Gaussian 16 10-Dec-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 49 49 132 132 587 (6D, 7F) 6-31G(d,p) 141 C1[X(C16H16N9O5S3)] 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 494.4234999999998 -1 1 AuxInfo=1/0/N:18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;9;10;11;12;13;14;15;16;17;4;5;6;7;8;1;2;3;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nS0S0S0O0O0O0O0O0N0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3502,1.2231,-1.6592;-4.671,-.411,.3576;4.3415,-2.9606,2.314;.8041,.6172,2.5935;-1.7999,2.2323,3.4104;-3.4399,.8126,2.7616;4.3415,1.9806,.2675;4.8719,.8598,-2.492;-.5053,1.8222,.9933;2.393,.8539,-.1462;5.1018,-.2973,-1.749;-5.8933,-1.9627,-1.5378;5.434,-2.4603,-.0016;-5.1188,-.1188,-2.3853;-6.1756,-1.9754,-2.8651;-5.7122,-.8717,-3.3494;6.1486,-4.5006,.9465;.194,2.2305,-.2257;1.5305,1.824,.4668;.6196,1.2958,1.6066;-1.8873,1.5995,1.1314;-2.6523,1.5221,.017;-2.1359,1.6037,-1.4067;-4.1438,1.3666,.1115;-2.422,1.5357,2.577;3.7508,.9826,-.1283;4.5065,-.2494,-.6059;-5.2405,-.8116,-1.2557;4.6192,-1.3838,.317;3.9493,-1.4668,1.5111;-6.2735,-3.0639,-.6641;5.3963,-3.3623,.9387;5.5451,.7563,-3.7501;1.9969,-.0322,-.4329;5.8163,-5.2847,1.4898;6.5403,-4.753,.0483;.0764,3.2915,-.4561;2.1402,2.6828,.7512;-2.3396,2.5953,-1.8284;-2.6749,.8842,-2.0305;-4.6466,1.7137,-.7922;-4.5512,1.8633,.9874;3.2415,-.7788,1.9514;-6.8495,-2.6825,.1815;-6.8856,-3.749,-1.248;-5.3842,-3.5829,-.2996;6.6264,.6622,-3.6096;5.1723,-.0969,-4.3253;5.3193,1.6852,-4.2759; g16 Output=mol.log NProcShared=12 Mem=12Gb #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 587 A 587 A 1108 587 3837.2607435877 49 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 0 494.4234999999998 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0.02181 0.02459 1.99236 0.90513 1.07399 0.87003 0.92486 1.05519 0.64865 0.54505 0.46305 -0.01416 -0.00845 -0.00241 0.00163 0.00681 0.00903 1.99250 0.89279 0.95804 0.89812 1.01883 1.05376 0.60917 0.55330 0.62451 -0.01134 -0.00663 -0.01187 0.00491 0.00445 0.00564 1.99244 0.89006 0.89786 0.92654 1.05421 1.06111 0.53421 0.58034 0.67700 -0.00525 -0.00934 -0.01423 0.00608 0.00405 0.00345 1.99243 0.90234 1.06400 0.93070 0.87694 1.06212 0.63665 0.46584 0.57538 -0.01251 -0.00309 -0.01136 0.00796 0.00223 0.00796 1.99250 0.91496 1.07847 0.97510 0.81556 0.99187 0.63488 0.54557 0.40441 -0.01143 -0.00327 0.01644 0.00558 0.00833 0.01160 1.99176 0.77551 0.81674 0.92956 0.78155 0.91663 0.28746 0.61686 0.35102 0.01194 -0.02397 -0.00450 0.00927 0.01364 0.00367 1.99162 0.76623 0.80445 0.80693 0.95088 0.83866 0.29182 0.38204 0.66417 0.00414 -0.00230 -0.02285 0.00797 0.00591 0.00229 1.99252 0.84048 0.78045 0.76858 0.74833 1.01818 0.43765 0.34753 0.26594 -0.01902 -0.01330 0.00407 0.00745 0.01499 0.01723 1.99166 0.78735 0.90117 0.83817 0.78845 0.79489 0.52732 0.34901 0.29736 -0.01798 0.00341 0.01133 0.00761 0.01079 0.01651 1.99221 0.79650 0.78944 0.75496 0.88662 1.03021 0.46897 0.34599 0.42896 -0.01436 -0.00522 -0.01417 0.00693 0.00740 0.01000 1.99235 0.82383 0.74670 0.87613 0.75011 0.99975 0.46470 0.46321 0.24283 -0.01607 -0.01219 0.00011 0.00973 0.00820 0.01529 1.99249 0.85304 0.76541 0.88890 0.67237 0.89591 0.45012 0.38385 0.16685 -0.01663 -0.00659 0.00921 0.01001 0.01401 0.01642 1.99250 0.85440 0.68699 0.69397 0.93637 0.90585 0.39096 0.19611 0.42342 -0.01192 0.00492 -0.01202 0.01204 0.01186 0.02216 1.99163 0.76427 0.92217 0.81463 0.82564 0.86698 0.60488 0.40969 0.43940 -0.01665 -0.00538 -0.00966 0.00630 0.00278 0.00758 1.99235 0.69448 0.68377 0.69921 0.64072 0.55757 0.26100 0.31673 0.18785 -0.00543 -0.00121 0.00514 0.00530 0.01307 0.01607 1.99271 0.69018 0.70118 0.70306 0.67892 0.57221 0.18143 0.27403 0.24600 0.00219 -0.00372 -0.00837 0.01570 0.01444 0.00730 1.99218 0.72825 0.67789 0.55397 0.72066 0.28583 0.11888 0.23263 0.02139 -0.00282 -0.02040 0.01642 0.01583 0.04041 0.01752 1.99192 0.72593 0.65527 0.57628 0.79895 0.45148 0.07534 0.33423 0.13883 0.00558 -0.02232 0.00524 0.01111 0.01331 0.00685 1.99195 0.69881 0.71580 0.63237 0.72080 0.48322 0.16909 0.42471 0.11779 0.00239 -0.02201 0.00227 0.00458 0.01162 0.00602 1.99224 0.68542 0.61189 0.73225 0.71893 0.66907 0.29265 0.36262 0.32329 -0.00302 -0.00942 -0.00464 0.00673 0.00749 0.01051 1.99224 0.69222 0.72132 0.58510 0.75165 0.66848 0.31288 0.31200 0.33318 -0.00382 -0.00442 -0.00844 0.00770 0.00956 0.00564 1.99211 0.71459 0.63761 0.63601 0.66223 0.29870 0.12894 0.15852 0.16742 0.00248 0.00232 0.00462 0.02489 0.02423 0.02365 1.99219 0.72278 0.70567 0.73828 0.53601 0.32197 0.05013 0.05586 0.26165 0.01192 0.01643 -0.02872 0.03312 0.01674 0.01580 1.99195 0.71932 0.64790 0.69346 0.73511 0.41858 0.29113 0.24074 0.06352 -0.01558 -0.00477 0.00434 0.00653 0.01258 0.01602 1.99180 0.72186 0.61477 0.66828 0.75094 0.37239 0.32446 0.14231 0.07868 -0.01771 0.00420 0.01561 0.01224 0.01390 0.01711 1.99179 0.71903 0.65026 0.67355 0.74182 0.36786 0.23907 0.15753 0.12231 -0.01076 -0.00316 0.00118 0.00992 0.01114 0.01539 1.99197 0.70587 0.68718 0.65759 0.70002 0.61706 0.40192 0.32278 0.27525 -0.01229 -0.00588 -0.00123 0.00506 0.00818 0.00877 1.99181 0.69516 0.74805 0.68561 0.67896 0.55497 0.32702 0.25671 0.23426 -0.01034 -0.00934 -0.00745 0.00852 0.00972 0.01453 1.99189 0.72523 0.62653 0.68678 0.68447 0.34722 0.26278 0.15231 0.19032 -0.00983 0.00324 0.00620 0.01413 0.01651 0.01626 1.99188 0.70307 0.71945 0.74589 0.59062 0.52925 0.28297 0.30071 0.16339 -0.00471 -0.00860 -0.00174 0.00349 0.01151 0.01368 0.51156 0.18047 0.00516 0.01349 0.00727 0.51513 0.18702 0.00670 0.00916 0.00975 0.50905 0.18474 0.00787 0.00557 0.01196 0.53637 0.31761 0.00223 0.00694 0.00268 0.52632 0.29733 0.00380 0.00645 0.00232 0.52982 0.32615 0.00265 0.00569 0.00370 0.52255 0.29876 0.00380 0.00573 0.00306 0.52908 0.31929 0.00384 0.00239 0.00628 0.52175 0.28907 0.00268 0.00376 0.00666 0.51701 0.29035 0.00603 0.00527 0.00280 0.52915 0.30719 0.00370 0.00293 0.00507 0.52963 0.31712 0.00400 0.00512 0.00262 0.53014 0.30774 0.00642 0.00267 0.00254 0.53633 0.34452 0.00764 0.00236 0.00147 0.53631 0.34517 0.00266 0.00661 0.00220 0.53670 0.33953 0.00273 0.00523 0.00340 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 S S S O O O O O N N N N N N N N N 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 0.063507 0.201095 0.209878 -0.470754 -0.586173 -0.598537 -0.497586 -0.380572 -0.477146 -0.491944 -0.211082 -0.307057 -0.484450 -0.364692 -0.095375 -0.107613 -0.624246 -0.066616 -0.067264 0.601344 0.232007 0.040611 -0.396019 -0.375283 0.521679 0.550163 0.179172 0.289161 0.313078 -0.362242 -0.178156 0.285981 -0.040840 0.282039 0.272250 0.280816 0.134173 0.163790 0.131994 0.166088 0.139105 0.176078 0.178538 0.151959 0.141509 0.150487 0.107672 0.107043 0.112429 -1.00000 8.0655 9.2045 6.2215 13.7288 -277.4273 -206.7033 -262.1850 16.0382 0.9594 -38.7774 -28.6554 42.0685 -13.4131 16.0382 0.9594 -38.7774 153.0784 146.5514 126.4760 81.4953 145.0243 -115.6711 221.0068 59.8109 0.3780 85.3347 -23772.5431 -4022.9351 -4510.3023 813.1883 1049.9120 468.8534 -355.8747 260.6097 -369.7090 -3806.0001 -4952.1549 -1639.5336 -710.8854 -55.1286 -3.0740 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GECKO GMALLOCI 2021-12-10T00:00:00.000 0 partial charges -1 1 Version=ES64L-G16RevA.03 State=1-A HF=-2682.7419324 RMSD=7.754e-09 Dipole=3.0990391,-3.4129919,-2.814583 Quadrupole=-22.1887944,41.2784654,-19.089671,-4.8159779,-4.7216291,-20.3428056 PG=C01 [X(C16H16N9O5S3)] 0 -0.350164 1.223146 -1.659243 0 -4.670973 -0.411021 0.357575 0 4.34145 -2.960632 2.314045 0 0.804123 0.617246 2.593497 0 -1.799895 2.232303 3.41041 0 -3.439882 0.812597 2.76158 0 4.341508 1.980586 0.267512 0 4.871927 0.859755 -2.492029 0 -0.505309 1.822243 0.993259 0 2.392981 0.853878 -0.146254 0 5.101796 -0.29729 -1.74896 0 -5.893336 -1.962752 -1.537802 0 5.434041 -2.460318 -0.001631 0 -5.118792 -0.11884 -2.385268 0 -6.175634 -1.975411 -2.865115 0 -5.712214 -0.871719 -3.34939 0 6.148643 -4.500621 0.94648 0 0.193959 2.230518 -0.225726 0 1.530521 1.823963 0.466835 0 0.619545 1.295782 1.606614 0 -1.887276 1.599456 1.131433 0 -2.652274 1.522129 0.01703 0 -2.135871 1.603742 -1.406684 0 -4.143809 1.366612 0.111517 0 -2.422022 1.535672 2.577043 0 3.750796 0.982633 -0.128326 0 4.506527 -0.249395 -0.605865 0 -5.240528 -0.811555 -1.255745 0 4.619205 -1.383833 0.316952 0 3.949328 -1.466793 1.511141 0 -6.27348 -3.063926 -0.664055 0 5.396286 -3.362325 0.938665 0 5.54509 0.756347 -3.750057 0 1.996917 -0.032228 -0.432903 0 5.816338 -5.284681 1.489831 0 6.540344 -4.752974 0.048259 0 0.076387 3.291447 -0.456147 0 2.140243 2.682814 0.75117 0 -2.339632 2.595299 -1.828428 0 -2.674889 0.884243 -2.03052 0 -4.646563 1.713698 -0.792172 0 -4.551193 1.863322 0.987355 0 3.241469 -0.778797 1.951359 0 -6.849475 -2.682468 0.18146 0 -6.885609 -3.749027 -1.247974 0 -5.384194 -3.582926 -0.299634 0 6.626369 0.662153 -3.609595 0 5.172259 -0.096852 -4.325292 0 5.319283 1.685231 -4.275861