35 H -0.147336 0.018347 0.000174 -0.014680 -0.003650 -0.008897 36 H -0.183053 -0.000041 -0.000000 -0.000099 -0.000705 0.000516 37 H 0.011484 0.000004 0.000000 -0.000321 0.000303 -0.000199 38 H 0.000384 -0.000000 -0.000000 0.000036 -0.000001 0.000015 39 H 0.000068 0.000000 -0.000000 -0.000277 -0.000073 0.000362 40 H 0.000447 0.000048 -0.000010 0.004207 0.003605 -0.006932 41 H -0.000662 -0.001483 -0.024561 -0.005342 0.009839 -0.013905 42 H 0.000025 -0.001226 -0.015157 -0.000387 0.000112 -0.000113 43 H 0.000917 -0.025618 -0.001202 0.000123 -0.001293 0.000104 44 H -0.008250 0.003843 -0.000091 0.008142 0.026987 -0.012173 45 H -0.075083 -0.002255 0.000033 -0.008781 -0.075915 0.022607 46 H -0.003875 -0.001605 0.000601 -0.012625 -0.002484 0.001580 47 H -0.001534 0.000586 -0.000190 -0.000105 -0.000355 0.000282 48 H 0.002349 0.002425 -0.001095 0.003128 0.001478 -0.001364 7 8 9 10 11 12 1 S 0.000231 -0.209816 0.000041 0.004904 -0.009331 0.185448 2 F -0.000284 0.000030 0.000000 -0.002097 -0.007783 -0.064695 3 F 0.001174 -0.000024 0.000000 0.001241 -0.014310 -0.000268 4 O -0.004966 0.032662 0.000000 0.014573 -0.032584 -0.000940 5 N 0.024283 -0.005806 0.000000 -0.010730 0.301566 -0.401527 6 N -0.017058 0.000991 0.000000 0.331672 -0.188531 -0.093441 7 N 6.952600 -0.000203 0.000000 0.311717 0.163675 0.066236 8 N -0.000203 7.130936 0.000028 0.001091 0.004287 0.160937 9 N 0.000000 0.000028 6.863239 0.000000 -0.000000 -0.000001 10 C 0.311717 0.001091 0.000000 5.003330 -0.306921 -0.003011 11 C 0.163675 0.004287 -0.000000 -0.306921 6.308535 -1.176010 12 C 0.066236 0.160937 -0.000001 -0.003011 -1.176010 12.595986 13 C 0.009185 -0.010730 -0.000009 -0.060992 0.342784 -2.016176 14 C 0.009538 -0.233066 0.000022 -0.026961 -0.051126 0.853960 15 C 0.000822 0.103700 -0.000000 0.001272 -0.014774 -0.194215 16 C 0.004169 0.424706 -0.000143 -0.015103 0.017379 0.223637 17 C -0.000395 0.109971 -0.000118 -0.003080 0.007954 -0.110249 18 C 0.001052 -0.208961 -0.003531 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-0.033321 -0.034393 -0.000222 35 H -0.000162 -0.000003 0.000025 -0.002671 -0.001444 -0.000433 36 H -0.032581 0.001840 -0.000266 -0.000278 0.000077 0.000000 37 H 0.672879 -0.014941 0.001731 -0.002833 0.000012 0.000000 38 H -0.014941 0.617220 -0.000961 0.001951 -0.000002 0.000000 39 H 0.001731 -0.000961 0.614455 -0.015970 -0.000033 -0.000000 40 H -0.002833 0.001951 -0.015970 0.682883 0.001558 0.000007 41 H 0.000012 -0.000002 -0.000033 0.001558 0.650479 0.002437 42 H 0.000000 0.000000 -0.000000 0.000007 0.002437 0.636904 43 H -0.000000 0.000000 -0.000000 0.000002 0.001041 0.003279 44 H 0.000229 -0.000012 -0.000003 0.000758 0.001210 -0.000139 45 H 0.000596 -0.000159 -0.000021 -0.003612 -0.005324 -0.000260 46 H 0.000399 -0.000040 0.000298 -0.007657 -0.002064 -0.000105 47 H -0.000438 0.000035 -0.000053 0.002029 0.000001 0.000107 48 H 0.000013 -0.000000 -0.000016 0.000748 -0.001031 -0.000655 43 44 45 46 47 48 1 S 0.000917 -0.008250 -0.075083 -0.003875 -0.001534 0.002349 2 F -0.025618 0.003843 -0.002255 -0.001605 0.000586 0.002425 3 F -0.001202 -0.000091 0.000033 0.000601 -0.000190 -0.001095 4 O 0.000123 0.008142 -0.008781 -0.012625 -0.000105 0.003128 5 N -0.001293 0.026987 -0.075915 -0.002484 -0.000355 0.001478 6 N 0.000104 -0.012173 0.022607 0.001580 0.000282 -0.001364 7 N 0.000090 -0.006557 0.004816 0.000013 0.000058 0.000188 8 N -0.000108 0.013727 -0.026500 -0.011604 0.007623 0.004389 9 N -0.000000 -0.000000 -0.000006 0.000001 0.000000 -0.000000 10 C -0.000139 0.003660 -0.029493 -0.001422 0.000297 0.001095 11 C 0.000891 0.048369 0.014957 0.004554 -0.001051 -0.008561 12 C 0.002431 0.373256 0.255138 -0.017003 -0.026349 0.013697 13 C 0.005103 -0.135381 -0.044553 -0.010358 -0.012823 0.014737 14 C -0.003688 0.025847 0.056854 0.014588 -0.083333 -0.137149 15 C 0.004057 0.005408 -0.062590 0.325137 0.532694 0.486840 16 C -0.002972 -0.002625 0.174100 0.018781 0.009294 -0.072367 17 C -0.000025 -0.005285 0.060339 -0.009234 0.010199 -0.007433 18 C -0.000475 0.000797 -0.073511 -0.007749 -0.029118 -0.000176 19 C 0.000000 0.000082 0.001427 0.000071 -0.000035 -0.000001 20 C -0.000014 -0.001262 0.005150 -0.000597 -0.002667 0.002310 21 C -0.000012 -0.000623 0.001383 0.002430 -0.002327 0.000149 22 C -0.000001 -0.000120 -0.000912 0.000646 -0.000266 0.000075 23 C 0.000001 0.000100 0.003824 0.000704 -0.000249 -0.000073 24 C 0.000005 0.000775 0.003897 -0.001105 0.001648 -0.001209 25 C 0.000017 0.001736 -0.016337 0.005498 0.001458 -0.001774 26 C 0.007154 -0.011522 -0.053369 0.035145 0.011467 0.019136 27 C 0.007851 -0.003642 0.005921 0.014532 -0.006394 0.025038 28 C -0.018012 -0.006011 0.004503 -0.005565 -0.007820 -0.005373 29 C -0.083904 0.008713 -0.001351 -0.002829 0.002664 0.010860 30 C 0.387787 0.039222 -0.012282 0.001174 0.003914 0.014153 31 C -0.030147 0.025187 -0.026458 -0.006101 0.014668 0.051260 32 H -0.000044 0.001652 -0.004406 -0.000131 0.000012 0.000041 33 H -0.000752 -0.021655 0.017790 0.000227 -0.000266 -0.000776 34 H 0.000055 -0.008388 0.026847 0.009369 -0.000102 -0.002624 35 H -0.005798 -0.026532 0.027748 0.008238 -0.035157 -0.018529 36 H -0.000002 -0.000693 -0.001902 -0.000724 0.001460 -0.000355 37 H -0.000000 0.000229 0.000596 0.000399 -0.000438 0.000013 38 H 0.000000 -0.000012 -0.000159 -0.000040 0.000035 -0.000000 39 H -0.000000 -0.000003 -0.000021 0.000298 -0.000053 -0.000016 40 H 0.000002 0.000758 -0.003612 -0.007657 0.002029 0.000748 41 H 0.001041 0.001210 -0.005324 -0.002064 0.000001 -0.001031 42 H 0.003279 -0.000139 -0.000260 -0.000105 0.000107 -0.000655 43 H 0.659952 -0.002525 0.000553 0.000301 0.000154 -0.001472 44 H -0.002525 0.700180 -0.103368 -0.003107 0.001388 0.002611 45 H 0.000553 -0.103368 0.785323 0.007920 -0.004935 -0.005272 46 H 0.000301 -0.003107 0.007920 0.635391 -0.027066 -0.040700 47 H 0.000154 0.001388 -0.004935 -0.027066 0.575444 -0.005503 48 H -0.001472 0.002611 -0.005272 -0.040700 -0.005503 0.602017 Mulliken charges: 1 1 S -0.733286 2 F -0.299269 3 F -0.308886 4 O -0.589287 5 N 0.457738 6 N -0.347181 7 N -0.458155 8 N -0.141625 9 N -0.272236 10 C 0.311609 11 C 0.201027 12 C -0.493569 13 C -0.146121 14 C -0.109129 15 C -0.441984 16 C 1.156132 17 C 0.736577 18 C -0.389815 19 C -0.842867 20 C 0.594044 21 C -0.122262 22 C -0.291254 23 C 1.077744 24 C -0.420044 25 C 0.008694 26 C 0.333410 27 C -0.225437 28 C -0.025629 29 C 0.093018 30 C -0.220426 31 C 0.235385 32 H 0.029435 33 H 0.038465 34 H 0.555178 35 H 0.111376 36 H 0.042381 37 H 0.039194 38 H 0.078060 39 H 0.090337 40 H 0.005507 41 H 0.058036 42 H 0.092178 43 H 0.096334 44 H 0.066085 45 H 0.156930 46 H 0.088156 47 H 0.070655 48 H 0.054775 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.733286 2 F -0.299269 3 F -0.308886 4 O -0.034108 5 N 0.457738 6 N -0.347181 7 N -0.458155 8 N -0.141625 9 N -0.272236 10 C 0.341044 11 C 0.239492 12 C -0.270555 13 C -0.146121 14 C 0.002246 15 C -0.228398 16 C 1.156132 17 C 0.778958 18 C -0.389815 19 C -0.842867 20 C 0.594044 21 C -0.083068 22 C -0.213194 23 C 1.077744 24 C -0.329707 25 C 0.014201 26 C 0.333410 27 C -0.167400 28 C -0.025629 29 C 0.185196 30 C -0.124092 31 C 0.235385 Electronic spatial extent (au): = 99862.5008 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.2992 Y= 0.8404 Z= -3.0528 Tot= 12.7002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.9155 YY= -194.4845 ZZ= -235.0778 XY= -100.5569 XZ= -91.7554 YZ= -4.4837 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2438 YY= 16.6747 ZZ= -23.9185 XY= -100.5569 XZ= -91.7554 YZ= -4.4837 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -316.2340 YYY= -5101.3962 ZZZ= -3953.4013 XYY= -1034.7903 XXY= -1699.4359 XXZ= -1228.2743 XZZ= -1023.4018 YZZ= -1554.0864 YYZ= -1183.7855 XYZ= -574.2083 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4206.7692 YYYY= -93815.3741 ZZZZ= -59668.5177 XXXY= -2318.2331 XXXZ= -2929.6630 YYYX= -12030.2882 YYYZ= -27048.2999 ZZZX= -12720.2519 ZZZY= -24024.4729 XXYY= -16333.4564 XXZZ= -11092.6271 YYZZ= -21570.0725 XXYZ= -8510.7654 YYXZ= -5043.0149 ZZXY= -5570.8040 N-N= 3.126433370674D+03 E-N=-1.046094392924D+04 KE= 1.789334492866D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RwB97XD TD-FC\6-311++G(2d,3p)\C2 2H17F2N5O1S1\JACOL\03-Mar-2024\0\\# wB97XD/6-311++G(2d,3p) TD=(NStates =10) nosymm scrf(cpcm, solvent=n,n-diMethylformamide)\\gaussian input\ \0,1\S,0,-2.992919,7.927806,6.6773\F,0,-2.006906,10.812471,2.835682\F, 0,2.412109,9.469361,-0.000043\O,0,1.072968,8.393426,4.471286\N,0,1.117 313,11.169737,5.084443\N,0,2.151895,10.906559,5.914654\N,0,2.699659,12 .550937,4.462326\N,0,-0.511432,7.358199,6.486226\N,0,3.789729,4.281616 ,11.978439\C,0,3.071606,11.759362,5.503067\C,0,1.46405,12.1454,4.22732 2\C,0,-0.104831,10.396181,5.145366\C,0,-0.06447,9.169065,4.193481\C,0, -1.365224,8.319548,4.3722\C,0,-1.373861,7.104369,3.433545\C,0,-1.49942 3,7.859387,5.800389\C,0,-2.20929,7.235709,8.040563\C,0,-0.890988,7.007 1,7.765327\C,0,2.997782,4.744011,11.268308\C,0,0.109633,6.428906,8.681 362\C,0,-0.108425,6.398364,10.064192\C,0,0.832788,5.843464,10.916304\C ,0,2.017446,5.315993,10.389529\C,0,2.251194,5.348754,9.010437\C,0,1.30 0516,5.902479,8.167271\C,0,0.062512,9.652423,2.751406\C,0,1.188025,9.3 25439,1.997193\C,0,1.313333,9.799654,0.701625\C,0,0.353062,10.600288,0 .105851\C,0,-0.775467,10.932654,0.846901\C,0,-0.899168,10.45783,2.1413 33\H,0,4.04272,11.816673,5.974092\H,0,0.794512,12.524841,3.46892\H,0,0 .904559,7.946434,5.32043\H,0,-2.219792,8.957186,4.135901\H,0,-2.757806 ,7.022101,8.945784\H,0,-1.011579,6.825505,10.485833\H,0,0.658211,5.825 289,11.985859\H,0,3.169881,4.940221,8.605307\H,0,1.475316,5.924155,7.0 98115\H,0,1.9613,8.705371,2.430199\H,0,0.485583,10.953817,-0.90938\H,0 ,-1.558759,11.555964,0.432578\H,0,-0.946155,11.045223,4.90079\H,0,-0.2 10205,10.061478,6.177672\H,0,-0.494725,6.48239,3.614645\H,0,-2.270502, 6.503064,3.59995\H,0,-1.365139,7.426802,2.38998\\Version=ES64L-G16RevA .03\HF=-1795.3987012\RMSD=3.993e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 1 days 11 hours 46 minutes 54.6 seconds. Elapsed time: 0 days 8 hours 57 minutes 19.0 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 20:21:34 2024.