Gaussian 16 2-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 49 49 120 120 563 (6D, 7F) 6-31G(d,p) 141 C1[X(C18H18N6O5S2)] 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 0 1 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g16 /usr/local/g16/l1.exe "/home/sgervasoni/cephalosporins/cefatrizine_0/chgs/Gau-18502.inp" -scrdir="/home/sgervasoni/cephalosporins/cefatrizine_0/chgs/" 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 1042 563 3332.8716040189 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 0 444.3597999999997 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0.00215 0.00797 0.52802 0.28965 0.00327 0.00490 0.00429 0.50869 0.16955 0.00520 0.01002 0.01071 0.51947 0.29322 0.00317 0.00650 0.00313 0.52920 0.32315 0.00222 0.00237 0.00745 0.53225 0.33751 0.00244 0.00526 0.00459 0.52025 0.28217 0.00383 0.00693 0.00241 0.53160 0.28691 0.00229 0.00202 0.00748 0.49611 0.12696 0.00409 0.00892 0.01027 0.49491 0.13810 0.00974 0.00951 0.00412 0.53651 0.34259 0.00280 0.00213 0.00802 0.53363 0.32780 0.00268 0.00527 0.00516 0.53114 0.32499 0.00276 0.00561 0.00471 0.53437 0.34106 0.00298 0.00203 0.00806 0.53333 0.33612 0.00615 0.00189 0.00517 0.51654 0.16659 0.00586 0.01047 0.00848 0.49068 0.13719 0.01000 0.00719 0.02210 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 H 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 0.031832 0.181974 -0.446396 -0.589194 -0.535891 -0.586120 -0.534003 -0.462810 -0.483173 -0.518412 0.355608 -0.315522 -0.109516 -0.276813 -0.060934 -0.092091 0.584389 0.225957 0.051912 -0.398827 -0.373389 0.653725 0.520479 -0.190670 0.101804 -0.126599 -0.126131 0.029492 -0.092255 -0.120121 0.346925 0.047279 0.144380 0.169869 0.295829 0.174502 0.135612 0.117939 0.184412 0.169709 0.353653 0.343623 0.107954 0.125462 0.130791 0.111502 0.117347 0.292069 0.332838 -0.00000 -33.5346 12.1797 -0.7519 35.6859 -116.7065 -232.8371 -173.9832 44.6914 -31.4189 -10.0954 57.8024 -58.3281 0.5257 44.6914 -31.4189 -10.0954 -987.3464 283.0912 5.2545 -263.9050 -5.8143 68.6013 -85.7499 27.0667 -68.6164 75.1446 -13615.2958 -7351.9462 -972.9597 812.7066 -769.1115 386.7934 -324.2483 -46.2481 -61.9543 -4256.4520 -2569.6644 -1165.4316 -479.9125 -63.8647 -54.2217 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALILEO SGERVASONI 2025-12-02T00:00:00.000 0 partial charges 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-2197.6393072 RMSD=7.754e-09 Dipole=12.7166234,5.906882,0.7175914 Quadrupole=49.0762938,-48.7018082,-0.3744856,-24.7323732,-23.5469901,3.6597034 PG=C01 [X(C18H18N6O5S2)] 0 -0.066 0.266 0.836 0 -4.756 -0.225 -0.909 0 0.269 -3.603 -1.349 0 -2.366 -4.541 0.186 0 4.242 -2.102 0.743 0 -3.899 -3.197 -0.799 0 4.243 4.96 0.785 0 -0.671 -2.362 0.465 0 2.344 -1.391 -0.319 0 5.922 -0.971 -0.874 0 5.971 -1.517 0.005 0 -4.453 2.267 0.247 0 -5.097 3.431 0.162 0 -6.151 3.465 -0.645 0 0.25 -1.503 1.206 0 1.424 -2.193 0.443 0 0.298 -2.905 -0.361 0 -2.066 -2.201 0.357 0 -2.621 -1.032 0.755 0 -1.853 0.167 1.278 0 -4.112 -0.833 0.739 0 3.673 -1.406 -0.099 0 -2.85 -3.433 -0.142 0 4.504 -0.43 -0.961 0 4.427 0.996 -0.464 0 4.262 2.045 -1.381 0 4.528 1.297 0.903 0 -5.157 1.464 -0.564 0 4.201 3.364 -0.949 0 4.473 2.615 1.344 0 4.308 3.655 0.418 0 -6.214 2.219 -1.12 0 0.221 -1.666 2.285 0 2.003 -2.862 1.08 0 1.972 -0.785 -1.04 0 -2.299 1.084 0.881 0 -1.94 0.224 2.37 0 -4.424 -0.096 1.481 0 -4.64 -1.769 0.895 0 4.206 -0.483 -2.009 0 6.145 -1.605 -1.647 0 6.617 -0.221 -0.864 0 4.18 1.828 -2.442 0 4.648 0.502 1.632 0 4.071 4.177 -1.654 0 4.553 2.837 2.404 0 -6.984 1.916 -1.813 0 -4.807 4.238 0.697 0 4.324 5.038 1.746