Gaussian 16 22-May-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 50 50 131 131 592 (6D, 7F) 6-31G(d,p) 144 C1[X(C19H17N6O5S3)] RB3LYP 6-31G(d,p) SP #B3LYP/6-31G(d,p) SCF=Tight Pop=(ESP,Dipole,Regular) Iop(6/33=2) Iop(6/42=6) Iop(6/50=1) gfinput 488.4354999999997 -1 1 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;9;10;11;12;13;14;4;5;6;7;8;1;2;3;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nS0S0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3943,4.9476,.7875;7.1363,8.3956,3.3379;2.7492,-2.8142,-3.0741;3.7477,4.6122,-3.6319;3.555,7.7626,-3.7701;5.5082,8.387,-2.8051;.4561,1.8508,-1.3864;2.3058,1.1952,1.319;3.1514,5.9345,-1.7307;2.5612,2.7445,-1.3209;2.5517,.1209,.4647;2.3167,-.2473,-3.1161;8.1357,6.2567,2.3007;2.5231,-1.1909,-5.2732;2.368,5.2595,-.6987;2.1713,4.0725,-1.6958;3.1552,4.8574,-2.6053;3.9871,7.0497,-1.5558;3.8705,6.7193,.9659;4.3307,7.4345,-.2974;4.3955,7.7989,-2.8395;1.6597,1.7344,-1.1837;5.0523,8.7014,-.0739;2.2527,.3984,-.757;6.0111,8.9864,.836;6.7828,8.0496,1.6502;2.3996,-.6374,-1.7876;7.4193,6.8766,1.2902;2.6184,-1.9676,-1.559;7.4402,6.2663,-.0811;2.4786,-1.2706,-3.91;8.0776,6.9322,3.4113;2.6902,.8395,2.6512;3.5296,2.5629,-1.0935;2.2813,-2.0183,-5.8002;2.1408,-.3346,-5.6537;1.4651,5.8048,-.4144;1.152,4.0273,-2.0835;3.025,7.2568,1.4097;4.6694,6.717,1.7085;4.735,9.5292,-.701;6.301,10.0318,.9304;2.6938,-2.486,-.6156;6.7857,5.3877,-.1321;7.1018,6.9732,-.8407;8.4543,5.9309,-.32;8.5637,6.635,4.3331;3.7615,.6228,2.7052;2.4571,1.7131,3.2613;2.1199,-.0253,3.0038; g16 Output=mol.log NProcShared=16 Mem=16Gb #B3LYP/6-31G(d,p) SCF=Tight Pop=(ESP,Dipole,Regular) Iop(6/33=2) Iop(6 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,24=10,25=1,30=1,74=-5/1,2,3 4//1 5/5=2,32=2,38=5/2 6/15=24,28=1,33=2,42=6,50=1/1,2 99/5=1,9=1/99 partial charges 592 A 592 A 1115 592 3816.8802039451 50 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 0 0 488.4354999999997 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;9;10;11;12;13;14;4;5;6;7;8;1;2;3;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nS0S0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3943,4.9476,.7875;7.1363,8.3956,3.3379;2.7492,-2.8142,-3.0741;3.7477,4.6122,-3.6319;3.555,7.7626,-3.7701;5.5082,8.387,-2.8051;.4561,1.8508,-1.3864;2.3058,1.1952,1.319;3.1514,5.9345,-1.7307;2.5612,2.7445,-1.3209;2.5517,.1209,.4647;2.3167,-.2473,-3.1161;8.1357,6.2567,2.3007;2.5231,-1.1909,-5.2732;2.368,5.2594,-.6987;2.1712,4.0725,-1.6958;3.1552,4.8574,-2.6053;3.9871,7.0497,-1.5558;3.8705,6.7193,.9659;4.3307,7.4346,-.2974;4.3955,7.7989,-2.8395;1.6597,1.7344,-1.1837;5.0523,8.7014,-.0739;2.2527,.3984,-.757;6.0111,8.9864,.836;6.7828,8.0497,1.6502;2.3996,-.6374,-1.7876;7.4193,6.8766,1.2902;2.6184,-1.9676,-1.559;7.4402,6.2663,-.0811;2.4786,-1.2706,-3.91;8.0776,6.9322,3.4113;2.6902,.8395,2.6512;3.5296,2.5629,-1.0935;2.2813,-2.0183,-5.8002;2.1408,-.3346,-5.6538;1.4651,5.8048,-.4144;1.152,4.0273,-2.0835;3.025,7.2568,1.4097;4.6694,6.717,1.7085;4.735,9.5292,-.701;6.301,10.0318,.9304;2.6938,-2.486,-.6156;6.7857,5.3877,-.1321;7.1018,6.9732,-.8407;8.4543,5.9309,-.32;8.5637,6.635,4.3331;3.7615,.6228,2.7052;2.4571,1.7131,3.2613;2.1199,-.0253,3.0037; 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5.562586 3.955956 8.365252 7.351085 4.607024 6.143652 7.871526 8.825421 2.481299 10.331787 5.207922 5.931416 5.168908 3.835630 3.747566 3.328757 4.384906 7.427510 3.410540 7.861223 3.206633 2.571001 8.716697 1.501142 9.655595 0.000000 7.846665 12.948370 1.776124 6.024473 9.098112 10.181698 4.494641 5.783812 7.557426 4.778134 4.591242 1.305174 11.279821 1.366257 7.277750 5.791822 6.301681 8.777470 9.463103 9.605206 9.331388 4.139247 10.989971 3.574604 11.840930 11.675101 2.216246 10.854873 2.456148 9.802117 0.000000 5.723290 1.741558 12.862478 8.587015 8.527398 6.881965 10.340431 8.402588 7.190425 8.388096 9.252581 11.284466 1.301175 13.124681 7.231133 8.315337 8.045756 6.435662 4.870775 5.295834 7.306246 9.450906 4.942589 9.695021 3.888799 2.454927 10.796564 2.221586 11.563360 3.612028 12.338306 0.000000 4.565621 8.793940 6.792046 7.404620 9.482090 9.730148 4.723993 1.431425 6.735875 4.407115 2.305667 5.880679 7.689078 8.182051 5.555283 5.442221 6.632515 7.612271 6.229405 7.408080 9.027068 4.070511 8.649571 3.464337 8.983040 8.350892 4.687009 7.788644 5.060653 7.712189 6.895341 8.168333 0.000000 3.040287 8.164926 5.783133 3.269698 5.848274 6.384719 3.168463 3.031218 3.452089 1.011152 3.057345 3.668682 6.810327 5.707375 2.962573 2.118245 2.773199 4.533713 4.651200 5.000886 5.586957 2.047227 6.406240 2.535442 7.151387 6.943767 3.464182 6.278529 4.644569 5.480230 4.871592 7.750325 4.206759 0.000000 9.652007 14.680818 2.878162 7.128496 10.070249 11.298417 6.146821 7.810978 8.975850 6.544244 6.625634 3.215933 12.975927 1.010359 8.888170 7.345519 7.631923 10.156470 11.164836 11.128276 10.469640 5.981829 12.465242 5.592464 13.381135 13.309277 4.245278 12.481701 4.254932 11.311821 2.042337 14.091133 8.930870 6.685748 0.000000 8.423913 13.491496 3.629461 5.580326 8.432770 9.773402 5.081749 7.140519 7.464107 5.332060 6.149143 2.545196 11.943875 1.012072 7.476453 5.923546 6.105561 8.644596 9.826986 9.687388 8.896987 4.949117 11.011826 4.952560 11.998997 12.049520 3.886663 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8.540054 4.412380 9.698855 4.764203 10.065445 5.444300 6.544848 5.343548 11.771330 10.406861 2.805094 5.112773 0.000000 2.367544 3.399690 10.835367 5.813818 5.687800 4.885174 7.142173 6.019030 3.839901 5.422465 7.038508 8.792861 3.546464 10.765090 3.635360 4.982369 4.935657 3.351426 1.090737 2.157137 4.682938 6.499985 2.694711 7.200287 2.776949 2.499138 8.453573 2.786130 9.502947 3.329158 10.008442 3.815915 6.273048 5.138827 11.763984 10.503433 3.950477 5.829804 1.756355 0.000000 5.000438 4.833668 12.725301 5.808783 3.732675 2.515882 8.816764 8.912675 4.060741 7.151338 9.728355 10.356636 5.593187 11.862459 4.881924 6.110450 5.286582 2.727245 3.379518 2.171125 2.771701 8.393347 1.085877 9.462299 2.070093 3.451202 10.487822 4.266959 11.721414 4.283543 11.490115 5.901568 9.535632 7.080704 12.859533 11.338106 4.964346 6.709687 3.541564 3.703816 0.000000 5.858284 3.028414 13.916590 7.530387 5.897895 4.157851 10.317918 9.705587 5.812873 8.494701 10.606625 11.743475 4.415313 13.368152 6.395185 7.711397 7.012315 4.519795 4.108692 3.483607 4.777977 9.739519 2.082767 10.584827 1.088985 2.163162 11.680814 3.366845 12.796274 4.062014 12.875704 4.349602 10.024865 8.219622 14.375872 12.966118 6.562155 8.464678 4.320071 3.775656 2.316598 0.000000 7.597229 12.400627 2.480984 7.784189 10.757661 11.442778 4.940630 4.176734 8.506362 5.279506 2.825487 3.377437 10.703005 4.837344 7.752786 6.667414 7.622181 9.668848 9.414076 10.059764 10.659314 4.382317 11.446184 2.921442 12.030313 11.526256 2.208487 10.659328 1.079106 9.970830 3.518075 11.571647 4.661632 5.139884 5.222023 5.506168 8.383835 6.852373 9.956624 9.695420 12.187659 13.118657 0.000000 3.541365 4.605569 9.603113 4.698893 5.414154 4.215746 7.358421 6.304931 4.007805 5.123079 6.783930 7.786489 2.914778 9.374398 4.455752 5.046596 4.424769 3.552640 3.387808 3.200634 4.342451 6.381880 3.740152 6.769889 3.806304 3.203523 7.634164 2.154327 8.573359 1.096773 8.783837 4.075513 6.723497 4.416565 10.356965 9.209127 5.344357 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|7 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|8 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|9 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|10 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|12 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|13 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|33 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ|42 H 1S|2S|3PX|3PY|3PZ|43 H 1S|2S|3PX|3PY|3PZ|44 H 1S|2S|3PX|3PY|3PZ|45 H 1S|2S|3PX|3PY|3PZ|46 H 1S|2S|3PX|3PY|3PZ|47 H 1S|2S|3PX|3PY|3PZ|48 H 1S|2S|3PX|3PY|3PZ|49 H 1S|2S|3PX|3PY|3PZ|50 H 1S|2S|3PX|3PY|3PZ 1.99862 1.98844 1.98715 1.98825 1.99162 1.40481 0.84258 0.94735 1.22452 0.49272 0.16036 0.26254 0.62564 0.01329 0.00354 -0.02285 0.01917 0.00579 0.00709 1.99863 1.98826 1.98975 1.98767 1.98969 1.41658 1.08262 0.89067 1.06215 0.44796 0.38638 0.16431 0.37819 -0.01126 0.00661 -0.00847 0.02676 0.01266 0.02123 1.99863 1.98826 1.98944 1.98729 1.99050 1.41697 1.06802 0.84884 1.12115 0.43872 0.32144 0.13411 0.46053 -0.00667 0.00934 -0.01581 0.03073 0.01192 0.01669 1.99235 0.90738 1.07926 0.89007 0.89905 1.04276 0.64645 0.51689 0.48916 -0.01387 -0.00641 -0.00249 0.00329 0.00539 0.00787 1.99250 0.89168 0.95326 0.96213 0.96033 1.05444 0.60271 0.55516 0.64095 -0.01092 -0.00698 -0.01307 0.00731 0.00229 0.00597 1.99249 0.89108 0.89463 1.08731 0.89231 1.06184 0.53172 0.70196 0.56565 -0.00553 -0.01678 -0.00690 0.00298 0.00762 0.00247 1.99242 0.90138 1.02773 0.95053 0.89379 1.06480 0.63092 0.58153 0.47733 -0.01249 -0.01087 -0.00247 0.00286 0.00659 0.00690 1.99250 0.91550 0.92681 0.90889 1.03143 0.99477 0.50240 0.48414 0.59395 0.00335 0.00983 -0.00712 0.00630 0.00974 0.00509 1.99176 0.77566 0.81733 0.86268 0.84792 0.91359 0.29105 0.48568 0.47659 0.01196 -0.01536 -0.01405 0.00997 0.01266 0.00466 1.99161 0.76580 0.83438 0.87962 0.85143 0.83809 0.36485 0.50118 0.46153 -0.00131 -0.01254 -0.01004 0.00680 0.00625 0.00649 1.99248 0.83626 0.67857 0.92705 0.70160 1.00062 0.29490 0.40769 0.37586 -0.00350 -0.00402 -0.01356 0.00975 0.01263 0.01028 1.99220 0.79822 0.82611 0.84339 0.76044 1.02897 0.38911 0.41093 0.44005 -0.01002 -0.00355 -0.01481 0.00620 0.00789 0.00564 1.99226 0.81144 0.79168 0.78903 0.82561 0.97412 0.42335 0.30652 0.49958 -0.01239 -0.00156 -0.01794 0.00707 0.00749 0.01002 1.99164 0.76524 0.82076 0.77596 0.96357 0.87052 0.42118 0.34807 0.67665 -0.00645 -0.00018 -0.02189 0.00417 0.00123 0.00828 1.99236 0.69539 0.68642 0.62305 0.71463 0.55681 0.25947 0.21368 0.28584 -0.00503 0.00416 0.00247 0.00912 0.00886 0.01341 1.99270 0.69041 0.69998 0.66468 0.71676 0.56798 0.17958 0.23498 0.28333 0.00250 -0.00530 -0.00874 0.01448 0.01448 0.01032 1.99220 0.72622 0.67410 0.61194 0.66602 0.29386 0.12632 0.17818 0.08614 -0.00226 -0.00949 0.00427 0.02163 0.03404 0.01845 1.99194 0.72761 0.66069 0.75484 0.60887 0.46104 0.07958 0.13545 0.33670 0.00577 0.00131 -0.01944 0.01419 0.01109 0.00680 1.99226 0.68556 0.61595 0.71812 0.72675 0.66721 0.30063 0.32836 0.35068 -0.00364 -0.00360 -0.00614 0.00826 0.00604 0.00682 1.99195 0.69875 0.73025 0.69878 0.64780 0.49077 0.20636 0.13072 0.39907 0.00379 -0.00114 -0.01997 0.01097 0.00605 0.00598 1.99211 0.71412 0.64466 0.67993 0.61168 0.29866 0.11715 0.13239 0.21166 0.00431 0.00760 -0.00734 0.02961 0.02024 0.02692 1.99220 0.72496 0.67002 0.62803 0.68116 0.30362 0.09435 0.16754 0.07921 0.00283 -0.01191 0.00520 0.01566 0.02939 0.02437 1.99203 0.72080 0.73428 0.73632 0.56451 0.50847 0.17953 0.22343 0.37312 0.00120 -0.00542 -0.02137 0.01078 0.00785 0.00404 1.99197 0.72104 0.69421 0.74397 0.63249 0.43084 0.25301 0.03970 0.31267 -0.00567 0.00760 -0.01539 0.01432 0.00593 0.01265 1.99183 0.70069 0.74106 0.69660 0.64209 0.49553 0.23717 0.20496 0.43463 -0.00020 -0.00293 -0.01897 0.00878 0.00359 0.00612 1.99212 0.71004 0.65185 0.68647 0.69311 0.56547 0.32799 0.22771 0.35079 -0.00930 0.00458 -0.00807 0.01045 0.00523 0.00926 1.99180 0.72031 0.71620 0.70065 0.65010 0.36908 0.15179 0.04371 0.30485 -0.00175 0.00572 -0.01665 0.01569 0.00726 0.01309 1.99187 0.71831 0.68249 0.68790 0.66877 0.40290 0.23497 0.08853 0.23899 -0.00895 0.00476 -0.00831 0.01261 0.00718 0.01307 1.99193 0.70356 0.66341 0.74496 0.64469 0.59420 0.30884 0.26186 0.41497 -0.00516 0.00538 -0.01664 0.00890 0.00510 0.00505 1.99201 0.68458 0.70135 0.73043 0.70524 0.61791 0.31068 0.33562 0.30439 -0.00645 -0.00680 -0.00703 0.00544 0.00388 0.00382 1.99188 0.72561 0.68605 0.68317 0.62917 0.34415 0.20359 0.11272 0.29058 0.00011 0.00940 -0.01410 0.02293 0.01009 0.01815 1.99192 0.71870 0.65513 0.73399 0.62724 0.50795 0.28836 0.22161 0.31053 -0.00676 0.00492 -0.00833 0.01148 0.01004 0.00826 1.99188 0.70303 0.74114 0.56492 0.75035 0.53203 0.29727 0.13696 0.31404 -0.01020 0.00244 -0.00967 0.01188 0.00792 0.01108 0.51304 0.17907 0.00554 0.00797 0.01242 0.51569 0.18815 0.01363 0.00399 0.00798 0.50628 0.17387 0.00705 0.01001 0.00836 0.53643 0.32086 0.00223 0.00211 0.00751 0.52724 0.30117 0.00371 0.00352 0.00524 0.53036 0.32791 0.00261 0.00230 0.00712 0.52663 0.31316 0.00407 0.00517 0.00360 0.53449 0.34277 0.00259 0.00783 0.00280 0.53718 0.37102 0.00730 0.00269 0.00299 0.52496 0.32474 0.00224 0.00858 0.00297 0.52551 0.33374 0.00673 0.00249 0.00288 0.51911 0.29322 0.00230 0.00766 0.00252 0.53011 0.35740 0.00235 0.00238 0.00722 0.53401 0.34546 0.00241 0.00814 0.00243 0.53609 0.34114 0.00261 0.00204 0.00683 0.53490 0.32668 0.00582 0.00119 0.00435 0.53706 0.34964 0.00546 0.00294 0.00308 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S S S O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.059356 0.169596 0.189903 -0.457163 -0.597770 -0.602836 -0.510952 -0.377577 -0.472114 -0.484124 -0.226617 -0.480748 -0.406298 -0.618756 -0.060625 -0.058154 0.578389 0.223552 -0.393252 -0.000147 0.516289 0.593367 -0.029557 0.160682 -0.140968 -0.217703 0.328155 0.264911 -0.331045 -0.375060 0.286483 -0.075047 -0.045065 0.281965 0.270558 0.294425 0.130849 0.159121 0.129692 0.147373 0.109522 0.078812 0.136508 0.128656 0.175184 0.100543 0.107536 0.111277 0.127046 0.101830 -1.00000 10.9470 -12.6186 -1.8566 16.8081 -241.4286 -264.4614 -224.3470 38.5990 28.0292 -2.8127 1.9837 -21.0490 19.0653 38.5990 28.0292 -2.8127 387.2409 -296.4556 -17.1500 224.9243 31.9014 25.7032 7.0717 13.2601 -40.4010 42.3088 -21851.2153 -6091.5379 -2218.8386 998.6903 803.7300 765.4367 47.7978 80.3246 66.6718 -4575.9844 -4380.5558 -1269.5083 113.2855 122.0071 -27.8680 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-ART ANDREA 2019-05-22T00:00:00.000 0 partial charges -1 1 Version=ES64L-G16RevA.03 State=1-A HF=-2633.4313079 RMSD=5.420e-09 Dipole=-1.2926519,-5.6709571,3.146218 Quadrupole=1.83676,-12.3081083,10.4713483,-15.997381,2.7297384,33.0235441 PG=C01 [X(C19H17N6O5S3)] 0 3.394259 4.947562 0.787547 0 7.136279 8.395578 3.337938 0 2.749197 -2.814175 -3.074141 0 3.747727 4.612161 -3.631921 0 3.554984 7.762582 -3.770144 0 5.508198 8.386972 -2.805072 0 0.456124 1.850821 -1.386429 0 2.305761 1.195245 1.319015 0 3.151407 5.934488 -1.730667 0 2.561247 2.744458 -1.320887 0 2.55174 0.120901 0.464716 0 2.316718 -0.247283 -3.116143 0 8.135661 6.256723 2.300679 0 2.523068 -1.190924 -5.273195 0 2.367974 5.259446 -0.698674 0 2.171248 4.072495 -1.695812 0 3.155228 4.857358 -2.605344 0 3.987102 7.049678 -1.555794 0 3.870503 6.719335 0.965942 0 4.330673 7.434554 -0.29737 0 4.395487 7.798871 -2.839485 0 1.659662 1.734441 -1.18369 0 5.0523 8.701414 -0.073905 0 2.252691 0.398438 -0.757015 0 6.011053 8.986414 0.835978 0 6.782801 8.049653 1.65021 0 2.399636 -0.637442 -1.787562 0 7.41933 6.876579 1.290196 0 2.61844 -1.9676 -1.558977 0 7.440186 6.26631 -0.081141 0 2.478619 -1.270553 -3.909985 0 8.077567 6.932151 3.4113 0 2.690226 0.839499 2.65116 0 3.529613 2.562862 -1.093472 0 2.281323 -2.018341 -5.80023 0 2.140822 -0.334564 -5.653753 0 1.465123 5.804827 -0.414359 0 1.152021 4.027255 -2.083516 0 3.024987 7.256798 1.409691 0 4.669411 6.717034 1.708537 0 4.734959 9.529172 -0.700994 0 6.301034 10.031827 0.930378 0 2.693805 -2.486044 -0.615576 0 6.785694 5.3877 -0.13208 0 7.101844 6.973182 -0.840664 0 8.454302 5.930887 -0.320001 0 8.563711 6.635042 4.333136 0 3.761492 0.622797 2.705198 0 2.457116 1.713105 3.261309 0 2.119872 -0.025257 3.003749