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g16 /usr/local/g16/l1.exe "/home/sgervasoni/fidaxomicin_0/chgs/Gau-33446.inp" -scrdir="/home/sgervasoni/fidaxomicin_0/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 C52H74Cl2O18 Framework group C1[X(C52H74Cl2O18)] Deg. of freedom 432 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 1458 A 1458 A 2582 1458 12831.5735352961 146 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 0 0 0 0 0 983.4516000000015 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1.54293 1.54912 1.55193 1.55343 1.56047 1.56428 1.56765 1.57585 1.57814 1.58096 1.58543 1.58721 1.58986 1.59293 1.59593 1.60112 1.60396 1.60678 1.60985 1.61740 1.62425 1.62692 1.62769 1.62936 1.63740 1.64170 1.64524 1.65182 1.65466 1.65762 1.65842 1.66316 1.66911 1.67247 1.67415 1.68452 1.68640 1.68978 1.69368 1.69582 1.69689 1.70033 1.70449 1.70473 1.70562 1.70896 1.71361 1.71717 1.72381 1.72424 1.72963 1.73054 1.73325 1.73797 1.74413 1.74519 1.75090 1.75329 1.75956 1.76199 1.76537 1.77705 1.77782 1.78415 1.78631 1.78708 1.78987 1.79280 1.79483 1.80032 1.80220 1.80652 1.80832 1.81066 1.81375 1.81794 1.82213 1.82456 1.82850 1.83132 1.83365 1.83452 1.83650 1.83789 1.83917 1.84019 1.84521 1.84916 1.85219 1.85333 1.85410 1.85605 1.85786 1.86161 1.86406 1.86653 1.86982 1.87268 1.87566 1.87662 1.88131 1.88204 1.88826 1.88906 1.89109 1.89515 1.89815 1.90130 1.90314 1.90799 1.90917 1.91387 1.91511 1.91579 1.92014 1.92147 1.92345 1.92550 1.92706 1.92846 1.92934 1.93274 1.93711 1.94044 1.94275 1.94462 1.94488 1.95084 1.95863 1.96200 1.96348 1.96753 1.97026 1.97602 1.97757 1.97901 1.98288 1.98754 1.98873 1.99221 1.99256 1.99341 1.99519 2.00028 2.00737 2.01022 2.01443 2.01952 2.02239 2.02608 2.02689 2.03408 2.03618 2.03715 2.04003 2.04131 2.04220 2.04234 2.04306 2.04442 2.04618 2.05093 2.05194 2.05371 2.05575 2.05798 2.05985 2.06054 2.06126 2.06277 2.06393 2.07013 2.07162 2.07494 2.07504 2.07631 2.07986 2.08206 2.08662 2.08674 2.09134 2.09205 2.09374 2.09450 2.09705 2.09840 2.10578 2.10661 2.10742 2.10808 2.11047 2.11104 2.11277 2.11487 2.11764 2.11969 2.12120 2.12529 2.12530 2.12642 2.12758 2.13197 2.13437 2.13564 2.13734 2.14087 2.14186 2.14729 2.15059 2.15456 2.15636 2.15890 2.16168 2.16367 2.16646 2.16853 2.17013 2.17497 2.17684 2.17946 2.18491 2.18846 2.18944 2.19380 2.19847 2.19921 2.20139 2.20604 2.21384 2.21813 2.22260 2.22592 2.22976 2.23588 2.24127 2.24729 2.24753 2.25045 2.25291 2.25492 2.26126 2.26611 2.26740 2.26941 2.27184 2.27731 2.27849 2.28602 2.29259 2.29408 2.29585 2.29687 2.29942 2.30245 2.31049 2.31535 2.31601 2.31923 2.32281 2.32442 2.32681 2.33569 2.33730 2.34002 2.34081 2.34283 2.34892 2.35209 2.35452 2.35727 2.36402 2.36694 2.37124 2.37444 2.37628 2.38036 2.38633 2.38942 2.39337 2.39635 2.39932 2.40107 2.40394 2.40594 2.40963 2.41842 2.42241 2.42853 2.43298 2.43951 2.44371 2.44696 2.44786 2.44948 2.45302 2.45532 2.45833 2.46114 2.46736 2.46845 2.47332 2.47453 2.47550 2.47830 2.48622 2.49071 2.49127 2.49626 2.50067 2.50305 2.51010 2.51185 2.51289 2.52190 2.52789 2.53404 2.53456 2.53591 2.54069 2.54308 2.55408 2.55499 2.55683 2.56075 2.56602 2.56975 2.57010 2.57198 2.57762 2.57868 2.58404 2.58469 2.58942 2.59024 2.59479 2.59794 2.60133 2.60340 2.60561 2.61037 2.61201 2.61642 2.61750 2.61976 2.62107 2.62456 2.62707 2.62816 2.63265 2.63643 2.63734 2.64034 2.64204 2.64760 2.64996 2.65033 2.65448 2.65690 2.66343 2.66670 2.66973 2.67060 2.67303 2.68114 2.68268 2.68911 2.68947 2.69101 2.69254 2.69743 2.70125 2.70166 2.70207 2.70526 2.70648 2.70935 2.71030 2.71310 2.71730 2.71761 2.72280 2.72674 2.72972 2.73716 2.73948 2.74257 2.74572 2.74760 2.74961 2.75193 2.75463 2.75803 2.75842 2.76133 2.76417 2.77161 2.77281 2.77384 2.78016 2.78197 2.78668 2.79231 2.79717 2.79819 2.80095 2.80473 2.81022 2.81764 2.82301 2.82383 2.82475 2.83049 2.83182 2.83502 2.83576 2.84250 2.85078 2.85393 2.85598 2.85944 2.86089 2.86511 2.86728 2.86948 2.87171 2.87331 2.87643 2.87800 2.88084 2.88285 2.88650 2.88795 2.89051 2.89110 2.89281 2.89393 2.89470 2.89719 2.89992 2.90369 2.90418 2.90648 2.91378 2.91500 2.91681 2.91935 2.92517 2.93005 2.93214 2.93516 2.93944 2.94731 2.94935 2.95089 2.95387 2.96224 2.96726 2.97384 2.97812 2.97993 2.98664 2.99242 3.00394 3.00578 3.01427 3.01631 3.02466 3.02852 3.04074 3.04629 3.05997 3.06048 3.06574 3.07446 3.07969 3.09083 3.09249 3.10452 3.11028 3.12303 3.12434 3.14355 3.15112 3.15450 3.15991 3.16808 3.18026 3.18680 3.18745 3.20505 3.20733 3.20967 3.21145 3.21245 3.21474 3.21829 3.22514 3.23019 3.25237 3.25536 3.25715 3.26849 3.27660 3.27996 3.28487 3.29695 3.31172 3.32861 3.33264 3.33828 3.35052 3.35311 3.35769 3.36831 3.36915 3.37479 3.37749 3.37885 3.38998 3.40420 3.41077 3.41508 3.41939 3.42096 3.42253 3.43005 3.43180 3.43504 3.43619 3.44391 3.44857 3.45393 3.45856 3.46427 3.46575 3.46689 3.47034 3.47124 3.47298 3.47381 3.47773 3.47951 3.48125 3.48773 3.49018 3.49236 3.49456 3.49526 3.49826 3.50142 3.50951 3.51117 3.51428 3.51643 3.52176 3.52424 3.52674 3.55264 3.55675 3.55923 3.56853 3.57757 3.58836 3.59552 3.59779 3.60068 3.63432 3.70248 3.96158 3.96776 3.97681 3.98652 3.99294 4.00447 4.02409 4.05022 4.05207 4.06633 4.08321 4.10106 4.11137 4.13004 4.15885 4.17130 4.19539 4.21140 4.21516 4.24174 4.24508 4.28457 4.29210 4.32409 4.32595 4.33852 4.34034 4.36768 4.38620 4.39634 4.40319 4.41500 4.43364 4.43648 4.44993 4.45572 4.47197 4.48469 4.48742 4.49541 4.50273 4.50413 4.51533 4.53527 4.55701 4.55920 4.56485 4.58047 4.58436 4.59139 4.60030 4.62191 4.62961 4.63743 4.65341 4.66197 4.67751 4.69682 4.70423 4.70962 4.71202 4.73654 4.73962 4.75527 4.76727 4.77394 4.79394 4.82364 4.83248 4.90460 4.96491 4.98894 1-A. 278 279 280 281 282 283 284 285 286 287 O|O|O|O|O|V|V|V|V|V -0.23501 -0.23309 -0.23202 -0.22077 -0.21503 -0.06714 -0.05921 -0.01865 -0.00899 -0.00439 0.00021 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00110 -0.00054 0.00000 0.00000 -0.00083 -0.00005 0.00002 -0.00001 -0.00000 -0.00004 0.00444 0.00192 -0.00001 -0.00000 1 Cl 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 1 Cl 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ 1.99865 1.98808 1.98999 1.99138 1.99120 1.46657 1.12287 1.23195 1.25308 0.51460 0.40315 0.53472 0.51118 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 Cl Cl O O O O O O O O O O O O O O O O O O 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 H H H H H H H 0.016654 0.016147 -0.534436 -0.536387 -0.490372 -0.566129 -0.560595 -0.527991 -0.584328 -0.501135 -0.507157 -0.552420 -0.513217 -0.538766 -0.508872 -0.478193 -0.541638 -0.513839 -0.558949 -0.525301 0.277074 0.142453 0.154783 0.099052 0.424360 -0.323355 -0.344108 0.127069 -0.098756 0.062235 -0.186816 0.640913 -0.147362 0.116080 0.147267 0.134064 -0.139950 0.172795 0.445312 -0.374304 -0.170547 0.134730 -0.322514 -0.335858 -0.300863 -0.322190 0.124582 0.093591 -0.380805 -0.234032 0.006553 -0.090472 0.608277 -0.366810 -0.069756 -0.226761 0.167162 0.040357 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