Gaussian 16 23-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 88 88 183 184 934 (6D, 7F) 6-31G(d,p) UB3LYP 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 654.4668000000001 -1 2 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g16 Output=mol.log 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 Stoichiometry C31H39N11O6S(1-,2) Framework group C1[X(C31H39N11O6S)] Deg. of freedom 258 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 934 A 934 A 1669 934 6411.8377624772 88 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 0 654.4668000000001 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0.0768054 0.0273583 0.0208029 23 -2656.61967714 0.7596 alpha 179 180 181 182 183 184 185 186 187 188 189 O O O O O O V V V V V -0.111106 -0.105895 -0.101057 -0.093637 -0.078441 -0.054127 0.036944 0.059292 0.065739 0.067380 0.072247 1.691868 2.132001 2.076782 2.086338 1.580798 1.651529 1.647263 1.735337 1.550286 1.878437 1.615892 beta 179 180 181 182 183 184 185 186 187 188 189 O O O O O V V V V V V -0.109779 -0.105603 -0.100841 -0.093396 -0.069377 0.001137 0.038848 0.065154 0.065754 0.067651 0.074882 1.690189 2.127615 2.079703 2.085984 1.551707 1.667665 1.665129 1.716570 1.561254 1.859851 1.545335 2.634599845014D+03 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 S O O O O O O N N N 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 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 33 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00022 0.00012 0.00002 0.00059 0.00000 0.00003 0.01797 -0.00012 0.00001 0.00993 0.00031 0.02262 -0.00119 0.00271 0.00144 0.00133 0.00101 0.00104 -0.00009 -0.00006 -0.00016 -0.00014 -0.00036 -0.00405 0.00002 -0.00000 -0.00000 0.00754 0.00000 -0.00000 -0.00000 0.00294 -0.00397 -0.00000 -0.00475 -0.00207 0.01843 0.03514 -0.01780 0.00011 0.00586 -0.01007 -0.00118 -0.00002 -0.00023 -0.00020 -0.00149 -0.00163 0.00160 0.00000 0.00000 0.00000 -0.00007 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00000 0.00045 -0.00130 -0.00341 0.00083 -0.00078 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 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2.83727 2.85023 2.85215 2.85855 2.86099 2.86722 2.87495 2.88324 2.88502 2.88572 2.90045 2.90257 2.90759 2.91240 2.91847 2.92304 2.92816 2.93710 2.94867 2.95048 2.95203 2.95579 2.96864 2.97194 2.97268 2.97812 2.98227 2.98773 2.99585 2.99944 3.00965 3.01877 3.02181 3.02259 3.03099 3.03508 3.04004 3.04503 3.06522 3.07669 3.07898 3.10367 3.11390 3.12195 3.12680 3.14449 3.15297 3.15610 3.17871 3.18971 3.20672 3.20894 3.21343 3.23550 3.23717 3.24142 3.25592 3.26724 3.29607 3.29886 3.32059 3.32602 3.33164 3.33626 3.34690 3.35370 3.36353 3.37190 3.38140 3.38774 3.40230 3.41184 3.42796 3.44331 3.44995 3.45725 3.47504 3.48923 3.49496 3.50316 3.51352 3.51617 3.52436 3.52567 3.53057 3.54155 3.54348 3.54983 3.56834 3.58429 3.59965 3.60780 3.60901 3.62247 3.63694 3.66097 3.72969 3.75778 3.87165 3.90228 4.00831 4.02930 4.11944 4.14251 4.15299 4.17600 4.18543 4.19986 4.23628 4.24624 4.25347 4.26392 4.27452 4.28490 4.30453 4.32852 4.33911 4.35717 4.38633 4.40278 4.41417 4.42585 4.44256 4.44501 4.44891 4.46595 4.48219 4.50094 4.50540 4.53567 4.54792 4.55767 4.58839 4.60797 4.63829 4.64847 4.67119 4.68474 4.69020 4.70183 4.71649 4.75968 4.80012 4.82879 4.84503 4.88561 4.96091 2-A. 27.3337 21.3822 5.4931 35.1355 -738.6326 -275.1427 -300.3227 -77.7575 -1.3702 11.7188 -300.6000 162.8900 137.7100 -77.7575 -1.3702 11.7188 3364.5611 419.0125 16.8796 447.9482 1008.6326 322.3033 20.2836 60.9959 26.8065 37.2682 -87579.7682 -15089.6254 -1347.9345 -8377.3123 -2073.6610 527.5628 171.3430 -5.8177 22.0776 -12208.7291 -8801.3725 -2886.2262 159.7501 205.5797 -45.4824 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|BldTbl:|Degeneracy|threshold=|1.00D-02|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-WATSON GMALLOCI 2021-10-23T00:00:00.000 0 partial charges -1 2 Version=ES64L-G16RevA.03 State=2-A HF=-2656.6196771 S2=0.759635 S2-1=0. S2A=0.750074 RMSD=3.824e-09 Dipole=10.065256,-9.4186593,-1.0321099 Quadrupole=-211.345257,111.0165996,100.3286574,84.4894407,-14.1728201,9.9522385 PG=C01 [X(C31H39N11O6S1)] 0 5.632121 4.525005 -0.346053 0 -2.055503 -2.485409 0.06342 0 -1.326707 -4.58336 0.610529 0 -3.341981 3.809625 -1.794491 0 5.725881 -2.527037 1.862427 0 4.761952 -2.317552 -0.179525 0 2.895735 0.838036 0.376905 0 -4.260779 -0.479763 0.198543 0 3.271827 -4.790821 0.229363 0 -2.13122 0.436029 0.004042 0 -0.078638 -3.194597 -0.717415 0 -1.648288 2.519174 -0.969743 0 3.407463 2.970108 -0.362644 0 5.562487 1.934524 -0.109106 0 -8.147228 3.390053 -0.823155 0 -8.781921 1.907427 0.716739 0 -9.446977 3.565305 -0.536451 0 -9.825923 2.682667 0.381399 0 -3.334916 -2.75109 0.716924 0 -4.323195 -3.356394 -0.283239 0 -3.844113 -1.412408 1.252781 0 -4.748798 -2.34013 -1.352746 0 -5.268253 -1.040206 -0.720216 0 -3.484146 0.593329 -0.173149 0 2.125902 -3.790624 0.148721 0 4.298354 -4.253207 1.230509 0 1.032201 -4.116505 -0.881415 0 -3.980485 1.794326 -0.686783 0 2.779645 -6.118518 0.740122 0 3.928401 -4.994215 -1.113277 0 -1.16033 -3.519313 0.034822 0 -1.18017 1.383451 -0.312734 0 -3.032214 2.768556 -1.210327 0 4.989245 -2.884228 0.919556 0 -5.371588 2.232986 -0.703184 0 0.152556 1.207833 -0.047747 0 -0.708047 3.470289 -1.389922 0 1.120563 2.175685 -0.439573 0 0.618226 3.315955 -1.144272 0 7.955339 1.220859 0.087444 0 -6.424136 1.787861 0.021042 0 2.514336 1.910166 -0.10664 0 6.901022 2.308373 -0.073085 0 9.371873 1.815245 -0.004816 0 7.779604 0.540061 1.464721 0 7.769896 0.16527 -1.025981 0 -7.758965 2.363082 -0.038139 0 4.782792 2.964868 -0.251056 0 7.13341 3.647824 -0.191511 0 -3.149182 -3.43474 1.547042 0 -5.201622 -3.688487 0.284594 0 -3.883363 -4.249926 -0.735906 0 -4.724207 -1.623187 1.873235 0 -3.103168 -0.937869 1.898117 0 -3.900238 -2.107129 -2.005988 0 -5.535293 -2.76723 -1.983906 0 -5.503632 -0.300047 -1.482425 0 -6.187277 -1.236132 -0.153261 0 1.684851 -3.759754 1.147095 0 2.595523 -2.832453 -0.072808 0 5.06816 -5.022942 1.317187 0 3.781185 -4.179913 2.188775 0 0.636746 -5.124651 -0.750119 0 1.407245 -4.021907 -1.902129 0 2.283109 -5.968418 1.698239 0 2.088165 -6.554988 0.021625 0 3.636808 -6.779326 0.864199 0 4.277909 -4.022553 -1.453694 0 4.768034 -5.675683 -0.974662 0 3.210666 -5.439504 -1.800188 0 -1.793957 -0.510103 0.158992 0 -0.053449 -2.296645 -1.177931 0 -5.539946 3.088703 -1.349771 0 0.476968 0.312656 0.4685 0 -1.139506 4.306295 -1.917696 0 1.27415 4.085753 -1.535555 0 -6.315571 0.964661 0.719915 0 9.555762 2.54597 0.789939 0 9.540229 2.307688 -0.968351 0 10.115498 1.018859 0.098537 0 7.85254 1.272112 2.276356 0 6.818145 0.025983 1.539344 0 8.567154 -0.207702 1.612992 0 6.783327 -0.300135 -0.964096 0 7.880961 0.615676 -2.018453 0 8.526279 -0.621252 -0.925297 0 2.996897 3.871227 -0.555577 0 8.071391 4.180599 -0.202983