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g16 /usr/local/g16/l1.exe "/home/sgervasoni/quinupristin_+1/chgs/Gau-4784.inp" -scrdir="/home/sgervasoni/quinupristin_+1/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 Stoichiometry C53H68N9O10S(1+) Framework group C1[X(C53H68N9O10S)] Deg. of freedom 417 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 1439 A 1439 A 2544 1439 13491.9530187575 141 1.00e+00 60 T 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 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 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 0 954.6864000000014 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0.69668 0.70038 0.70250 0.70935 0.71080 0.71558 0.71638 0.71680 0.71981 0.72190 0.72434 0.72580 0.72830 0.72947 0.73238 0.73659 0.73792 0.73946 0.74059 0.74263 0.74592 0.74730 0.75030 0.75130 0.75159 0.75378 0.75512 0.75746 0.75821 0.76017 0.76193 0.76563 0.76815 0.76939 0.77169 0.77395 0.77507 0.77758 0.77913 0.78080 0.78098 0.78364 0.78609 0.78910 0.78989 0.79185 0.79294 0.79631 0.79954 0.80207 0.80542 0.80714 0.81023 0.81259 0.81384 0.81765 0.81928 0.82027 0.82155 0.82307 0.82513 0.82991 0.83313 0.83533 0.83846 0.84077 0.84117 0.84229 0.84529 0.84624 0.84885 0.84925 0.85197 0.85630 0.85899 0.86335 0.86457 0.86632 0.86704 0.87081 0.87480 0.87565 0.87699 0.87785 0.88090 0.88216 0.88443 0.88705 0.88913 0.88995 0.89141 0.89524 0.89900 0.90052 0.90907 0.90972 0.91024 0.91386 0.91692 0.92015 0.92361 0.92610 0.92816 0.93014 0.93252 0.93463 0.93716 0.93944 0.94515 0.95108 0.95179 0.95795 0.96232 0.96369 0.96768 0.96840 0.97095 0.97319 0.97669 0.97801 0.98418 0.98680 0.99157 0.99523 0.99994 1.00216 1.01042 1.01465 1.01793 1.02305 1.02560 1.02758 1.03031 1.03442 1.03687 1.04420 1.04870 1.05079 1.05228 1.05493 1.06135 1.06387 1.06728 1.07135 1.07402 1.07497 1.07916 1.08323 1.08810 1.08982 1.09799 1.10355 1.10408 1.10562 1.11189 1.11259 1.11768 1.12090 1.12769 1.13052 1.13192 1.14345 1.14524 1.14805 1.14908 1.15488 1.15937 1.16101 1.16678 1.16953 1.17027 1.17329 1.18118 1.18467 1.19200 1.19761 1.20145 1.20717 1.20941 1.21306 1.21544 1.22502 1.22622 1.22794 1.23295 1.24281 1.24526 1.25078 1.25688 1.26251 1.26443 1.27294 1.27358 1.27874 1.28018 1.28331 1.29120 1.29802 1.30101 1.30431 1.31182 1.31297 1.31547 1.32441 1.32811 1.33105 1.33542 1.33846 1.34033 1.34061 1.34484 1.34619 1.34860 1.35399 1.35647 1.35653 1.35945 1.36049 1.36397 1.36857 1.37093 1.37324 1.37639 1.38000 1.38222 1.38363 1.39026 1.39154 1.39669 1.40067 1.40409 1.40600 1.40899 1.41062 1.42054 1.42430 1.42816 1.42937 1.43940 1.43971 1.44243 1.45244 1.45427 1.45781 1.46778 1.47350 1.47981 1.48485 1.48968 1.49287 1.50166 1.51004 1.51696 1.52104 1.52781 1.52987 1.53319 1.53722 1.54408 1.54893 1.55824 1.56133 1.56508 1.56587 1.57233 1.57549 1.58136 1.58500 1.58722 1.59257 1.59691 1.60421 1.60849 1.61419 1.61608 1.62314 1.62611 1.62712 1.64155 1.64513 1.64555 1.64954 1.65923 1.66166 1.66260 1.66494 1.67028 1.67253 1.67378 1.67755 1.67951 1.68391 1.68454 1.68726 1.68960 1.69193 1.69325 1.69512 1.69830 1.70132 1.70203 1.70573 1.70861 1.70945 1.71211 1.71616 1.71881 1.71922 1.72208 1.72379 1.72485 1.72605 1.73008 1.73188 1.73409 1.73854 1.74154 1.74831 1.75063 1.75257 1.75589 1.75979 1.76123 1.76287 1.76673 1.76861 1.76981 1.77104 1.77402 1.77579 1.78125 1.78222 1.78468 1.78606 1.78783 1.79122 1.79365 1.80068 1.80259 1.80461 1.80641 1.80873 1.80963 1.81212 1.81381 1.81824 1.81961 1.82309 1.82370 1.82491 1.82754 1.82879 1.83375 1.83728 1.83797 1.84093 1.84791 1.85036 1.85414 1.85539 1.85802 1.85887 1.86027 1.86311 1.86357 1.86585 1.87096 1.87344 1.87390 1.87931 1.88105 1.88441 1.88600 1.88679 1.88986 1.89202 1.89550 1.89867 1.90003 1.90117 1.90388 1.90581 1.90933 1.91155 1.91806 1.91927 1.92230 1.92259 1.92711 1.92791 1.92970 1.93292 1.93337 1.93624 1.93872 1.94503 1.95068 1.95202 1.95553 1.95689 1.96061 1.96360 1.96694 1.96896 1.97373 1.97499 1.97973 1.98033 1.98300 1.98492 1.98704 1.98727 1.99067 1.99399 1.99624 2.00050 2.00369 2.00649 2.00683 2.01031 2.01439 2.01668 2.02405 2.03082 2.03266 2.03607 2.03683 2.03812 2.03966 2.04116 2.04209 2.04752 2.05009 2.05248 2.05504 2.05911 2.06173 2.06242 2.06728 2.07615 2.07730 2.08314 2.08593 2.09007 2.09114 2.09405 2.09883 2.10164 2.10536 2.10658 2.11075 2.11217 2.11415 2.12175 2.12746 2.13108 2.13853 2.14152 2.14638 2.14717 2.14882 2.15384 2.15700 2.15925 2.16269 2.16683 2.16949 2.17108 2.17399 2.17939 2.18333 2.18494 2.18983 2.19723 2.20029 2.20372 2.20603 2.20917 2.21184 2.21417 2.21902 2.22091 2.22540 2.22704 2.22973 2.23178 2.23245 2.23674 2.23774 2.24053 2.24060 2.24260 2.24492 2.25157 2.25279 2.25436 2.26038 2.26133 2.26697 2.27003 2.27326 2.27600 2.27757 2.28004 2.28231 2.28485 2.29108 2.29182 2.29496 2.30149 2.30245 2.30549 2.30619 2.30657 2.30980 2.31332 2.32028 2.32566 2.33000 2.33355 2.33522 2.33756 2.34196 2.34250 2.34665 2.34792 2.35014 2.35199 2.35393 2.35494 2.35914 2.37076 2.37115 2.37436 2.37744 2.37998 2.38144 2.38223 2.38438 2.38582 2.38968 2.39222 2.39619 2.40482 2.40764 2.41153 2.41661 2.41838 2.42173 2.42331 2.42905 2.43135 2.43559 2.44101 2.44719 2.44903 2.45121 2.45557 2.45683 2.46093 2.46223 2.46595 2.46906 2.47158 2.47214 2.47520 2.47886 2.48030 2.48255 2.48488 2.48622 2.48909 2.49255 2.49843 2.50272 2.50516 2.50840 2.51222 2.51742 2.52307 2.52455 2.52737 2.53108 2.53416 2.54212 2.54367 2.54645 2.54862 2.55188 2.55432 2.55538 2.55853 2.56016 2.56146 2.56321 2.56492 2.56745 2.56860 2.57064 2.57781 2.57893 2.58212 2.58267 2.58687 2.58947 2.59163 2.59388 2.59657 2.60019 2.60304 2.60516 2.61228 2.61371 2.61727 2.62127 2.62302 2.62333 2.62812 2.63214 2.63356 2.63837 2.64085 2.64142 2.64630 2.64702 2.64851 2.65395 2.65475 2.65648 2.66167 2.66329 2.66687 2.67120 2.67356 2.67627 2.68225 2.68340 2.68631 2.68775 2.69103 2.69571 2.69832 2.70279 2.70446 2.70755 2.70975 2.71139 2.71189 2.71328 2.71624 2.71771 2.72535 2.72851 2.73377 2.74063 2.74559 2.75007 2.75626 2.75820 2.76118 2.76371 2.76627 2.76950 2.77114 2.77382 2.77579 2.78217 2.78668 2.78911 2.79490 2.80315 2.80756 2.80892 2.81129 2.81540 2.82237 2.82515 2.83596 2.84148 2.84208 2.84840 2.85463 2.85793 2.86016 2.86348 2.86519 2.86848 2.86873 2.87084 2.87328 2.87770 2.88446 2.88754 2.90156 2.90789 2.91193 2.91868 2.93498 2.94269 2.94594 2.95130 2.96015 2.96150 2.97049 2.97571 2.98143 2.98471 2.98963 2.99102 2.99689 2.99915 3.01327 3.02616 3.03136 3.04056 3.04789 3.05104 3.06349 3.07823 3.09013 3.09555 3.10014 3.10651 3.11789 3.11848 3.12620 3.13312 3.14388 3.14727 3.15212 3.15484 3.15766 3.16902 3.17131 3.17826 3.18132 3.18258 3.18691 3.18876 3.19224 3.19670 3.20258 3.20843 3.21564 3.22196 3.23638 3.25348 3.25663 3.26715 3.26969 3.27569 3.28371 3.28686 3.28778 3.29185 3.30010 3.30447 3.31247 3.31838 3.32317 3.32337 3.32583 3.32775 3.33110 3.34279 3.34390 3.34989 3.35206 3.36703 3.38157 3.38358 3.38505 3.38841 3.39528 3.40003 3.40493 3.40696 3.41070 3.41806 3.42034 3.42216 3.42515 3.43168 3.44373 3.44386 3.44677 3.44745 3.46089 3.46944 3.47522 3.48733 3.50177 3.50639 3.51466 3.52327 3.54294 3.73888 3.74554 3.83280 3.85562 3.97636 3.98491 4.00205 4.01602 4.05197 4.05917 4.06573 4.07185 4.07557 4.09077 4.09563 4.09824 4.11120 4.11960 4.12754 4.14597 4.14882 4.16215 4.16461 4.17277 4.18610 4.19232 4.20063 4.21962 4.22929 4.26163 4.26199 4.28641 4.28933 4.29219 4.30257 4.30575 4.33137 4.33939 4.34068 4.35357 4.36103 4.38169 4.38801 4.40210 4.40736 4.41294 4.42112 4.44014 4.45698 4.47305 4.47832 4.48851 4.50622 4.51274 4.52528 4.53290 4.55725 4.56414 4.60197 4.62405 4.63371 4.64146 4.65060 4.66647 4.67746 4.69894 4.70868 4.72251 4.72726 4.76666 4.77383 4.78270 4.78707 4.80681 4.82546 4.90496 1-A. 268 269 270 271 272 273 274 275 276 277 O|O|O|O|O|V|V|V|V|V -0.29901 -0.29401 -0.29206 -0.28335 -0.27007 -0.12167 -0.11870 -0.11832 -0.08148 -0.08099 1 1 S 1S 0.00005 -0.00010 -0.00003 0.00002 0.00067 -0.00065 0.00005 0.00005 0.00658 0.00408 2 2S 1 1 S 1S 2 2S 3 2PX 0.02447 -0.00540 0.03025 0.10916 -0.01428 4 2PY 0.01349 -0.00710 0.04343 0.04347 -0.02439 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 1 S 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5XX 1.99862 1.98864 1.98706 1.99019 1.98950 1.41087 0.86691 1.11180 1.03526 0.47516 0.17038 0.46232 0.36504 0.01264 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 S O O O O O O O O O O N H N N N N 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 C C C C C C C C C 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.122882 -0.478162 -0.541520 -0.531663 -0.511774 -0.522028 -0.502524 -0.452746 -0.527074 -0.597212 -0.567692 -0.460996 0.339970 -0.454670 -0.455547 -0.484546 -0.533812 -0.546694 -0.559923 -0.520617 -0.553236 -0.097863 -0.247957 -0.212421 -0.212020 -0.075726 -0.085989 -0.087065 -0.372146 -0.131009 -0.064943 0.461016 -0.040542 -0.268716 0.585257 0.062944 0.653805 0.025897 -0.225545 -0.281162 0.589599 -0.233338 -0.045671 -0.186420 0.583545 0.097292 -0.118578 -0.003046 -0.157418 0.164116 -0.146995 -0.143877 0.638217 -0.018687 0.125289 0.619614 -0.333604 -0.134628 -0.153892 0.326861 -0.114296 -0.103981 -0.337474 -0.088124 -0.086143 -0.081757 0.637133 -0.169679 -0.175722 0.193247 0.336649 -0.068350 0.069035 -0.106386 0.168850 0.152711 0.141659 0.148419 0.147000 0.162937 0.195724 0.175367 0.166999 0.171527 0.163384 0.172287 0.174543 0.167203 0.143798 0.162984 0.122603 0.137141 0.145731 0.132452 0.089880 0.157805 0.130978 0.119613 0.167268 0.161377 0.116574 0.123874 0.152879 0.123856 0.285840 0.108650 0.125453 0.130381 0.183353 0.143982 0.111543 0.103164 0.103247 0.100821 0.280049 0.170861 0.151985 0.131518 0.103749 0.106960 0.086763 0.076900 0.065228 0.097028 0.152815 0.133726 0.125882 0.295072 0.091483 0.100149 0.096401 0.104144 0.132915 0.106198 0.105215 0.133051 0.119963 0.125855 0.122907 0.107508 0.363059 1.00000 alpha 268 269 270 271 272 273 274 275 276 277 O O O O O V V V V V -0.299015 -0.294007 -0.292061 -0.283355 -0.270067 -0.121667 -0.118704 -0.118316 -0.081476 -0.080987 2.114568 2.055700 2.032286 2.128777 1.479836 1.746769 1.673154 1.359210 1.432332 1.675279 3.671558045647D+03 35.6066 6.3825 4.1342 36.4096 -137.2216 -419.6828 -400.3237 43.1945 1.5280 -7.5663 181.8544 -100.6068 -81.2476 43.1945 1.5280 -7.5663 2734.3470 164.3346 72.7214 148.7744 219.6470 202.0602 99.0065 46.4262 18.6098 72.7556 -30079.6933 -22866.3882 -10628.5031 3287.3694 1653.0685 824.5829 -35.6394 -62.5530 24.9302 -10682.4832 -9855.6953 -5731.8449 528.8252 -266.4598 70.0562 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2025-12-03T00:00:00.000 0 partial charges 1 1 Version=ES64L-G16RevA.03 State=1-A HF=-3703.7530517 RMSD=6.400e-09 Dipole=-11.1627252,-2.363913,-8.6602757 Quadrupole=80.670636,-71.3073882,-9.3632479,33.4675665,84.6320435,26.5225562 PG=C01 [X(C53H68N9O10S1)] 0 -2.661 -2.359 -4.389 0 -2.627 1.177 -3.54 0 0.48 -0.276 1.541 0 -0.19 2.687 -1.602 0 3.305 -4.084 0.753 0 2.816 -2.297 3.781 0 1.507 3.935 2.355 0 0.873 6.088 2.047 0 4.493 2.44 5.088 0 6.086 2.651 1.538 0 7.185 2.063 -0.744 0 -6.224 -0.871 -5.364 0 -6.538 -0.147 -6.014 0 -0.125 -0.229 -0.645 0 2.738 -1.859 0.662 0 4.677 -1.462 2.795 0 -0.346 2.979 0.655 0 3.392 1.045 3.671 0 3.836 3.037 1.624 0 -4.697 -4.615 -0.626 0 3.612 2.754 -1.035 0 -5.42 -2.675 -3.756 0 -4.307 -1.623 -3.963 0 -6.654 -1.951 -3.174 0 -5.803 -3.309 -5.106 0 -4.757 -0.636 -5.067 0 -7.05 -0.777 -4.097 0 -6.417 -2.225 -6.022 0 -1.586 -1.917 -2.965 0 -0.978 -0.491 -3.002 0 0.242 -0.359 -2.064 0 -2.025 0.566 -2.671 0 -1.073 0.846 -0.311 0 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