Gaussian 16 4-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 50 50 114 114 570 (6D, 7F) 6-31G(d,p) 144 C1[X(C22H18N4O6)] 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 416.25859999999966 -2 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;7;8;9;10;1;2;3;4;5;6;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.437,8.737,.516;-.438,6.558,2.498;-.848,-3.523,-.993;-2.961,-2.249,.993;-1.348,-1,1.967;4.306,-8.2,2.093;-1.374,6.685,-.248;.952,8.279,1.83;.103,-.956,-.416;-1.272,-4.645,-1.678;.001,6.949,.084;.504,8.273,-.463;.142,7.25,1.627;-1.169,4.167,-.34;-1.84,5.499,-.356;-.06,1.56,-.336;-1.321,-1.229,-.444;-1.751,3.133,.411;-.024,3.874,-1.1;-1.202,1.852,.429;.526,2.596,-1.086;-1.591,-2.365,-1.422;.591,.224,-.376;-1.924,-1.543,.992;.55,-5.971,-.53;.953,-7.321,-.416;1.272,-4.986,.177;2.741,-6.699,1.082;-.599,-5.712,-1.408;2.028,-7.684,.379;2.355,-5.356,.97;3.89,-7.061,1.934;.694,6.127,-.139;1.027,8.215,-1.424;-.352,8.962,-.558;-2.927,5.432,-.486;-1.905,-.368,-.809;-2.638,3.343,1.003;.426,4.641,-1.722;-1.62,1.079,1.065;1.414,2.389,-1.678;-2.657,-2.598,-1.409;-1.277,-2.102,-2.44;1.685,.282,-.427;.406,-8.085,-.961;.989,-3.947,.097;-.979,-6.579,-1.946;2.334,-8.721,.468;2.91,-4.594,1.511;4.378,-6.205,2.444; g16 /usr/local/g16/l1.exe "/home/sgervasoni/terizidone_-2/chgs/Gau-20221.inp" -scrdir="/home/sgervasoni/terizidone_-2/chgs/" NProcShared=64 Mem=54Gb #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 570 A 570 A 1022 570 2782.5867750256 50 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 0 416.25859999999966 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0.00011 -0.01928 -0.00628 0.00672 0.01061 0.00492 1.99199 0.71064 0.74752 0.61629 0.71116 0.51876 0.19556 0.37953 0.24924 -0.00161 -0.01869 -0.00526 0.00600 0.01180 0.00440 1.99204 0.71441 0.76083 0.58666 0.72241 0.54029 0.18673 0.35033 0.26362 -0.00107 -0.01899 -0.00545 0.00575 0.01108 0.00463 1.99195 0.71140 0.75597 0.61135 0.70318 0.52101 0.19754 0.38498 0.25553 0.00013 -0.01963 -0.00615 0.00727 0.01023 0.00484 1.99216 0.71144 0.58948 0.70796 0.74010 0.47372 0.13973 0.25820 0.24653 0.00067 -0.00487 -0.00481 0.01434 0.00970 0.00729 1.99186 0.72225 0.73998 0.70033 0.59234 0.43109 0.17728 0.23478 0.34962 0.01244 -0.00538 -0.02234 0.01378 0.01010 0.00592 1.99211 0.71782 0.56412 0.68334 0.66964 0.27799 0.22326 0.06490 0.15722 -0.01455 0.01613 0.00459 0.02494 0.01339 0.03265 1.99195 0.71669 0.76313 0.73941 0.56905 0.48013 0.10666 0.12329 0.37224 0.00148 0.00351 -0.02203 0.01164 0.00602 0.00605 1.99195 0.71157 0.74829 0.74549 0.57969 0.52759 0.19622 0.20792 0.42713 -0.00031 -0.00154 -0.02317 0.01294 0.00473 0.00421 1.99198 0.71533 0.77972 0.73857 0.55207 0.53903 0.26123 0.16599 0.38160 0.00019 -0.00099 -0.02282 0.01139 0.00312 0.00517 1.99192 0.70985 0.76698 0.73443 0.59899 0.49127 0.10336 0.13372 0.40623 0.00169 0.00198 -0.02191 0.01246 0.00648 0.00417 1.99173 0.71725 0.73753 0.72033 0.61319 0.41851 0.13848 0.20655 0.40514 0.00090 -0.00000 -0.02378 0.01944 0.00785 0.00538 1.99196 0.71233 0.75294 0.75336 0.56784 0.52698 0.21840 0.19112 0.40046 0.00020 -0.00069 -0.02287 0.01112 0.00275 0.00622 1.99198 0.71465 0.75640 0.75221 0.55762 0.53525 0.18609 0.23200 0.41013 -0.00035 -0.00137 -0.02333 0.01277 0.00507 0.00417 1.99204 0.73401 0.73843 0.73328 0.48632 0.44370 0.08759 0.20404 0.30591 0.01018 -0.00495 -0.02595 0.03543 0.01463 0.00487 0.53890 0.37100 0.00587 0.00290 0.00320 0.54595 0.40907 0.00239 0.00175 0.00732 0.54042 0.39717 0.00454 0.00432 0.00233 0.54296 0.39253 0.00141 0.00728 0.00297 0.53553 0.37838 0.00611 0.00320 0.00264 0.53845 0.36934 0.00248 0.00385 0.00644 0.54022 0.37741 0.00480 0.00297 0.00523 0.52194 0.32223 0.00596 0.00239 0.00599 0.54103 0.39513 0.00252 0.00412 0.00618 0.53388 0.34411 0.00146 0.00640 0.00415 0.54443 0.38931 0.00185 0.00221 0.00724 0.54385 0.39222 0.00143 0.00676 0.00343 0.54067 0.38004 0.00449 0.00537 0.00301 0.52261 0.28101 0.00921 0.00250 0.00242 0.54157 0.37207 0.00493 0.00411 0.00320 0.53594 0.36488 0.00802 0.00235 0.00262 0.53665 0.35365 0.00469 0.00529 0.00284 0.54255 0.39807 0.00494 0.00459 0.00176 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 50 O 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 C C H H H H H H H H H H H H H H H H H H -0.464426 -0.618365 -0.378267 -0.615141 -0.604288 -0.458735 -0.353968 -0.336052 -0.349814 -0.134526 -0.067455 0.106045 0.508463 0.122572 0.027860 0.081463 -0.087343 -0.128387 -0.117338 -0.113279 -0.129602 0.118345 0.045966 0.572430 0.130791 -0.132707 -0.121577 0.058374 0.041511 -0.112131 -0.133301 0.240487 0.078131 0.033529 0.051220 0.052847 0.074137 0.079448 0.069361 0.141488 0.051018 0.110011 0.054958 0.052297 0.066420 0.182254 0.074121 0.086191 0.096875 0.048091 -2.00000 19.7191 -3.9751 -11.9558 23.4006 -551.4812 -233.5837 -217.0871 42.5567 16.4470 3.0967 -217.4305 100.4670 116.9635 42.5567 16.4470 3.0967 1445.7177 -41.4480 -51.5649 1.1562 -786.4240 -242.2645 27.5209 21.8520 -34.8407 60.8106 -57047.2265 -3817.8146 -1412.6116 954.6182 881.6599 18.1330 28.6340 96.9038 31.3137 -8865.3911 -6330.7648 -879.7526 -389.1533 -69.4832 163.2653 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2025-12-04T00:00:00.000 0 partial charges -2 1 Version=ES64L-G16RevA.03 State=1-A HF=-1519.4217244 RMSD=2.081e-09 Dipole=1.4332289,-7.604443,-4.9877691 Quadrupole=77.3370089,-163.5307394,86.1937304,4.4753244,-0.2219588,-26.385127 PG=C01 [X(C22H18N4O6)] 0 1.437 8.737 0.516 0 -0.438 6.558 2.498 0 -0.848 -3.523 -0.993 0 -2.961 -2.249 0.993 0 -1.348 -1. 1.967 0 4.306 -8.2 2.093 0 -1.374 6.685 -0.248 0 0.952 8.279 1.83 0 0.103 -0.956 -0.416 0 -1.272 -4.645 -1.678 0 0.001 6.949 0.084 0 0.504 8.273 -0.463 0 0.142 7.25 1.627 0 -1.169 4.167 -0.34 0 -1.84 5.499 -0.356 0 -0.06 1.56 -0.336 0 -1.321 -1.229 -0.444 0 -1.751 3.133 0.411 0 -0.024 3.874 -1.1 0 -1.202 1.852 0.429 0 0.526 2.596 -1.086 0 -1.591 -2.365 -1.422 0 0.591 0.224 -0.376 0 -1.924 -1.543 0.992 0 0.55 -5.971 -0.53 0 0.953 -7.321 -0.416 0 1.272 -4.986 0.177 0 2.741 -6.699 1.082 0 -0.599 -5.712 -1.408 0 2.028 -7.684 0.379 0 2.355 -5.356 0.97 0 3.89 -7.061 1.934 0 0.694 6.127 -0.139 0 1.027 8.215 -1.424 0 -0.352 8.962 -0.558 0 -2.927 5.432 -0.486 0 -1.905 -0.368 -0.809 0 -2.638 3.343 1.003 0 0.426 4.641 -1.722 0 -1.62 1.079 1.065 0 1.414 2.389 -1.678 0 -2.657 -2.598 -1.409 0 -1.277 -2.102 -2.44 0 1.685 0.282 -0.427 0 0.406 -8.085 -0.961 0 0.989 -3.947 0.097 0 -0.979 -6.579 -1.946 0 2.334 -8.721 0.468 0 2.91 -4.594 1.511 0 4.378 -6.205 2.444