Gaussian 16 25-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 50 50 133 133 608 (6D, 7F) 6-31G(d,p) 144 C1[X(C21H15N4O8S2)] 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 500.37669999999974 -1 1 AuxInfo=1/0/N:4;5;6;9;11;15;16;18;20;21;25;26;30;32;34;38;40;43;45;47;49;2;12;29;36;1;3;13;14;27;28;31;39;22;44;7;8;10;17;19;23;24;33;35;37;41;42;46;48;50/rA:50nO0N0O0C0C0C0H0H0C0H0C0N0O0O0C0C0H0C0H0C0C0S0H0H0C0C0O0O0N0C0O0C0H0C0H0N0H0C0O0C0H0H0C0S0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:8.959,2.0606,1.658;8.7428,.9617,1.1358;9.6244,.1272,.9048;7.3737,.6373,.7739;6.3473,1.5572,1.029;5.0513,1.2259,.6926;4.2599,1.9171,.9539;6.5773,2.5013,1.5058;7.1035,-.5876,.1839;7.8973,-1.2938,-.0114;5.7937,-.8859,-.1779;5.625,-2.1698,-.8664;6.4578,-3.0541,-.6453;4.6865,-2.3036,-1.6555;4.7022,.0003,.0619;3.3193,-.3171,-.2289;3.0717,-1.3531,-.4123;2.3338,.6223,-.3264;2.6262,1.6711,-.3027;.9216,.4092,-.5536;.2023,1.61,-1.1601;-1.6021,1.744,-.7824;.6414,2.5337,-.7731;.3137,1.637,-2.2494;.2772,-.7626,-.2321;.8866,-1.9591,.5362;1.2257,-2.9179,-.1987;.9576,-1.8263,1.775;-1.0612,-.905,-.5604;-2.1341,-1.6045,-.0029;-2.1989,-2.5097,.7947;-1.9027,.0281,-1.3212;-1.7409,-.0506,-2.3987;-3.1559,-.7391,-.7886;-3.6788,-1.2829,-1.5779;-4.1405,-.0454,-.0139;-3.8613,.3871,.8562;-5.4619,-.0138,-.378;-5.8753,-.5275,-1.4108;-6.3677,.6911,.6409;-5.8436,1.5666,1.0414;-6.4997,.0025,1.4843;-7.7198,1.058,.1106;-7.9361,2.3726,-1.0249;-9.6534,2.111,-1.0888;-10.2717,2.7401,-1.7139;-10.0296,1.074,-.2826;-11.0569,.7456,-.1734;-8.9247,.4749,.3997;-9.0199,-.36,1.0857; g16 Output=mol.log NProcShared=64 Mem=64Gb #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 608 A 608 A 1133 608 3689.5860590595 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 0 500.37669999999974 AuxInfo=1/0/N:4;5;6;9;11;15;16;18;20;21;25;26;30;32;34;38;40;43;45;47;49;2;12;29;36;1;3;13;14;27;28;31;39;22;44;7;8;10;17;19;23;24;33;35;37;41;42;46;48;50/rA:50nO0N0O0C0C0C0H0H0C0H0C0N0O0O0C0C0H0C0H0C0C0S0H0H0C0C0O0O0N0C0O0C0H0C0H0N0H0C0O0C0H0H0C0S0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:8.959,2.0606,1.658;8.7428,.9617,1.1358;9.6245,.1272,.9048;7.3737,.6373,.7739;6.3473,1.5572,1.029;5.0513,1.2259,.6926;4.2599,1.9171,.9539;6.5773,2.5013,1.5058;7.1035,-.5876,.1839;7.8973,-1.2938,-.0114;5.7937,-.8859,-.1779;5.625,-2.1698,-.8664;6.4578,-3.0541,-.6453;4.6865,-2.3036,-1.6555;4.7022,.0003,.0619;3.3193,-.3171,-.2289;3.0717,-1.3531,-.4123;2.3338,.6223,-.3264;2.6262,1.6711,-.3027;.9216,.4092,-.5536;.2023,1.61,-1.1601;-1.6021,1.744,-.7824;.6415,2.5337,-.7731;.3137,1.637,-2.2494;.2772,-.7626,-.2321;.8866,-1.9591,.5362;1.2257,-2.9179,-.1987;.9576,-1.8263,1.775;-1.0612,-.905,-.5604;-2.1341,-1.6045,-.0029;-2.1989,-2.5097,.7947;-1.9027,.0281,-1.3212;-1.7409,-.0506,-2.3987;-3.1559,-.7391,-.7886;-3.6788,-1.2829,-1.5779;-4.1405,-.0454,-.0139;-3.8613,.3871,.8562;-5.4619,-.0138,-.378;-5.8753,-.5275,-1.4108;-6.3677,.6911,.6409;-5.8436,1.5666,1.0414;-6.4997,.0025,1.4843;-7.7198,1.058,.1106;-7.9361,2.3726,-1.0249;-9.6534,2.111,-1.0888;-10.2717,2.74,-1.7139;-10.0296,1.074,-.2826;-11.0569,.7456,-.1734;-8.9247,.4749,.3997;-9.0199,-.36,1.0857; 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2.541000 3.239834 2.592711 3.383121 1.432110 2.047144 0.000000 12.953897 12.620252 13.488332 11.238062 10.276932 8.953428 8.264593 10.670302 11.028502 11.909810 9.793349 9.974662 10.980865 9.306655 8.608955 7.296216 7.259765 6.311296 6.714133 4.986359 4.698304 3.103301 5.247613 5.351492 4.430987 5.305599 6.157393 5.381922 3.393654 2.772679 3.340483 2.950609 3.909247 2.114621 2.957601 1.011032 0.000000 14.710905 14.318372 15.141440 12.903605 11.996083 10.639991 10.000738 12.442500 12.590992 13.425430 11.291148 11.305093 12.304206 10.481689 10.173635 8.787724 8.638159 7.821729 8.262092 6.399869 5.944058 4.260462 6.625458 6.291696 5.789607 6.702474 7.293162 7.009329 4.493716 3.707463 4.272228 3.682252 4.234435 2.451985 2.496007 1.370970 2.060574 0.000000 15.367945 14.912819 15.685469 13.478374 12.636972 11.264518 10.690666 13.143356 13.076529 13.864786 11.739496 11.629702 12.612496 10.712941 10.692620 9.272695 9.040391 8.359861 8.850899 6.914488 6.447480 4.880103 7.228166 6.610078 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|35 H 1S|2S|3PX|3PY|3PZ|36 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|37 H 1S|2S|3PX|3PY|3PZ|38 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|39 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|40 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|41 H 1S|2S|3PX|3PY|3PZ|42 H 1S|2S|3PX|3PY|3PZ|43 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|44 S 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5XX|5YY|5ZZ|5XY|5XZ|5YZ|45 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|46 H 1S|2S|3PX|3PY|3PZ|47 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|48 H 1S|2S|3PX|3PY|3PZ|49 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|50 H 1S|2S|3PX|3PY|3PZ 1.99274 0.92057 1.15754 0.80194 0.87963 1.07136 0.68125 0.37463 0.54036 -0.01504 0.01133 -0.00842 0.00692 0.00127 0.01197 1.99197 0.81906 0.84260 0.80253 0.74884 0.61887 0.21141 0.10282 0.38242 0.01851 0.02238 -0.01906 0.04487 0.01814 0.02775 1.99273 0.92110 0.94900 0.97929 0.90947 1.07457 0.48682 0.53663 0.56627 -0.00118 -0.00535 -0.01069 0.01343 0.00732 0.00453 1.99180 0.71407 0.66050 0.76559 0.67061 0.43412 0.02470 0.09725 0.39422 0.00841 0.00132 -0.02063 0.01468 0.00709 0.00617 1.99198 0.71631 0.76625 0.73759 0.57331 0.50689 0.19857 0.21562 0.37942 0.00025 -0.00362 -0.02225 0.01179 0.00773 0.00363 1.99193 0.71014 0.76056 0.72144 0.59923 0.53733 0.19345 0.24127 0.39437 0.00026 -0.00321 -0.02132 0.01220 0.00514 0.00433 0.53870 0.35020 0.00583 0.00420 0.00315 0.53211 0.33403 0.00227 0.00760 0.00328 1.99199 0.71820 0.77317 0.74651 0.56367 0.52007 0.19716 0.22236 0.35860 0.00032 -0.00200 -0.02133 0.01006 0.00543 0.00546 0.52355 0.30286 0.00627 0.00495 0.00240 1.99184 0.71504 0.78471 0.64154 0.64864 0.46400 0.10895 0.08198 0.38129 0.00636 0.00453 -0.02054 0.01168 0.00716 0.00765 1.99198 0.81884 0.79245 0.83093 0.76817 0.63363 0.13392 0.24144 0.32222 0.01950 0.01478 -0.00696 0.03453 0.02735 0.02352 1.99277 0.92331 0.88923 0.97176 0.97565 1.06575 0.46332 0.51759 0.59434 0.00087 -0.00425 -0.01169 0.01288 0.00557 0.00573 1.99278 0.92741 0.86006 1.12577 0.84310 1.07330 0.41499 0.65267 0.47652 0.00359 -0.01407 -0.00199 0.00629 0.01280 0.00342 1.99198 0.72013 0.76714 0.72541 0.56720 0.47864 0.10097 0.15108 0.34775 0.00423 -0.00192 -0.02129 0.01351 0.00911 0.00527 1.99188 0.70826 0.72177 0.77862 0.58671 0.50892 0.17054 0.22796 0.40868 0.00318 -0.00043 -0.02417 0.01015 0.00487 0.00283 0.52236 0.29839 0.00236 0.00937 0.00285 1.99194 0.71943 0.75960 0.73865 0.54707 0.52157 0.20167 0.21082 0.41089 0.00416 -0.00127 -0.02451 0.00980 0.00840 0.00182 0.54386 0.38764 0.00240 0.00773 0.00280 1.99180 0.69711 0.71556 0.70674 0.66890 0.45662 0.18818 0.13952 0.38962 0.00233 -0.00026 -0.01882 0.01127 0.00607 0.00554 1.99225 0.68607 0.61475 0.72120 0.71989 0.68070 0.29400 0.33627 0.35381 -0.00103 -0.00431 -0.00393 0.00716 0.00584 0.00427 1.99862 1.98840 1.98783 1.98771 1.99162 1.40578 0.89219 0.90030 1.22154 0.48996 0.21539 0.21328 0.60879 0.01179 0.01296 -0.02243 0.00984 0.00776 0.00666 0.53051 0.32941 0.00297 0.00653 0.00273 0.52983 0.31603 0.00229 0.00227 0.00745 1.99193 0.73909 0.66720 0.73538 0.61299 0.40849 0.09537 0.15458 0.30316 0.00655 0.00111 -0.01604 0.01266 0.00953 0.00827 1.99231 0.71153 0.56909 0.65857 0.71331 0.32119 0.25035 0.14405 0.05795 -0.02405 0.00210 0.01817 0.01602 0.02917 0.04560 1.99255 0.89652 0.93155 0.92361 1.01043 1.06204 0.61968 0.52188 0.61479 -0.01188 -0.00503 -0.01264 0.00563 0.00286 0.00706 1.99254 0.89704 0.93448 1.03553 0.89920 1.04545 0.63626 0.67010 0.45459 -0.01276 -0.01490 -0.00028 0.00048 0.00769 0.00658 1.99175 0.77723 0.82021 0.85195 0.85599 0.90808 0.28028 0.49581 0.49665 0.01022 -0.01327 -0.01560 0.01248 0.01235 0.00394 1.99219 0.72742 0.67799 0.63638 0.63741 0.29240 0.14004 0.12965 0.11498 -0.01011 -0.00049 -0.00024 0.02935 0.03068 0.01735 1.99237 0.90956 1.09730 0.88126 0.88640 1.04640 0.64934 0.49086 0.48964 -0.01486 -0.00351 -0.00317 0.00373 0.00406 0.00849 1.99234 0.69638 0.66173 0.63720 0.72678 0.55591 0.23806 0.22334 0.29900 -0.00771 0.00476 0.00179 0.01257 0.01056 0.01072 0.53518 0.30874 0.00193 0.00217 0.00776 1.99274 0.68971 0.70789 0.67996 0.69454 0.57291 0.17722 0.25705 0.26123 0.00239 -0.01022 -0.00866 0.01709 0.01764 0.00952 0.52529 0.29523 0.00364 0.00431 0.00463 1.99159 0.76273 0.79540 0.91542 0.85555 0.84519 0.28906 0.58790 0.47115 0.00574 -0.01840 -0.01073 0.00642 0.00710 0.00483 0.51517 0.18356 0.00470 0.00939 0.01189 1.99200 0.72748 0.70215 0.58782 0.67242 0.28712 0.05390 0.21131 0.10777 0.00757 -0.01433 0.00308 0.02092 0.02987 0.01528 1.99243 0.90140 1.08033 0.88854 0.90481 1.06161 0.64769 0.53921 0.49198 -0.01325 -0.00773 -0.00398 0.00338 0.00573 0.00714 1.99228 0.68335 0.69952 0.71741 0.71082 0.62179 0.26581 0.32092 0.32192 -0.00289 -0.00945 -0.00858 0.00861 0.00806 0.00800 0.52928 0.32811 0.00302 0.00629 0.00278 0.52500 0.31049 0.00222 0.00406 0.00593 1.99203 0.70958 0.75525 0.64148 0.63306 0.52634 0.20740 0.31185 0.31919 0.00738 -0.00921 -0.00954 0.00866 0.00853 0.00607 1.99863 1.98822 1.98774 1.98973 1.98966 1.42001 0.90622 1.06914 1.05386 0.43832 0.13979 0.35338 0.36710 0.01776 -0.00867 -0.00638 0.01708 0.01336 0.01705 1.99194 0.70594 0.65013 0.69311 0.69378 0.59552 0.22316 0.36580 0.37658 0.00360 -0.01052 -0.01116 0.00757 0.00738 0.00540 0.52968 0.33989 0.00465 0.00406 0.00485 1.99186 0.71141 0.73905 0.67005 0.66401 0.48816 0.20887 0.28546 0.29678 0.00146 -0.01178 -0.01227 0.00796 0.00722 0.00489 0.53494 0.36610 0.00724 0.00333 0.00272 1.99188 0.71156 0.73652 0.66996 0.66875 0.48773 0.17905 0.30574 0.31628 -0.00152 -0.01222 -0.01274 0.00919 0.00894 0.00598 0.53429 0.36435 0.00196 0.00579 0.00551 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 O N O C C C H H C H C N O O C C H C H C C S H H C C O O N C O C H C H N H C O C H H C S C H C H C H -0.428035 0.366875 -0.423950 0.230113 -0.083471 -0.147111 0.097922 0.120700 -0.089690 0.159973 0.165179 0.353683 -0.402828 -0.376631 0.140790 -0.099773 0.164660 -0.100047 0.055578 0.039805 -0.406931 0.071999 0.127844 0.142140 0.269737 0.494633 -0.559031 -0.551991 -0.488066 0.585017 -0.437871 -0.063442 0.144228 -0.061007 0.166900 -0.508944 0.275296 0.595657 -0.499301 -0.337576 0.130518 0.152296 -0.108049 0.248026 -0.298223 0.116877 -0.053131 0.085661 -0.065108 0.088102 -1.00000 14.1785 -10.2028 -2.4962 17.6453 -358.7321 -252.2699 -222.1293 2.7745 18.9147 -1.6779 -81.0217 25.4406 55.5811 2.7745 18.9147 -1.6779 1139.2204 -54.8233 -15.3526 80.2705 84.2322 12.7345 6.7009 -11.3602 -16.2741 -16.9986 -52677.3878 -3285.5374 -1049.0964 -1647.1954 1038.5275 94.3846 -12.7451 6.7782 -40.5061 -8555.7360 -7191.9812 -725.6380 620.9475 -34.1991 29.1605 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-WATSON GMALLOCI 2021-10-25T00:00:00.000 0 partial charges -1 1 Version=ES64L-G16RevA.03 State=1-A HF=-2426.2974591 RMSD=9.858e-09 Dipole=-5.194974,4.5042816,-0.9579871 Quadrupole=-57.2229834,17.8812763,39.3417071,9.2916979,-19.8040865,1.0051578 PG=C01 [X(C21H15N4O8S2)] 0 8.959009 2.060626 1.657959 0 8.742775 0.961726 1.135771 0 9.624451 0.127202 0.904751 0 7.373687 0.637284 0.773939 0 6.347348 1.557239 1.02902 0 5.051261 1.225884 0.692604 0 4.259857 1.917121 0.953902 0 6.577284 2.50126 1.505774 0 7.103455 -0.587641 0.183852 0 7.897344 -1.293774 -0.011379 0 5.79374 -0.885902 -0.177941 0 5.624953 -2.169757 -0.866411 0 6.457765 -3.054106 -0.64528 0 4.686514 -2.303641 -1.655482 0 4.702212 0.000317 0.061925 0 3.319324 -0.317115 -0.228946 0 3.071732 -1.353082 -0.412279 0 2.333758 0.622259 -0.326357 0 2.626226 1.671091 -0.302685 0 0.921566 0.409174 -0.553573 0 0.202323 1.610046 -1.160072 0 -1.602079 1.744002 -0.782439 0 0.641451 2.533722 -0.773117 0 0.313733 1.637033 -2.24945 0 0.277223 -0.762608 -0.23211 0 0.886566 -1.959128 0.536197 0 1.225701 -2.917915 -0.19867 0 0.957612 -1.826304 1.774991 0 -1.061234 -0.905033 -0.560425 0 -2.134126 -1.604522 -0.002866 0 -2.198901 -2.509702 0.794659 0 -1.902747 0.028076 -1.321208 0 -1.7409 -0.050563 -2.398691 0 -3.155947 -0.739147 -0.788646 0 -3.678774 -1.282861 -1.577949 0 -4.140535 -0.045394 -0.013899 0 -3.861289 0.387107 0.856245 0 -5.461898 -0.013766 -0.377983 0 -5.875335 -0.52752 -1.410831 0 -6.36773 0.691069 0.640931 0 -5.843559 1.566624 1.041363 0 -6.499711 0.002472 1.484267 0 -7.719816 1.057975 0.110616 0 -7.936146 2.372573 -1.024899 0 -9.653379 2.111004 -1.088753 0 -10.271745 2.740045 -1.713874 0 -10.029561 1.073969 -0.282576 0 -11.056854 0.745639 -0.173418 0 -8.924744 0.474908 0.399715 0 -9.019862 -0.359966 1.085731