Gaussian 16 25-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 48 48 120 120 558 (6D, 7F) 6-31G(d,p) 138 C1[X(C18H17N6O5S2)] 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 444.3597999999997 -1 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;8;9;10;11;12;13;3;4;5;6;7;1;2;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nS0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5404,.1637,1.302;-4.1312,.0571,-.613;.9322,-2.8265,-1.9568;-1.6883,-4.2294,-.8327;4.8466,-1.9577,.684;-3.2661,-2.6732,-1.2928;6.4956,-.1138,-.0927;-.0263,-2.238,.1524;2.9875,-1.039,-.2728;-5.1283,2.6038,-.4966;-4.1376,2.0439,1.3534;-5.2048,3.6671,.3431;-4.6155,3.3141,1.4365;.8795,-1.6306,1.1242;2.0671,-2.0363,.1928;.9544,-2.4774,-.7984;-1.4211,-2.0657,.0897;-1.9931,-1.0811,.8222;-1.2445,-.0853,1.6875;-3.4855,-.9076,.8538;4.3126,-1.079,.0047;-2.1945,-3.0866,-.769;5.1947,.0338,-.6175;4.6394,1.4242,-.3581;-4.4667,1.6095,.1395;3.9245,2.1029,-1.3516;4.8177,2.0303,.8929;3.3775,3.3634,-1.0943;4.2776,3.2899,1.1473;3.5522,3.9584,.1555;-5.6951,2.6441,-1.8373;6.4662,-.9609,.3941;2.6305,-.2527,-.8004;.8487,-2.1116,2.1043;2.6452,-2.8665,.6013;-1.3353,-.3593,2.7454;-1.7024,.9032,1.5827;-3.8126,-.3685,1.7439;-4.0085,-1.8559,.7699;5.1942,-.1469,-1.7049;3.8049,1.6528,-2.3343;5.3916,1.5132,1.6553;2.8269,3.8813,-1.8739;4.4222,3.7524,2.1193;3.1328,4.9398,.3556;-6.3743,1.8006,-1.9764;-6.244,3.5793,-1.9331;-4.9005,2.6041,-2.5856; 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 558 A 558 A 1035 558 3366.1743931215 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 0 444.3597999999997 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0.52912 0.30698 0.00408 0.00609 0.00154 0.52966 0.31735 0.00394 0.00609 0.00171 0.53019 0.30807 0.00489 0.00241 0.00433 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 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 H H H H H H H H H H H H H H H H H 0.065322 0.202025 -0.458389 -0.586456 -0.545400 -0.598516 -0.563798 -0.472624 -0.498538 -0.306998 -0.365008 -0.095923 -0.108137 -0.064275 -0.064657 0.578459 0.231194 0.041407 -0.396553 -0.375050 0.583040 0.522552 0.046373 0.117364 0.288095 -0.144084 -0.098118 -0.079028 -0.081587 -0.080533 -0.178105 0.320727 0.282936 0.132710 0.160534 0.131273 0.165290 0.138986 0.175675 0.106875 0.085680 0.095706 0.084479 0.081048 0.080480 0.152203 0.141239 0.150104 -1.00000 -4.6593 10.6026 -0.5864 11.5960 -256.7302 -266.7266 -193.0125 7.4191 9.4036 28.5683 -17.9071 -27.9035 45.8106 7.4191 9.4036 28.5683 173.0038 184.0343 17.5563 -167.1197 -36.7238 70.0671 -5.2637 12.8493 -35.1982 94.1645 -17750.1370 -7180.8481 -1377.3302 82.8781 644.3000 92.8029 246.3422 93.6099 68.8880 -4426.4996 -2789.7312 -1279.7881 267.5614 118.2461 10.2888 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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=-2197.1896282 RMSD=8.333e-09 Dipole=2.0618952,4.0172059,0.6515378 Quadrupole=-14.1641546,-15.5395891,29.7037437,-5.9226736,4.3193448,-26.4256673 PG=C01 [X(C18H17N6O5S2)] 0 0.540417 0.163686 1.301968 0 -4.131163 0.057104 -0.613049 0 0.932232 -2.826521 -1.956771 0 -1.688308 -4.229427 -0.83268 0 4.846616 -1.957676 0.684002 0 -3.266101 -2.673232 -1.292782 0 6.495597 -0.113764 -0.092699 0 -0.02632 -2.237952 0.152348 0 2.987485 -1.038987 -0.272805 0 -5.128326 2.603758 -0.496602 0 -4.137625 2.043865 1.353433 0 -5.204825 3.667069 0.34309 0 -4.615446 3.314062 1.436514 0 0.87952 -1.630615 1.124191 0 2.067056 -2.036291 0.19284 0 0.954361 -2.477411 -0.798404 0 -1.421093 -2.06569 0.08967 0 -1.993101 -1.081072 0.822171 0 -1.244479 -0.085282 1.68747 0 -3.485477 -0.907593 0.853809 0 4.31263 -1.078992 0.004659 0 -2.19448 -3.086569 -0.768977 0 5.194752 0.03385 -0.617507 0 4.639379 1.424173 -0.358074 0 -4.466686 1.609537 0.139495 0 3.92455 2.102885 -1.351602 0 4.817662 2.03035 0.8929 0 3.377506 3.363451 -1.094352 0 4.277606 3.289943 1.147288 0 3.552155 3.95837 0.155458 0 -5.695083 2.64412 -1.837253 0 6.466233 -0.960901 0.394053 0 2.630522 -0.252656 -0.800411 0 0.848685 -2.111605 2.104271 0 2.645187 -2.866477 0.601279 0 -1.335251 -0.359254 2.745424 0 -1.702421 0.903168 1.582668 0 -3.812596 -0.368546 1.743888 0 -4.008492 -1.855861 0.769933 0 5.19419 -0.146931 -1.704917 0 3.804868 1.652831 -2.334302 0 5.391581 1.5132 1.655312 0 2.826925 3.881292 -1.873913 0 4.422198 3.752437 2.119262 0 3.132751 4.939745 0.355575 0 -6.374261 1.800594 -1.976353 0 -6.244025 3.579275 -1.933085 0 -4.900512 2.604127 -2.585633