Gaussian 16 25-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 47 47 126 126 563 (6D, 7F) 6-31G(d,p) 135 C1[X(C15H15N6O9S2)] 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 472.3252999999998 -1 1 AuxInfo=1/0/N:2;5;6;7;10;11;13;14;15;16;20;23;24;27;28;1;3;8;12;22;26;9;17;18;19;21;25;30;31;32;4;29;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nN0C0N0S0C0C0C0N0O0C0C0N0C0C0C0C0O0O0O0C0O0N0C0C0O0N0C0C0S0O0O0O0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.5143,3.8535,1.081;4.5194,3.3084,.324;3.6005,2.5013,.7824;4.3281,3.7446,-1.3884;2.9061,2.7455,-1.4415;2.6928,2.1781,-.2154;1.5992,1.2543,.1094;1.0214,.6124,-.8478;-.0815,-.1086,-.3747;-.3483,-1.246,-1.217;-.7296,-2.3953,-.326;.1954,-2.8304,.5717;-.0275,-3.8792,1.4283;-1.2325,-4.5181,1.3959;-2.2875,-4.1167,.4726;-1.9628,-3.0113,-.3758;-3.3715,-4.7579,.5073;-1.5446,-5.5548,2.2036;1.4697,-2.2871,.5663;1.2464,1.0251,1.5716;1.3456,-.0989,2.0871;.8356,2.1113,2.2507;.489,2.0829,3.6487;-.6804,3.0015,4.0853;-1.8106,3.1974,3.6881;.0855,3.5522,5.0865;1.3586,2.8956,4.6647;2.0996,2.1277,5.7419;-.1551,5.0034,6.0437;.9659,4.9192,7.0046;-1.5026,4.8142,6.618;-.05,6.1185,5.0757;5.6796,3.3855,1.9627;6.3529,4.1642,.6113;2.322,2.6414,-2.3429;-1.1733,-1.0213,-1.8983;.5487,-1.4783,-1.7952;.7906,-4.1333,2.0875;-2.7041,-2.6461,-1.0772;-2.466,-5.7635,1.9196;1.4195,-1.4628,1.1352;.8391,3.0021,1.7704;.3534,1.0425,3.9476;2.017,3.6023,4.1476;1.4389,1.4021,6.2265;2.9452,1.5903,5.301;2.4784,2.8139,6.5023; 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 563 A 563 A 1049 563 3608.1451215296 47 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 0 472.3252999999998 AuxInfo=1/0/N:2;5;6;7;10;11;13;14;15;16;20;23;24;27;28;1;3;8;12;22;26;9;17;18;19;21;25;30;31;32;4;29;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nN0C0N0S0C0C0C0N0O0C0C0N0C0C0C0C0O0O0O0C0O0N0C0C0O0N0C0C0S0O0O0O0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.5143,3.8535,1.081;4.5194,3.3084,.324;3.6005,2.5013,.7824;4.3281,3.7446,-1.3884;2.906,2.7455,-1.4415;2.6928,2.1781,-.2154;1.5992,1.2543,.1094;1.0214,.6124,-.8478;-.0815,-.1086,-.3747;-.3483,-1.246,-1.217;-.7296,-2.3953,-.3259;.1954,-2.8304,.5717;-.0275,-3.8792,1.4283;-1.2325,-4.5181,1.3959;-2.2875,-4.1167,.4726;-1.9628,-3.0113,-.3758;-3.3715,-4.7579,.5074;-1.5446,-5.5548,2.2036;1.4697,-2.2871,.5663;1.2464,1.0251,1.5716;1.3456,-.0989,2.0871;.8356,2.1114,2.2507;.489,2.0829,3.6487;-.6804,3.0015,4.0853;-1.8106,3.1974,3.6881;.0855,3.5522,5.0866;1.3586,2.8956,4.6647;2.0996,2.1277,5.7419;-.1551,5.0034,6.0437;.9659,4.9192,7.0046;-1.5026,4.8142,6.618;-.05,6.1185,5.0757;5.6796,3.3855,1.9627;6.3528,4.1642,.6113;2.322,2.6414,-2.3429;-1.1733,-1.0213,-1.8983;.5487,-1.4782,-1.7951;.7907,-4.1333,2.0875;-2.7041,-2.6461,-1.0772;-2.466,-5.7635,1.9196;1.4195,-1.4628,1.1352;.8391,3.0021,1.7703;.3534,1.0425,3.9476;2.017,3.6024,4.1476;1.4389,1.4021,6.2265;2.9452,1.5903,5.301;2.4784,2.8139,6.5023; 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5.017080 5.610886 6.715891 7.688664 6.409388 5.119707 5.355409 7.301783 7.070474 8.677391 7.070285 0.000000 1.010127 2.043662 3.220231 2.876504 4.255251 4.245513 5.596094 6.570274 7.786552 8.804452 9.698788 9.318760 10.299165 11.555750 11.968655 11.027785 13.197656 12.623969 8.091109 6.070602 6.739789 6.110841 6.924076 7.930186 8.777431 7.725417 6.556012 6.968498 8.518726 8.394224 9.910139 8.046543 1.698806 0.000000 4.835573 3.519373 3.379606 2.480474 1.079143 2.208707 2.908670 2.836148 4.148919 4.848721 6.224868 6.554222 7.890570 8.824496 8.651405 7.360827 9.761657 10.139003 5.786226 4.369565 5.299795 4.857168 6.290604 7.103987 7.332188 7.812081 7.078065 8.104146 9.058179 9.716136 9.982313 8.529497 5.510499 5.224386 0.000000 8.795655 7.489471 6.510331 7.296571 5.571255 5.292918 4.110525 2.930788 2.084817 1.093300 2.134727 3.353673 4.532871 4.804428 4.055089 2.626975 4.957930 6.124990 3.829154 4.699256 4.804067 5.573477 6.570281 7.227026 7.029378 8.443332 8.051431 8.888225 10.020441 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0.03938 0.02642 1.99235 0.90368 1.05270 0.91601 0.90460 1.04614 0.64528 0.56545 0.46833 -0.01389 -0.00957 -0.00096 0.00169 0.00688 0.00841 1.99192 0.78383 0.80318 0.87415 0.81049 0.94537 0.35935 0.53507 0.45602 0.01242 -0.01365 -0.00891 0.00718 0.00955 0.00584 1.99248 0.69946 0.66642 0.67965 0.69607 0.49611 0.21717 0.22812 0.16065 -0.00882 -0.00200 0.00408 0.00800 0.01211 0.01306 1.99195 0.68858 0.72898 0.70789 0.68954 0.59561 0.35474 0.30089 0.26443 -0.00923 -0.00985 -0.00660 0.00644 0.00520 0.00664 1.99860 1.98825 1.98802 1.98889 1.98887 1.31904 0.81368 0.85368 0.85335 -0.08793 0.19642 0.16663 0.15629 0.04712 0.07431 0.07580 0.11380 0.11897 0.16245 1.99263 0.91323 0.97292 1.03146 0.86091 1.00603 0.65686 0.70013 0.46113 -0.00640 -0.01207 0.01007 0.00175 0.00805 0.00574 1.99265 0.91765 0.99831 0.85296 1.00735 1.00311 0.69136 0.45505 0.64644 -0.01026 0.01074 -0.00835 0.00696 0.00147 0.00765 1.99262 0.91540 0.97470 0.93889 0.94678 1.00737 0.65812 0.57404 0.57143 -0.00751 -0.00078 -0.00157 0.00471 0.00467 0.00691 0.50668 0.17438 0.00593 0.00866 0.01089 0.51445 0.18351 0.00720 0.01310 0.00537 0.52387 0.31605 0.00506 0.00225 0.00651 0.54055 0.33599 0.00180 0.00225 0.00748 0.53252 0.31739 0.00173 0.00686 0.00333 0.52925 0.32106 0.00282 0.00194 0.00832 0.53340 0.36043 0.00276 0.00231 0.00812 0.46447 0.16969 0.01232 0.01018 0.01736 0.44262 0.11683 0.02583 0.00763 0.00810 0.51344 0.17598 0.00794 0.00722 0.01055 0.52915 0.30797 0.00526 0.00327 0.00391 0.53918 0.34953 0.00357 0.00605 0.00202 0.53023 0.35416 0.00360 0.00610 0.00217 0.53289 0.37365 0.00331 0.00468 0.00395 0.52300 0.31316 0.00732 0.00247 0.00252 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 N C N S C C C N O C C N C C C C O O O C O N C C O N C C S O O O H H H H H H H H H H H H H H H -0.613910 0.290077 -0.487792 0.213034 -0.320641 0.294754 0.150258 -0.204460 -0.396356 0.047502 0.358688 -0.268057 0.108111 0.229881 0.427386 -0.234493 -0.617631 -0.571793 -0.478524 0.634422 -0.561054 -0.474938 -0.085713 0.583035 -0.487117 -0.571812 0.137445 -0.315227 1.183746 -0.602452 -0.573087 -0.585794 0.293452 0.276374 0.146269 0.111934 0.138180 0.136603 0.092978 0.325970 0.398992 0.284867 0.150437 0.099655 0.103740 0.081520 0.151539 -1.00000 10.7459 20.1929 4.9913 23.4124 -355.3560 -234.0194 -202.9445 -50.8525 -21.7324 -10.0426 -91.2494 30.0873 61.1621 -50.8525 -21.7324 -10.0426 237.1500 260.0140 25.1488 67.3563 517.6192 98.9054 5.1129 66.0292 85.0620 -29.9453 -22281.9085 -8553.4213 -1599.1867 -625.6936 -36.2505 -927.5070 86.0063 -110.3378 45.8175 -5388.4949 -3248.3361 -1661.3948 -149.1215 -256.3190 -112.6051 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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=-2382.4573536 RMSD=7.358e-09 Dipole=5.6690785,-3.0107563,-6.6062055 Quadrupole=39.2070633,-38.3863575,-0.8207058,6.6725288,12.2534806,-60.2592478 PG=C01 [X(C15H15N6O9S2)] 0 5.514272 3.853458 1.080961 0 4.519368 3.308416 0.324017 0 3.600507 2.501304 0.782366 0 4.328138 3.744569 -1.388383 0 2.906046 2.745488 -1.441493 0 2.692756 2.178098 -0.215433 0 1.599243 1.254293 0.10939 0 1.021388 0.612438 -0.847802 0 -0.081542 -0.108597 -0.374686 0 -0.348294 -1.245999 -1.217022 0 -0.729575 -2.395317 -0.325947 0 0.195426 -2.830354 0.57173 0 -0.027496 -3.879205 1.428337 0 -1.232487 -4.518103 1.395875 0 -2.287549 -4.116676 0.472583 0 -1.962813 -3.011264 -0.375844 0 -3.371542 -4.757876 0.507351 0 -1.544629 -5.554804 2.203558 0 1.469743 -2.287097 0.566329 0 1.246403 1.025059 1.571605 0 1.345598 -0.098924 2.087081 0 0.835561 2.111351 2.250723 0 0.488977 2.082871 3.648714 0 -0.68045 3.001538 4.085314 0 -1.810598 3.19745 3.68812 0 0.085504 3.552196 5.086555 0 1.358632 2.895603 4.664661 0 2.099611 2.127714 5.741859 0 -0.155093 5.003361 6.043722 0 0.965946 4.91916 7.004602 0 -1.502597 4.814231 6.617987 0 -0.050035 6.118528 5.075666 0 5.679602 3.385475 1.962691 0 6.352848 4.164206 0.611299 0 2.321984 2.641422 -2.342931 0 -1.173336 -1.021322 -1.898294 0 0.548661 -1.478245 -1.795146 0 0.790653 -4.133323 2.087504 0 -2.704111 -2.6461 -1.077225 0 -2.465988 -5.763465 1.919622 0 1.419519 -1.462793 1.135151 0 0.839147 3.002125 1.770346 0 0.353433 1.042494 3.94759 0 2.016958 3.602354 4.147584 0 1.438941 1.40207 6.22653 0 2.945207 1.590338 5.300973 0 2.478382 2.813883 6.50225