Gaussian 16 20-Apr-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 48 48 97 97 608 (6D, 7F) 6-31+G(d,p) 138 C1[X(C21H22N2O2S)] RB3LYP 6-31+G(d,p) SP #B3LYP/6-31+G(d,p) SCRF=(solvent=Dichloromethane) Integral=UltraFineGrid POP=None 344.3018999999999 0 1 AuxInfo=1/0/N:22,4,3,5,43,42,2,6,44,41,17,35,26,13,1,33,38,27,37,29,16,39,12,20,21,19/E:(3,4)(7,8)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.3,16.3,17.3,19.3,24.1,25.1/rA:48C3C3C3C3C3C3HHHHHNCHHCCHSO1O1CHHHCCHCHHHC3HC3HC3C3NHC3C3C3C3HHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;;s12;s13;s13;s13;s16;s17;s12;s19;s19;s19;s22;s22;s22;s12;s16s26;s27;s1s16s27;s26;s29;s26;s17;s17;s33;s35;;s33s37;s35s37;s39;s37;s41;s42;s38s43;s44;s43;s42;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=Aprodexo.log Chk=Aprodexo.chk #B3LYP/6-31+G(d,p) SCRF=(solvent=Dichloromethane) Integral=UltraFineGr 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,25=1,30=1,70=2201,72=9,74=-5,75=-5/1,2,3 4//1 5/5=2,38=5,53=9/2 99/5=1,9=1/99 Aprodexo optimizacion ts 608 A 608 A 1010 608 2454.4567525153 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.3018999999999 AuxInfo=1/0/N:22,4,3,5,43,42,2,6,44,41,17,35,26,13,1,33,38,27,37,29,16,39,12,20,21,19/E:(3,4)(7,8)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.3,16.3,17.3,19.3,24.1,25.1/rA:48C3C3C3C3C3C3HHHHHNCHHCCHSO1O1CHHHCCHCHHHC3HC3HC3C3NHC3C3C3C3HHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;;s12;s13;s13;s13;s16;s17;s12;s19;s19;s19;s22;s22;s22;s12;s16s26;s27;s1s16s27;s26;s29;s26;s17;s17;s33;s35;;s33s37;s35s37;s39;s37;s41;s42;s38s43;s44;s43;s42;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.406366 0.000000 2.440057 1.395530 0.000000 2.824845 2.421964 1.399153 0.000000 2.438008 2.785217 2.413577 1.396405 0.000000 1.402452 2.408884 2.788464 2.424308 1.399078 0.000000 2.157039 1.087532 2.152548 3.405146 3.872736 3.395207 0.000000 3.419934 2.152692 1.086610 2.159359 3.400735 3.875044 2.473649 0.000000 3.911055 3.407402 2.161119 1.086211 2.158988 3.409976 4.302887 2.491756 0.000000 3.416915 3.871801 3.401154 2.156865 1.086633 2.154477 4.959319 4.303025 2.489498 0.000000 2.157829 3.397785 3.874341 3.402483 2.150505 1.086061 4.298733 4.960918 4.299322 2.468130 0.000000 4.255470 5.085926 6.458049 7.078482 6.515087 5.154958 4.863132 7.191882 8.164354 7.282140 5.002355 0.000000 3.931050 4.553093 5.915373 6.653285 6.251950 4.979376 4.221553 6.564640 7.719572 7.099094 5.020657 1.484569 0.000000 4.784168 5.424721 6.739723 7.430719 6.986670 5.725855 5.111664 7.380689 8.478802 7.779972 5.682833 2.147597 1.096186 0.000000 4.186219 4.483376 5.844120 6.777074 6.591161 5.417412 3.903482 6.336065 7.816568 7.530410 5.645039 2.122564 1.097370 1.780775 0.000000 2.649568 3.453914 4.732560 5.305415 4.825893 3.578606 3.427184 5.503806 6.365259 5.647011 3.663383 2.364292 1.525502 2.165641 2.199966 0.000000 3.101890 3.642031 4.671343 5.185393 4.826485 3.838073 3.688315 5.362770 6.145695 5.604392 4.044132 3.780602 2.621356 2.774445 3.094731 1.526435 0.000000 2.680678 3.289740 4.094200 4.375891 3.940309 3.096880 3.638162 4.873549 5.290525 4.644509 3.339331 4.472699 3.521066 3.781105 4.020049 2.138017 1.094656 0.000000 5.914978 6.673440 8.057770 8.729304 8.173532 6.809244 6.332876 8.732181 9.813161 8.920804 6.596197 1.687046 2.721889 2.914474 3.048367 3.960183 5.247192 6.045356 0.000000 6.725934 7.429983 8.816748 9.528225 9.001350 7.644717 7.028815 9.451758 10.608891 9.756629 7.441098 2.603562 2.984338 2.635793 3.281302 4.381097 5.357432 6.291172 1.471418 0.000000 6.465406 7.388265 8.723385 9.233739 8.522388 7.146807 7.197871 9.483477 10.306518 9.150171 6.757703 2.532180 3.879308 4.109223 4.360783 4.823790 6.190672 6.839058 1.469795 2.552200 0.000000 6.317320 6.763192 8.125190 8.994668 8.672109 7.406918 6.203840 8.627726 10.045969 9.528128 7.407652 2.717802 3.481260 3.929081 3.216036 4.761167 6.063146 6.879472 1.802878 2.641729 2.659007 0.000000 6.109927 6.372412 7.724478 8.710519 8.527831 7.320955 5.684746 8.130679 9.744044 9.453143 7.457265 2.897663 3.178839 3.623509 2.604578 4.506664 5.655633 6.533200 2.393389 2.861880 3.567238 1.091149 0.000000 7.405260 7.848983 9.207597 10.084448 9.751689 8.476243 7.265515 9.688729 11.134123 10.593712 8.437107 3.655251 4.418157 4.696173 4.158205 5.770340 7.029961 7.885307 2.356249 2.855072 2.937957 1.091811 1.789879 0.000000 6.016451 6.451258 7.763330 8.596124 8.280601 7.060853 5.944470 8.270703 9.625177 9.119245 7.078467 2.912067 3.866163 4.532664 3.621733 4.899470 6.308409 6.999166 2.385576 3.553223 2.824733 1.090046 1.802181 1.798638 0.000000 3.939008 5.088223 6.348030 6.677986 5.856731 4.458408 5.183131 7.238433 7.747559 6.456955 4.029182 1.489008 2.431467 2.941857 3.334578 2.462126 3.814168 4.209401 2.714191 3.611643 2.855508 3.997887 4.341564 4.863581 3.982366 0.000000 2.642828 3.876914 5.060157 5.320725 4.505964 3.118168 4.150100 5.996503 6.384060 5.148178 2.799908 2.337083 2.433409 3.048568 3.297841 1.513275 2.675147 2.821426 3.933523 4.651577 4.333227 4.977700 5.046526 5.961469 4.923088 1.516376 0.000000 2.874806 4.219489 5.203081 5.189954 4.174393 2.857380 4.712445 6.214613 6.193478 4.628808 2.256928 3.333278 3.373409 3.793133 4.284806 2.264766 2.919445 2.731980 4.832770 5.461437 5.071332 6.008590 6.112806 6.960643 5.947832 2.234665 1.085976 0.000000 1.499589 2.505266 3.799280 4.323724 3.829444 2.548388 2.690089 4.657580 5.409869 4.700757 2.771332 2.756013 2.573683 3.501189 2.965333 1.531276 2.656512 2.736625 4.420450 5.246895 5.022484 4.936856 4.801003 6.012900 4.730851 2.585687 1.512648 2.255524 0.000000 4.224326 5.386580 6.587709 6.845897 5.979772 4.621525 5.534912 7.491574 7.891473 6.517548 4.128003 2.118665 3.332476 3.951046 4.077195 3.341907 4.748177 5.023365 3.014854 4.185306 2.702062 4.087136 4.620910 4.903701 3.817190 1.092709 2.206356 2.781887 3.003798 0.000000 2.173754 2.825894 4.152895 4.838020 4.488087 3.295317 2.732825 4.887122 5.902610 5.388068 3.554540 2.515768 2.656171 3.725255 2.783431 2.215616 3.513856 3.751893 4.013861 5.025167 4.604635 4.199196 4.097649 5.283626 3.843125 2.697049 2.208024 3.114076 1.090175 2.867991 0.000000 4.776910 5.980216 7.203192 7.440774 6.521889 5.138064 6.114804 8.121428 8.492647 7.019919 4.561948 2.159487 2.935987 3.057295 3.956048 3.048598 4.145369 4.557685 2.925925 3.502079 2.891188 4.525584 4.928249 5.243440 4.677636 1.098259 2.156202 2.493105 3.500263 1.778321 3.758516 0.000000 4.522721 5.139830 6.105255 6.509587 6.042615 5.064792 5.172033 6.780540 7.419014 6.682316 5.056670 4.307353 3.149545 2.737371 3.770496 2.561213 1.507460 2.142030 5.492349 5.241454 6.430182 6.569457 6.199250 7.409544 7.007319 4.300984 3.467582 3.525211 3.941177 5.351337 4.762921 4.254080 0.000000 3.366226 3.468054 4.445272 5.190686 5.127129 4.305818 3.272459 4.940327 6.098263 6.005719 4.739583 4.266647 2.936809 3.136996 3.016480 2.148625 1.098377 1.744305 5.658469 5.713193 6.755604 6.193760 5.609437 7.156577 6.459400 4.593071 3.521673 3.906051 3.090087 5.488844 3.765937 5.036014 2.135527 0.000000 5.183506 6.013619 6.887303 7.043780 6.358918 5.401136 6.227380 7.663951 7.911841 6.804176 5.148465 4.922966 4.062013 3.565785 4.876588 3.413589 2.579948 2.798205 6.025183 5.748490 6.730266 7.355034 7.143541 8.146289 7.781116 4.557973 3.809159 3.518243 4.654258 5.564873 5.558022 4.227288 1.375745 3.405037 0.000000 5.020971 6.005905 6.791492 6.743784 5.891650 4.967528 6.394084 7.660272 7.583426 6.194209 4.553314 5.147795 4.520099 4.194512 5.428140 3.649526 2.994154 2.873896 6.337268 6.247266 6.842250 7.743019 7.643530 8.565818 8.054636 4.471268 3.641164 3.058972 4.624783 5.364032 5.597752 4.098412 2.227172 3.959667 1.081506 0.000000 6.830045 7.398767 8.336301 8.744256 8.279849 7.334531 7.324461 8.931572 9.599964 8.840393 7.226966 5.773060 4.685795 3.808101 5.223068 4.653201 3.778394 4.395081 6.458962 5.692648 7.412948 7.650541 7.271013 8.264228 8.331554 5.900859 5.465954 5.487170 6.135585 6.984675 6.846311 5.521334 2.311510 4.108469 2.254054 3.269647 0.000000 5.734256 6.165473 7.146642 7.699246 7.368366 6.419976 5.994981 7.685963 8.582862 8.053214 6.471856 4.919298 3.636119 2.911636 4.026949 3.574623 2.641036 3.431194 5.785237 5.188687 6.884842 6.764067 6.271656 7.476611 7.383651 5.230949 4.660181 4.865149 5.054777 6.317584 5.715784 5.108359 1.444555 2.779088 2.255340 3.319684 1.423250 0.000000 6.525388 7.291762 8.171797 8.370279 7.722642 6.785012 7.412429 8.890385 9.212045 8.146204 6.516684 5.753133 4.872109 4.115716 5.625686 4.551359 3.724993 4.083597 6.575232 6.001412 7.310102 7.958301 7.727970 8.626466 8.528698 5.526852 5.020444 4.791725 5.909813 6.559235 6.738106 5.027428 2.262109 4.361010 1.384338 2.143830 1.380394 2.255227 0.000000 7.299676 8.140377 8.979048 9.070530 8.335493 7.425367 8.325921 9.733412 9.881932 8.656094 7.052169 6.474163 5.727930 4.953346 6.538241 5.405593 4.644413 4.896905 7.206442 6.599723 7.808881 8.692230 8.537970 9.312304 9.267020 6.113894 5.689817 5.338358 6.703810 7.095612 7.548807 5.480215 3.227496 5.333585 2.130856 2.513460 2.129926 3.230716 1.007402 0.000000 8.144435 8.631135 9.569907 10.043876 9.641045 8.709052 8.461889 10.092817 10.880964 10.215817 8.621626 6.781004 5.699632 4.724329 6.108551 5.891636 5.060196 5.730151 7.220704 6.227549 8.218986 8.340024 7.914413 8.823770 9.133760 7.055908 6.762377 6.843089 7.404321 8.136448 8.036815 6.624982 3.653620 5.232632 3.628350 4.598483 1.400332 2.474635 2.525126 2.885382 0.000000 8.479106 8.779982 9.737088 10.380136 10.138917 9.221981 8.447343 10.136609 11.214543 10.819034 9.267204 7.011897 5.822773 4.874590 5.986280 6.209674 5.413175 6.205582 7.345615 6.270768 8.503750 8.206072 7.639563 8.634019 9.059506 7.552646 7.291264 7.543734 7.717584 8.631466 8.228953 7.260179 4.220924 5.322148 4.589554 5.638597 2.386875 2.806162 3.722403 4.231557 1.391684 0.000000 7.642711 7.786234 8.757431 9.535121 9.429098 8.532512 7.339891 9.074052 10.375668 10.206305 8.711530 6.341519 5.028726 4.219740 4.986843 5.463550 4.703229 5.579148 6.771489 5.822516 8.060316 7.396213 6.703160 7.891043 8.208545 7.058276 6.726087 7.122337 6.907383 8.119001 7.332801 6.966647 3.823721 4.388324 4.598501 5.679320 2.769368 2.413868 4.128556 4.879671 2.442661 1.412527 0.000000 6.253755 6.424168 7.417863 8.180861 8.057379 7.150999 6.026143 7.789849 9.047703 8.852613 7.359283 5.279920 3.881834 3.205107 3.892950 4.137083 3.332275 4.234883 5.977518 5.271891 7.257326 6.633435 5.957120 7.281475 7.329142 5.930519 5.451303 5.859538 5.557983 6.988209 6.034940 5.951712 2.625399 3.012896 3.650002 4.697616 2.435826 1.408498 3.578116 4.498178 2.850422 2.440585 1.390567 0.000000 5.760767 5.747496 6.747798 7.646381 7.664543 6.797850 5.221233 7.029038 8.510513 8.543939 7.140213 5.038261 3.578190 3.168019 3.325345 3.848447 3.155698 4.081903 5.819547 5.287456 7.171293 6.215311 5.429423 6.921506 6.840090 5.835348 5.297471 5.834742 5.119152 6.833294 5.487827 6.053763 2.965937 2.540720 4.215755 5.181162 3.430207 2.173711 4.428904 5.398676 3.937189 3.424667 2.153016 1.086861 0.000000 8.217439 8.213655 9.169812 10.058259 10.071855 9.207213 7.647605 9.377405 10.878500 10.905633 9.469115 6.877989 5.564366 4.839277 5.320465 6.120368 5.436853 6.335982 7.199700 6.227749 8.559909 7.590264 6.798869 8.018431 8.428490 7.752367 7.461814 7.951063 7.491498 8.779017 7.807848 7.743811 4.748961 4.956030 5.631188 6.707816 3.855314 3.400288 5.213616 5.961359 3.415617 2.161873 1.086126 2.146949 2.475232 0.000000 9.547187 9.813870 10.762713 11.430420 11.214811 10.305933 9.440687 11.122551 12.250576 11.895137 10.351545 7.936208 6.786467 5.817972 6.893817 7.260472 6.491570 7.285261 8.125735 6.948010 9.280413 8.930246 8.352207 9.263101 9.837848 8.528822 8.339536 8.604224 8.768044 9.596611 9.240874 8.201544 5.305258 6.360271 5.617327 6.646143 3.376579 3.892029 4.645674 5.017431 2.144979 1.086054 2.163765 3.415010 4.308415 2.476551 0.000000 9.000126 9.563219 10.479282 10.868422 10.389181 9.463866 9.452264 11.039005 11.688683 10.889260 9.290884 7.560812 6.588412 5.584954 7.074012 6.760583 5.951551 6.542593 7.916522 6.873618 8.803680 9.141809 8.789917 9.570804 9.951313 7.722921 7.491546 7.475465 8.260546 8.781210 8.922810 7.169678 4.482831 6.216389 4.170438 5.008544 2.174436 3.461748 2.865589 2.841116 1.086643 2.163145 3.432030 3.937064 5.023819 4.316115 2.486183 0.000000 C21H22N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.3018999999999 AuxInfo=1/0/N:22,4,3,5,43,42,2,6,44,41,17,35,26,13,1,33,38,27,37,29,16,39,12,20,21,19/E:(3,4)(7,8)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.3,16.3,17.3,19.3,24.1,25.1/rA:48C3C3C3C3C3C3HHHHHNCHHCCHSO1O1CHHHCCHCHHHC3HC3HC3C3NHC3C3C3C3HHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;;s12;s13;s13;s13;s16;s17;s12;s19;s19;s19;s22;s22;s22;s12;s16s26;s27;s1s16s27;s26;s29;s26;s17;s17;s33;s35;;s33s37;s35s37;s39;s37;s41;s42;s38s43;s44;s43;s42;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1940331 0.1476732 0.0980903 PT4783.300S 2023-04-20T07:38:29.000 GINC-NODE12 SOFIA 2023-04-20T00:00:00.000 0 Aprodexo optimizacion ts 0 1 Version=ES64L-G16RevA.03 HF=-1471.6251518 RMSD=6.961e-09 PG=C01 [X(C21H22N2O2S1)] 0 -3.32396 -0.52696 0.1731 0 -3.737781 -0.959813 1.4456 0 -4.797555 -1.855679 1.593276 0 -5.471103 -2.339037 0.466188 0 -5.077103 -1.911447 -0.803409 0 -4.015123 -1.011955 -0.946697 0 -3.220167 -0.587892 2.326779 0 -5.097802 -2.177162 2.586866 0 -6.295971 -3.0368 0.578319 0 -5.598972 -2.271669 -1.685829 0 -3.732619 -0.676803 -1.940374 0 -0.152289 2.296439 -0.106082 0 0.257577 1.042757 0.575267 0 1.282952 0.755397 0.315161 0 0.197799 1.176703 1.66279 0 -0.732357 0.009496 0.046533 0 -0.368481 -1.468602 0.159776 0 -1.171921 -2.054246 -0.298238 0 0.886252 3.623174 -0.020466 0 2.284071 3.185916 0.120884 0 0.496845 4.528074 -1.111252 0 0.406927 4.38367 1.542308 0 0.553141 3.663929 2.349278 0 1.065596 5.243307 1.680979 0 -0.634943 4.696198 1.471364 0 -0.742256 1.975885 -1.435115 0 -1.366953 0.616863 -1.185698 0 -1.582287 -0.00065 -2.052677 0 -2.196751 0.456551 0.068829 0 -1.453421 2.757454 -1.713335 0 -2.377032 1.37688 0.624684 0 0.020108 1.901761 -2.222185 0 0.95498 -1.851778 -0.45183 0 -0.369115 -1.752861 1.220732 0 1.203176 -2.131965 -1.775676 0 0.523585 -2.146414 -2.616867 0 3.189871 -2.368278 -0.737429 0 2.217235 -2.001095 0.234577 0 2.541092 -2.439624 -1.953769 0 2.97117 -2.675357 -2.833725 0 4.531329 -2.597918 -0.407754 0 4.89812 -2.456691 0.927275 0 3.95074 -2.097764 1.91159 0 2.620279 -1.869511 1.577748 0 1.902973 -1.595024 2.346771 0 4.27105 -1.997119 2.944519 0 5.931009 -2.625484 1.217383 0 5.261025 -2.87494 -1.163793