Gaussian 16 10-Dec-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 49 49 119 119 563 (6D, 7F) 6-31G(d,p) 141 C1[X(C20H18N4O5S2)] 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 440.3677999999997 0 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;8;9;10;11;3;4;5;6;7;1;2;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nS0S0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5003,-1.6372,-1.3047;-7.4853,-1.2021,1.4164;-1.7602,2.5287,.3231;.5738,3.3116,-1.4807;2.4444,2.9441,-.258;-4.3483,-1.1878,1.5953;7.3243,-.886,2.6431;-.1752,.7732,-.0805;-3.1914,-.3402,-.1758;4.2185,.0221,-1.1179;8.515,-1.7334,.8954;-.6438,-.5921,.1829;-2.026,.0048,.5867;-1.3812,1.3838,.2706;1.0044,1.1092,-.7433;1.7314,.1231,-1.3321;1.3199,-1.3348,-1.4202;3.0505,.4567,-1.9762;1.3692,2.6092,-.828;-4.2877,-.9212,.3979;-5.429,-1.2533,-.5646;5.0206,-.9895,-1.5102;4.421,.6685,.0566;-6.7709,-.7457,-.1156;6.0851,-1.3933,-.7218;5.4693,.2946,.8766;6.3271,-.7404,.4907;-7.6248,.0632,-.8195;-8.857,.3222,-.1422;7.4415,-1.1218,1.4429;-8.9308,-.2997,1.0722;-.0988,-1.0627,1.005;-2.2646,-.144,1.6411;1.8106,-1.9494,-.6568;1.6093,-1.7445,-2.3928;-3.2097,-.1248,-1.163;3.1818,-.0487,-2.9346;3.1759,1.5286,-2.1176;-5.2307,-.8638,-1.5666;-5.4393,-2.3484,-.6464;4.7876,-1.4596,-2.4566;3.7217,1.4823,.2642;6.6905,-2.2245,-1.0611;5.628,.8051,1.818;-7.3813,.4566,-1.8006;-9.6473,.9452,-.5451;-9.7316,-.269,1.7982;9.2933,-1.9499,1.5024;8.6842,-1.7491,-.0987; 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 563 A 563 A 1042 563 3169.2533909905 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 0 440.3677999999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;8;9;10;11;3;4;5;6;7;1;2;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nS0S0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5003,-1.6372,-1.3047;-7.4853,-1.2021,1.4164;-1.7602,2.5287,.3231;.5738,3.3116,-1.4807;2.4444,2.9441,-.258;-4.3483,-1.1878,1.5953;7.3243,-.886,2.6431;-.1752,.7732,-.0805;-3.1914,-.3402,-.1758;4.2185,.0221,-1.1179;8.515,-1.7334,.8954;-.6438,-.5921,.1829;-2.026,.0048,.5867;-1.3812,1.3838,.2706;1.0044,1.1092,-.7433;1.7314,.1231,-1.3321;1.3199,-1.3348,-1.4202;3.0505,.4567,-1.9762;1.3692,2.6092,-.828;-4.2877,-.9212,.3979;-5.429,-1.2533,-.5646;5.0206,-.9895,-1.5102;4.421,.6685,.0567;-6.7709,-.7457,-.1156;6.0851,-1.3933,-.7218;5.4693,.2946,.8766;6.3271,-.7404,.4907;-7.6248,.0632,-.8195;-8.857,.3222,-.1422;7.4415,-1.1218,1.4429;-8.9308,-.2997,1.0722;-.0988,-1.0627,1.005;-2.2646,-.144,1.6411;1.8106,-1.9494,-.6568;1.6093,-1.7445,-2.3928;-3.2097,-.1248,-1.163;3.1818,-.0487,-2.9346;3.1759,1.5286,-2.1176;-5.2307,-.8638,-1.5666;-5.4393,-2.3484,-.6464;4.7876,-1.4596,-2.4566;3.7217,1.4823,.2642;6.6905,-2.2245,-1.0611;5.628,.8051,1.818;-7.3813,.4566,-1.8006;-9.6473,.9452,-.5451;-9.7316,-.269,1.7982;9.2933,-1.9499,1.5024;8.6842,-1.7491,-.0987; 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0.00182 -0.00571 -0.00894 0.00994 0.00792 0.00688 1.99194 0.71096 0.68740 0.64864 0.75537 0.53724 0.29159 0.34307 0.19419 -0.00921 -0.01556 -0.00020 0.00492 0.00930 0.00788 1.99198 0.71660 0.67996 0.63081 0.77370 0.56506 0.22965 0.29028 0.27129 -0.00850 -0.01540 0.00030 0.00552 0.00838 0.00642 1.99196 0.72375 0.67906 0.62253 0.76201 0.48581 0.24087 0.29078 0.10620 -0.00600 -0.01313 0.00165 0.00563 0.01059 0.00856 1.99189 0.71089 0.71592 0.69040 0.66768 0.48915 0.22800 0.26177 0.31754 -0.00446 -0.00846 -0.01276 0.00816 0.00792 0.00702 1.99186 0.71109 0.71428 0.69588 0.66379 0.48857 0.24529 0.24553 0.29892 -0.00369 -0.00796 -0.01247 0.00945 0.00640 0.00563 1.99198 0.72535 0.67926 0.57121 0.73171 0.27907 0.12767 0.26168 0.00508 -0.00337 -0.02274 0.01274 0.01029 0.04166 0.02684 1.99195 0.70581 0.66235 0.68181 0.69201 0.60020 0.27443 0.31937 0.37448 -0.00132 -0.00707 -0.01109 0.00854 0.00743 0.00545 0.53492 0.30712 0.00337 0.00468 0.00379 0.52401 0.28780 0.00231 0.00387 0.00646 0.53051 0.32330 0.00313 0.00562 0.00329 0.53068 0.33356 0.00270 0.00226 0.00727 0.51465 0.18069 0.00419 0.00960 0.01227 0.53845 0.33112 0.00184 0.00213 0.00774 0.52181 0.26626 0.00176 0.00807 0.00287 0.53441 0.34323 0.00224 0.00466 0.00508 0.52513 0.30703 0.00228 0.00649 0.00341 0.53235 0.29190 0.00215 0.00214 0.00865 0.49350 0.25796 0.00626 0.00673 0.00296 0.53326 0.32202 0.00422 0.00486 0.00407 0.52445 0.28638 0.00215 0.00220 0.00897 0.53457 0.36552 0.00247 0.00529 0.00550 0.53425 0.36093 0.00542 0.00527 0.00261 0.52889 0.33430 0.00580 0.00263 0.00508 0.50482 0.16829 0.01021 0.00864 0.00656 0.51305 0.18180 0.00473 0.00785 0.01338 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 O O O O O N N N N C 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 H 0.114280 0.273987 -0.416723 -0.525314 -0.588088 -0.498985 -0.474566 -0.508544 -0.510314 -0.405403 -0.612196 -0.070158 -0.059405 0.583068 0.283957 0.013248 -0.398645 -0.161926 0.513309 0.602323 -0.311503 0.164285 0.178150 -0.131888 -0.157530 -0.146047 0.089735 -0.070658 -0.052566 0.561579 -0.304343 0.146117 0.175556 0.134151 0.123535 0.278605 0.118730 0.199226 0.110380 0.155656 0.162802 0.232583 0.131562 0.175853 0.086657 0.091515 0.123291 0.301474 0.279186 -0.00000 -14.8165 -9.0776 8.9811 19.5600 -80.8609 -232.9536 -188.9100 29.8462 -23.7034 3.8352 86.7139 -65.3788 -21.3352 29.8462 -23.7034 3.8352 -879.3514 -128.8391 23.0598 -11.9623 -81.5354 211.1438 -15.9646 8.8025 36.4703 33.9647 -19944.8946 -2994.5238 -1483.3431 1904.3564 -1388.8158 256.3600 72.4365 -188.4973 -28.4920 -5217.0935 -5195.5559 -712.6173 -143.9818 -53.3324 -55.7178 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-2164.4355381 RMSD=3.582e-09 Dipole=5.8154007,-4.6251317,-2.0024286 Quadrupole=64.4037566,-46.0761584,-18.3275983,-26.608078,-9.2744074,9.9511504 PG=C01 [X(C20H18N4O5S2)] 0 -0.500324 -1.637162 -1.304716 0 -7.48529 -1.202143 1.416439 0 -1.760228 2.528696 0.323101 0 0.573758 3.311608 -1.48071 0 2.444399 2.944128 -0.258044 0 -4.348329 -1.18777 1.595328 0 7.324316 -0.886002 2.643124 0 -0.175234 0.773163 -0.080545 0 -3.191403 -0.340153 -0.175838 0 4.218473 0.02206 -1.117944 0 8.514957 -1.73341 0.895392 0 -0.64375 -0.592134 0.182851 0 -2.025958 0.004841 0.586732 0 -1.38119 1.38384 0.270607 0 1.004423 1.109213 -0.743341 0 1.731396 0.12314 -1.332144 0 1.319908 -1.334819 -1.420205 0 3.050474 0.456732 -1.976182 0 1.369181 2.609221 -0.827958 0 -4.287686 -0.921177 0.397906 0 -5.42898 -1.253338 -0.564565 0 5.020607 -0.989476 -1.510208 0 4.420989 0.668455 0.056654 0 -6.770901 -0.74565 -0.11557 0 6.085127 -1.39331 -0.721817 0 5.469315 0.294609 0.876584 0 6.32715 -0.740443 0.490694 0 -7.624777 0.063159 -0.819489 0 -8.856955 0.322221 -0.142183 0 7.441508 -1.121781 1.442938 0 -8.930766 -0.299663 1.072177 0 -0.098776 -1.062694 1.004986 0 -2.264599 -0.143955 1.641139 0 1.810617 -1.949424 -0.656773 0 1.609328 -1.744512 -2.392818 0 -3.20974 -0.124768 -1.162981 0 3.181841 -0.048689 -2.934624 0 3.175893 1.528626 -2.117553 0 -5.230693 -0.863764 -1.566596 0 -5.439273 -2.348403 -0.646391 0 4.787568 -1.459641 -2.45659 0 3.721688 1.482284 0.264174 0 6.690543 -2.224475 -1.06113 0 5.627971 0.805104 1.817959 0 -7.381297 0.456584 -1.80059 0 -9.647309 0.945211 -0.545051 0 -9.731565 -0.26896 1.798181 0 9.29332 -1.949859 1.502366 0 8.684173 -1.749117 -0.098678