Gaussian 16 2-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 135 135 229 229 1265 (6D, 7F) 6-31G(d,p) 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 768.4651000000005 2 1 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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 C43H76N2O14(2+) Framework group C1[X(C43H76N2O14)] Deg. of freedom 399 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 1265 A 1265 A 2184 1265 9496.7602852927 135 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 0 768.4651000000005 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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 C C C O C C C C C C C C C C C C O C O C C C O O C O O C C C C O N C C O C C C O C O C C C C C N C C O C C C C C O O 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 H H -0.067097 -0.243856 0.156362 -0.505426 0.613872 -0.084892 -0.056358 -0.055172 0.100128 -0.046584 -0.188208 -0.311695 0.173955 0.164766 -0.061755 0.125201 -0.509070 -0.071391 -0.465628 -0.351911 -0.284770 0.298068 -0.391393 -0.560576 0.433361 -0.565839 -0.515026 0.155810 0.158748 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228 229 230 231 232 233 234 O O O O O V V V V V -0.389673 -0.386001 -0.375051 -0.369789 -0.333797 -0.163933 -0.156476 -0.138787 -0.117243 -0.112324 2.232397 2.147312 2.185161 2.338482 1.264766 1.192420 1.868100 1.439997 1.499722 1.651659 2.820488466153D+03 -13.5940 -30.8758 0.0825 33.7360 65.8556 -153.5592 -294.2354 143.7480 42.9047 26.0373 193.1686 -26.2462 -166.9224 143.7480 42.9047 26.0373 -1340.5764 -892.9269 17.2516 -1245.1034 -1731.5261 -281.8927 155.1279 -96.2012 -104.7575 -160.7760 -38432.8337 -14806.2692 -5990.5197 11208.8619 1371.0168 6169.0939 982.0324 143.5190 103.3047 -2637.9067 -8938.0002 -4239.9978 1282.1336 1423.1807 199.5418 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ART GMALLOCI 2021-10-02T00:00:00.000 0 partial charges 2 1 Version=ES64L-G16RevA.03 State=1-A HF=-2846.526171 RMSD=3.124e-09 Dipole=9.5021925,-5.8418149,7.1936259 Quadrupole=112.1345582,-66.0013881,-46.1331701,64.9347693,130.8060483,12.7274375 PG=C01 [X(C43H76N2O14)] 0 1.730083 14.592816 1.891602 0 1.242764 15.704234 1.004038 0 -0.136544 15.406536 0.382752 0 -0.105952 14.002809 -0.046482 0 -1.258735 13.292127 0.007263 0 2.828583 13.868588 1.619253 0 3.2167 12.631097 2.281972 0 4.151011 11.820412 1.759801 0 4.484315 10.42432 2.194453 0 4.125338 9.323507 1.144563 0 2.731264 8.642837 1.285093 0 -1.008006 11.799681 0.067533 0 0.121877 11.203949 -0.792798 0 0.197836 9.660433 -0.646781 0 1.474239 9.494017 1.646729 0 0.234796 9.108401 0.798863 0 -0.964097 9.101684 -1.263483 0 -0.804187 8.75455 -2.632893 0 -2.35384 13.806135 0.11499 0 4.387283 9.789987 -0.297363 0 1.148625 9.303686 3.141491 0 0.254289 10.3181 3.796122 0 -0.228 11.302406 3.262783 0 0.186784 7.660246 0.741396 0 -1.052053 7.063061 0.939872 0 1.406866 11.727706 -0.494998 0 -1.344827 7.040388 2.332333 0 -2.630258 6.479275 2.612169 0 -2.662944 4.995658 2.164732 0 -2.236457 4.889442 0.682258 0 -0.91382 5.618942 0.441395 0 -0.595291 5.571548 -0.937332 0 -2.198763 3.43247 0.210472 0 -0.924333 2.701843 0.525427 0 -2.525438 3.301091 -1.25449 0 -3.997573 4.533738 2.353412 0 -4.177716 3.21914 2.860765 0 -2.88864 6.646362 4.100035 0 -0.474897 16.311255 -0.791965 0 5.934254 10.411563 2.37719 0 6.390042 9.637818 3.433352 0 6.104483 10.350896 4.651752 0 6.473666 9.644705 5.833602 0 8.017619 9.509433 5.796877 0 8.466279 8.750612 4.543969 0 7.892737 9.439348 3.294076 0 5.931768 10.443974 7.011969 0 8.575589 8.900652 7.088539 0 10.061661 9.104184 7.22313 0 8.211158 7.460558 7.330271 0 -4.305851 2.280568 1.792869 0 -5.57496 2.292833 1.070554 0 -6.761664 2.105959 2.035395 0 -6.744641 3.160505 3.159167 0 -5.360221 3.167136 3.82329 0 -5.501906 1.177455 0.04168 0 -7.980122 2.173531 1.307015 0 -7.00626 4.393227 2.463894 0 -7.843655 2.898873 4.192942 0 1.09569 14.312729 2.733009 0 1.138009 16.647028 1.557539 0 1.970758 15.880516 0.203743 0 -0.91547 15.473115 1.147151 0 3.436551 14.153353 0.759128 0 2.638887 12.324278 3.15295 0 4.699378 12.164797 0.88504 0 4.015696 10.206212 3.159428 0 4.845899 8.520655 1.34862 0 2.55436 8.114821 0.343333 0 2.81576 7.847707 2.034455 0 -0.790524 11.614079 1.12729 0 -1.945653 11.297374 -0.178238 0 -0.120043 11.392642 -1.850725 0 1.10191 9.326664 -1.174575 0 1.668911 10.548671 1.449872 0 -0.666237 9.447601 1.317413 0 -1.766644 8.370164 -2.976695 0 -0.529368 9.619413 -3.250395 0 -0.041378 7.975466 -2.763612 0 4.33814 8.934174 -0.978708 0 3.645242 10.524519 -0.622935 0 5.3842 10.23243 -0.395402 0 0.693524 8.316957 3.311914 0 2.06398 9.288408 3.750551 0 0.054122 10.120974 4.870512 0 -1.843345 7.596039 0.395426 0 1.306233 12.677756 -0.323024 0 -3.4009 7.015263 2.036506 0 -1.969691 4.43075 2.802295 0 -3.017854 5.356339 0.076547 0 -0.115936 5.168229 1.047855 0 0.195211 6.121375 -1.050543 0 -1.085896 1.645787 0.31417 0 -0.130878 3.094757 -0.107437 0 -0.673586 2.828157 1.577333 0 -2.537044 2.240698 -1.504342 0 -3.505362 3.740774 -1.435161 0 -1.764502 3.826289 -1.825495 0 -3.268534 2.906875 3.385802 0 -2.125884 6.122755 4.684608 0 -2.860792 7.707033 4.36121 0 -3.870647 6.248939 4.362063 0 -0.45161 17.357809 -0.472432 0 0.252739 16.182052 -1.599056 0 -1.473202 16.088319 -1.174146 0 5.86878 8.664785 3.479696 0 6.015094 8.643665 5.817594 0 8.425762 10.524432 5.783742 0 9.555916 8.714867 4.47017 0 8.105056 7.716986 4.5813 0 8.106893 8.838738 2.405804 0 8.34884 10.424994 3.152786 0 6.417393 11.422179 7.077423 0 4.860016 10.599932 6.869902 0 6.05549 9.919099 7.964522 0 10.283232 10.161618 7.087275 0 10.35837 8.782904 8.220592 0 10.572779 8.505582 6.471976 0 8.537541 7.197358 8.335419 0 7.133563 7.337496 7.24793 0 8.722501 6.838178 6.599443 0 -5.688388 3.268562 0.583137 0 -6.704293 1.106047 2.480769 0 -5.253507 2.246019 4.406135 0 -5.280677 4.001087 4.527391 0 -5.310275 0.218277 0.532841 0 -6.454486 1.115818 -0.488114 0 -4.711715 1.354278 -0.692144 0 -8.154591 3.123516 1.197884 0 -7.170817 5.087459 3.116638 0 -7.685792 1.94529 4.705461 0 -7.851109 3.690521 4.950274 0 -8.819076 2.87246 3.702606 0 -2.963964 2.942989 0.726056 0 8.151416 9.439845 7.848427