Gaussian 16 30-Sep-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 122 122 204 204 1130 (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 678.4055000000003 1 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;11;12;14;15;16;17;18;21;22;24;25;26;27;30;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;28;10;13;19;20;23;29;31;32;33;34;35;36;37;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/rA:122nC0C0C0C0C0C0C0C0C0O0C0C0O0C0C0C0C0C0O0O0C0C0O0C0C0C0C0N0O0C0O0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6258,2.129,-.4108;6.0944,3.0804,2.6902;7.3875,.9641,3.2617;10.724,-.5934,2.9283;7.0388,2.3764,3.705;2.5201,2.4928,.6038;5.9673,2.134,.3185;6.7322,3.1157,1.2539;11.1083,-.5775,.2034;8.714,.6978,3.3858;11.2121,.1021,1.6128;9.6989,-.8892,-.3198;4.7857,2.8362,-.0995;3.3351,6.7349,4.5605;1.1665,1.9547,.1191;6.7482,1.4947,-.8892;4.5061,4.76,3.4751;4.5399,5.7819,4.6208;3.242,2.5638,-1.7052;3.8418,5.2685,2.3257;9.1715,-.6773,3.1032;3.4236,7.5313,3.2195;5.8505,4.3922,3.2173;4.0432,6.6706,2.0891;8.9705,.0728,-1.275;8.1334,1.0281,-.3764;.8488,2.3986,-1.3043;.1098,2.3056,1.1679;6.5796,.1389,2.8783;2.0281,1.9773,-2.1999;9.1301,-1.9184,.0268;11.2255,-1.9293,2.8617;2.7806,2.0171,1.9227;10.6932,1.4316,1.5087;3.4236,7.766,5.5632;5.9611,.3829,-1.3908;4.2596,8.674,3.3494;11.3799,.1453,4.1103;6.4293,2.2835,5.1178;6.8661,4.5368,.6914;11.9979,-1.8248,.0456;1.9909,6.0064,4.6708;6.8368,2.4221,-2.1036;8.712,-1.6338,4.2226;3.4648,6.9946,.7217;9.8896,.8062,-2.2643;-1.0627,1.3685,1.1461;-.3453,3.7368,1.1497;1.8645,2.4384,-3.6393;5.8045,-.7875,-.5882;3.4539,7.3803,6.932;8.355,-3.0334,3.7077;3.8005,1.044,-.4113;5.1445,2.5387,2.6497;7.9648,2.9585,3.7593;2.52,3.5825,.6856;5.6662,1.2905,.945;7.7488,2.7306,1.3613;11.5264,.2049,-.436;12.298,.1913,1.7558;1.208,.8602,.1483;3.9292,3.8688,3.7395;5.455,6.3772,4.5377;4.5831,5.2398,5.5689;8.7096,-.9875,2.1666;2.4045,7.843,2.9403;5.1192,6.8851,2.0933;8.2825,-.5642,-1.8391;7.9607,.5324,.5829;8.7455,1.9049,-.1608;.7398,3.4855,-1.3681;-.0731,1.9361,-1.6688;2.1239,.8802,-2.173;11.3368,-2.2575,3.7646;2.9475,1.0618,1.8928;9.9793,1.54,2.1531;4.134,8.9694,4.2674;11.0595,-.2712,5.0695;12.4652,.035,4.0357;11.1404,1.2095,4.1114;7.1254,1.8042,5.8122;6.2127,3.2858,5.4901;5.5021,1.7024,5.1042;7.4115,5.1686,1.3952;7.4163,4.5313,-.2524;5.8867,4.9823,.5219;12.9986,-1.6316,.443;11.5751,-2.6781,.5722;12.1002,-2.0788,-1.0144;1.9495,5.3658,5.5568;1.1803,6.7386,4.733;1.8231,5.3785,3.7934;7.1748,1.8519,-2.9716;5.8533,2.8372,-2.3277;7.5376,3.2421,-1.9345;9.4714,-1.702,5.0088;7.8298,-1.1991,4.6985;2.3975,6.7516,.6889;3.5802,8.0627,.5144;3.9739,6.4311,-.0646;10.5026,1.5633,-1.7664;10.5585,.1071,-2.7771;9.3,1.3137,-3.0307;-.7002,.3485,1.2637;-1.7253,1.6273,1.9708;-1.5862,1.4794,.1976;-.9399,3.9111,2.0451;.5208,4.3952,1.1504;-.9521,3.9055,.2622;.9631,2.0026,-4.0785;1.7844,3.5287,-3.6858;2.7263,2.1267,-4.2346;5.3085,-.5915,.3706;5.1661,-1.4572,-1.17;6.7543,-1.2932,-.3875;4.3471,6.7947,7.1794;3.4753,8.3078,7.5079;2.5635,6.81,7.2203;8.0485,-3.6797,4.5357;7.5251,-2.9805,2.9956;9.2035,-3.5003,3.2025;.6135,2.157,2.0542; g16 Output=mol.log NProcShared=12 Mem=12Gb #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 C38H70NO13(1+) Framework group C1[X(C38H70NO13)] Deg. of freedom 360 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 1130 A 1130 A 1946 1130 8597.4231805344 122 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 0 678.4055000000003 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;11;12;14;15;16;17;18;21;22;24;25;26;27;30;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;28;10;13;19;20;23;29;31;32;33;34;35;36;37;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/rA:122nC0C0C0C0C0C0C0C0C0O0C0C0O0C0C0C0C0C0O0O0C0C0O0C0C0C0C0N0O0C0O0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4444,2.5792,.0478;.3691,-1.3518,-.027;-1.8778,-1.5104,1.158;-5.4894,-1.9654,.511;-.7049,-2.2929,.588;2.6367,2.0434,.8698;-.3327,1.0313,-.6309;-.2529,-.4366,-1.1434;-6.0474,.1239,-1.1908;-3.0753,-2.0425,.7991;-5.5819,-1.35,-.9261;-5.1727,1.2469,-.6155;.9855,1.5758,-.8037;4.9417,-3.2256,-.2433;3.3341,3.2014,1.5973;-1.4536,1.9662,-1.2197;2.7164,-2.0224,-.0202;3.4188,-3.3852,-.1064;1.8854,3.6315,-.795;3.4378,-1.0058,-.7038;-4.2961,-1.4512,1.3824;5.2236,-2.4678,-1.5799;1.4064,-2.2062,-.5292;4.1037,-1.4445,-1.8982;-4.1076,1.9499,-1.4756;-2.781,1.1685,-1.2511;3.7159,4.3299,.6462;4.4832,2.6227,2.4246;-1.7755,-.5429,1.8887;2.4422,4.7605,-.1039;-5.312,1.5957,.5514;-6.7002,-1.5859,1.1668;2.2708,1.0368,1.8112;-4.3776,-1.5791,-1.6642;5.5926,-4.496,-.4406;-1.5525,3.1361,-.366;5.2666,-3.3626,-2.6841;-5.4465,-3.4973,.3538;-.1425,-3.1775,1.7183;.4464,-.5864,-2.5008;-7.5203,.3876,-.8261;5.5742,-2.4877,.9421;-1.0803,2.5677,-2.5767;-4.403,-1.8133,2.8779;4.6245,-.2099,-2.615;-4.4862,2.1074,-2.9565;4.8409,3.4827,3.6018;5.7068,2.2567,1.6344;2.7109,5.8334,-1.147;-2.059,2.9978,.9617;5.4679,-5.4867,.5726;-5.0173,-.6923,3.7249;.65,2.9371,.7176;.7882,-.722,.7635;-1.0795,-2.9405,-.2117;3.3038,1.5462,.1613;-.5442,.9679,.4395;-1.2789,-.7831,-1.2864;-5.9666,.1749,-2.2802;-6.3724,-1.9408,-1.4094;2.6421,3.5921,2.3516;2.659,-1.6568,1.0094;3.0476,-3.9201,-.9866;3.1486,-3.9719,.7753;-4.2093,-.3692,1.2899;6.1906,-1.9494,-1.4805;3.3834,-1.9662,-2.5408;-4.0037,2.9443,-1.0308;-2.8514,.6412,-.2957;-2.7136,.398,-2.0204;4.4533,3.998,-.0909;4.1294,5.1849,1.189;1.7055,5.1323,.6259;-6.8992,-2.2469,1.844;1.5581,1.3709,2.3786;-3.6853,-1.8664,-1.052;5.6334,-4.1866,-2.3206;-5.3522,-3.9961,1.3226;-6.3782,-3.8295,-.112;-4.6133,-3.8214,-.2713;-.9154,-3.8425,2.1143;.671,-3.7929,1.3315;.2375,-2.5635,2.5405;.4656,-1.6365,-2.7986;-.0832,-.0264,-3.2751;1.4736,-.2273,-2.4512;-8.1559,-.4201,-1.2007;-7.6512,.4595,.2519;-7.8575,1.3219,-1.2863;5.3053,-2.9502,1.8965;6.6638,-2.5012,.8441;5.2421,-1.4479,.9666;-1.7764,3.3732,-2.8203;-.0735,2.9855,-2.5346;-1.1219,1.8223,-3.3734;-4.9684,-2.7418,3.0114;-3.3967,-2.0223,3.2485;5.3179,.3431,-1.9727;5.1592,-.5063,-3.5224;3.805,.4566,-2.8968;-4.4645,1.1506,-3.4866;-5.4874,2.537,-3.0663;-3.7874,2.7779,-3.4613;3.9488,3.6417,4.2056;5.6012,2.9665,4.1866;5.23,4.4333,3.2398;6.369,1.6881,2.2855;5.4205,1.6475,.7797;6.2025,3.1677,1.3047;3.1173,6.7313,-.6735;3.4293,5.4742,-1.8901;1.7836,6.1007,-1.6596;-1.4555,2.3285,1.5876;-2.0159,3.9996,1.3964;-3.0962,2.6488,.9849;4.4317,-5.82,.7031;6.0678,-6.3366,.2409;5.8547,-5.141,1.5381;-5.0858,-.9978,4.7734;-4.3983,.2094,3.6757;-6.0193,-.4329,3.3759;4.081,1.7463,2.7874; 0.0722499 0.0365743 0.0297642 14 -2522.67041473 PT3486.900S 2021-09-30T19:43:06.000 -19.30113 -19.27499 -19.26052 -19.24697 -19.23236 -19.23021 -19.22983 -19.22193 -19.21544 -19.21528 -19.20188 -19.19726 -19.19389 -14.61266 -10.39821 -10.39653 -10.39629 -10.39495 -10.39122 -10.37293 -10.36357 -10.36015 -10.33151 -10.32692 -10.32396 -10.31903 -10.31779 -10.31591 -10.31415 -10.31307 -10.30608 -10.30198 -10.30197 -10.30128 -10.28880 -10.28208 -10.27758 -10.26725 -10.26080 -10.26061 -10.26041 -10.25340 -10.25284 -10.25083 -10.24978 -10.24784 -10.24256 -10.23412 -10.23398 -10.23106 -10.23012 -10.21906 -1.18502 -1.17955 -1.16674 -1.15483 -1.14077 -1.11347 -1.11269 -1.10006 -1.09170 -1.08964 -1.08735 -1.08678 -1.07358 -1.06722 -0.95111 -0.90860 -0.90342 -0.89462 -0.87944 -0.87739 -0.86519 -0.85899 -0.84996 -0.84794 -0.83842 -0.82453 -0.81824 -0.81462 -0.79946 -0.77554 -0.77085 -0.76678 -0.76373 -0.75773 -0.75586 -0.74445 -0.73758 -0.73645 -0.73209 -0.72078 -0.71198 -0.70457 -0.70252 -0.69783 -0.68196 -0.66996 -0.66898 -0.66472 -0.66029 -0.65423 -0.64175 -0.63839 -0.62673 -0.61901 -0.61645 -0.61347 -0.60277 -0.59634 -0.59231 -0.59065 -0.58693 -0.58435 -0.57960 -0.57502 -0.57408 -0.56989 -0.56533 -0.56308 -0.56052 -0.55926 -0.55516 -0.55384 -0.54779 -0.54519 -0.54355 -0.53817 -0.53474 -0.53411 -0.52622 -0.52412 -0.52223 -0.51893 -0.51433 -0.51225 -0.51121 -0.50644 -0.50445 -0.50087 -0.49780 -0.49449 -0.49127 -0.49043 -0.48968 -0.48833 -0.48670 -0.48276 -0.48178 -0.48119 -0.47670 -0.47374 -0.47074 -0.46704 -0.46458 -0.46351 -0.45947 -0.45870 -0.45523 -0.45083 -0.44954 -0.44744 -0.44623 -0.44367 -0.44095 -0.43869 -0.43700 -0.43447 -0.43361 -0.43197 -0.43128 -0.42754 -0.42448 -0.42092 -0.41743 -0.41363 -0.41227 -0.41038 -0.40787 -0.40629 -0.40295 -0.40185 -0.40027 -0.39977 -0.39699 -0.39371 -0.39158 -0.38651 -0.38283 -0.38054 -0.37598 -0.37496 -0.36598 -0.35810 -0.35799 -0.35231 -0.34822 -0.34481 -0.33660 -0.33339 -0.32561 -0.32081 -0.31569 -0.29137 -0.10480 -0.08074 -0.07928 -0.07044 -0.05816 -0.05788 -0.03876 -0.03145 -0.02956 -0.01655 -0.01108 -0.00356 -0.00090 0.00074 0.00378 0.00833 0.01399 0.01586 0.01959 0.02110 0.02510 0.02723 0.02930 0.03164 0.03656 0.03913 0.04248 0.04458 0.04919 0.04972 0.05155 0.05311 0.05481 0.05757 0.05870 0.06006 0.06142 0.06621 0.06868 0.07135 0.07319 0.07497 0.07635 0.07777 0.08040 0.08143 0.08381 0.08517 0.08612 0.08894 0.08945 0.09290 0.09398 0.09538 0.09809 0.09835 0.10027 0.10099 0.10269 0.10596 0.10784 0.11161 0.11356 0.11668 0.11821 0.11947 0.12195 0.12426 0.12597 0.12730 0.12852 0.12994 0.13166 0.13290 0.13346 0.13710 0.13936 0.14019 0.14200 0.14369 0.14698 0.14921 0.15015 0.15258 0.15377 0.15686 0.16141 0.16272 0.16587 0.16854 0.16996 0.17403 0.17481 0.17607 0.17908 0.18382 0.18475 0.18833 0.19009 0.19167 0.19723 0.19905 0.20077 0.20241 0.20500 0.21114 0.21817 0.22093 0.22457 0.23067 0.23211 0.23604 0.24116 0.24272 0.25268 0.25737 0.25835 0.26382 0.27074 0.27178 0.27400 0.28013 0.28640 0.30869 0.32281 0.32521 0.33212 0.34707 0.35189 0.35940 0.37214 0.39718 0.40374 0.41044 0.41515 0.42001 0.42342 0.42970 0.43175 0.43327 0.43753 0.44397 0.44693 0.44978 0.45218 0.45584 0.45784 0.46160 0.46624 0.47112 0.47213 0.47619 0.47665 0.47851 0.48322 0.48730 0.49020 0.49193 0.49374 0.49459 0.49930 0.50608 0.50853 0.51127 0.51183 0.51200 0.51517 0.51880 0.52327 0.52602 0.52903 0.53153 0.53389 0.53672 0.53911 0.54284 0.55184 0.55444 0.55629 0.56140 0.56434 0.56692 0.57060 0.57249 0.57328 0.57922 0.58338 0.58654 0.59258 0.59581 0.59846 0.60109 0.60666 0.60860 0.60946 0.61387 0.61551 0.61826 0.62018 0.62540 0.62680 0.63308 0.63390 0.64212 0.64827 0.65533 0.65722 0.65996 0.66390 0.66510 0.66813 0.66918 0.67500 0.68190 0.68341 0.68423 0.68822 0.69450 0.69691 0.69857 0.70115 0.70655 0.70847 0.71357 0.71410 0.71889 0.72240 0.72431 0.72665 0.73042 0.73279 0.73504 0.73896 0.73997 0.74464 0.74743 0.75009 0.75257 0.75650 0.75680 0.76211 0.76448 0.76614 0.76747 0.77022 0.77201 0.77601 0.77706 0.77955 0.78094 0.78324 0.78827 0.79019 0.79480 0.79608 0.80015 0.80149 0.80592 0.80847 0.81187 0.81624 0.81695 0.81952 0.82073 0.82222 0.82417 0.82671 0.82804 0.82912 0.83248 0.83513 0.83927 0.84138 0.84399 0.84738 0.85100 0.85364 0.85557 0.85872 0.86132 0.86556 0.86854 0.87259 0.87327 0.87584 0.87682 0.87979 0.88202 0.88493 0.88884 0.89022 0.89196 0.89798 0.89843 0.90521 0.90765 0.91273 0.91460 0.91727 0.91899 0.92282 0.92999 0.93434 0.93816 0.94167 0.94532 0.94652 0.95359 0.96131 0.96310 0.96710 0.97026 0.97171 0.97706 0.98219 0.99303 0.99381 0.99753 1.00031 1.00357 1.00850 1.01203 1.01311 1.02148 1.02375 1.02599 1.03600 1.03672 1.04178 1.05132 1.05429 1.05811 1.06630 1.07691 1.07999 1.08355 1.09854 1.09968 1.10371 1.11091 1.11507 1.11698 1.11884 1.12622 1.12753 1.13576 1.13692 1.14115 1.14829 1.15635 1.16246 1.16649 1.17681 1.18678 1.19231 1.20085 1.20353 1.20755 1.21245 1.22208 1.22752 1.23335 1.23711 1.24173 1.24802 1.25160 1.25872 1.26407 1.27121 1.27880 1.28244 1.28583 1.28740 1.29761 1.30416 1.30976 1.31282 1.32232 1.33046 1.33906 1.34209 1.34509 1.35035 1.35258 1.35933 1.36373 1.37005 1.37406 1.37486 1.37985 1.38816 1.39444 1.40119 1.40577 1.40917 1.41116 1.41969 1.42535 1.42722 1.43498 1.44298 1.44894 1.45385 1.46236 1.47141 1.47490 1.47530 1.48082 1.48449 1.48899 1.49486 1.49951 1.50794 1.51428 1.51980 1.52133 1.52428 1.53176 1.53578 1.55233 1.55512 1.56050 1.56836 1.57291 1.57646 1.57930 1.58025 1.58837 1.59466 1.59853 1.60271 1.61264 1.61596 1.61806 1.62363 1.62688 1.63060 1.63480 1.64447 1.65081 1.65293 1.65783 1.66022 1.66988 1.67017 1.67830 1.68042 1.68164 1.69094 1.69365 1.69564 1.69723 1.70171 1.70753 1.71402 1.71668 1.72358 1.72665 1.72954 1.73183 1.73385 1.73786 1.74155 1.74471 1.74911 1.75055 1.75786 1.76063 1.76389 1.76465 1.76927 1.77071 1.77569 1.78003 1.78294 1.78501 1.78997 1.79455 1.79544 1.80064 1.80527 1.80971 1.81067 1.81516 1.82093 1.82368 1.82614 1.83031 1.83396 1.83895 1.84172 1.84344 1.84600 1.84967 1.85275 1.85474 1.85576 1.86174 1.86360 1.86772 1.87054 1.87608 1.87747 1.88168 1.88657 1.88835 1.88985 1.89031 1.89749 1.89844 1.90522 1.90742 1.91186 1.91327 1.91625 1.92141 1.92297 1.92795 1.92900 1.93089 1.93917 1.94089 1.94494 1.94650 1.94878 1.95166 1.95357 1.95596 1.95955 1.96136 1.96466 1.96575 1.96865 1.97008 1.97124 1.97401 1.97475 1.97922 1.98216 1.98582 1.98729 1.99015 1.99099 1.99710 1.99838 2.00030 2.00198 2.00337 2.00711 2.00934 2.01195 2.01780 2.01808 2.02032 2.02255 2.02373 2.02542 2.02736 2.03162 2.03605 2.04027 2.04313 2.04495 2.04866 2.05085 2.05198 2.05423 2.05517 2.05718 2.06156 2.06455 2.06768 2.06901 2.07366 2.07510 2.07809 2.08222 2.08409 2.08906 2.09243 2.09649 2.09782 2.10087 2.10587 2.11008 2.11650 2.11880 2.12260 2.12391 2.12991 2.13363 2.13749 2.14034 2.14669 2.15500 2.16226 2.16310 2.16573 2.16983 2.17280 2.17481 2.18069 2.18531 2.18744 2.19339 2.20082 2.20255 2.20685 2.21197 2.21295 2.21582 2.22111 2.22437 2.22511 2.22946 2.23766 2.24059 2.24654 2.25703 2.26006 2.26671 2.26925 2.27197 2.27804 2.28696 2.29186 2.29681 2.30230 2.30357 2.30588 2.31304 2.31856 2.32269 2.33096 2.33943 2.34041 2.34211 2.34899 2.35393 2.35607 2.36053 2.36609 2.37037 2.37417 2.38044 2.38480 2.38999 2.39336 2.39931 2.40313 2.40714 2.41154 2.41212 2.41827 2.42533 2.42977 2.43962 2.44152 2.45131 2.45572 2.46343 2.46575 2.47931 2.48310 2.48330 2.48768 2.49081 2.49275 2.49464 2.49990 2.50769 2.51191 2.51622 2.52149 2.52595 2.52984 2.53170 2.54087 2.54576 2.55083 2.55450 2.55623 2.56049 2.56431 2.56632 2.56955 2.57277 2.57657 2.57984 2.58491 2.59066 2.59354 2.59652 2.59838 2.60048 2.60336 2.60644 2.61354 2.61620 2.61764 2.62452 2.62512 2.62606 2.63522 2.64077 2.64609 2.65074 2.65221 2.65486 2.65892 2.66278 2.66792 2.67368 2.67491 2.67621 2.67838 2.68080 2.68481 2.68642 2.68897 2.69125 2.69611 2.70120 2.70629 2.70728 2.71033 2.71299 2.71675 2.72093 2.72580 2.72862 2.72956 2.73093 2.73432 2.73728 2.74488 2.75175 2.75737 2.75858 2.75990 2.76262 2.76570 2.76934 2.77424 2.77822 2.77960 2.78289 2.78856 2.78931 2.79177 2.79628 2.79700 2.79963 2.80896 2.81511 2.81580 2.81678 2.82129 2.82433 2.83226 2.83310 2.83516 2.83931 2.84137 2.84631 2.84951 2.85037 2.85328 2.85598 2.85974 2.86188 2.86588 2.86663 2.87175 2.87960 2.88278 2.89043 2.89229 2.89369 2.90251 2.91396 2.91902 2.92270 2.93272 2.93844 2.94287 2.94776 2.96589 2.97519 2.98400 2.98849 3.00103 3.00750 3.01279 3.02716 3.03350 3.03948 3.04072 3.04685 3.07014 3.07476 3.08054 3.09350 3.10134 3.11392 3.12180 3.12935 3.13145 3.13548 3.14097 3.14625 3.15425 3.15592 3.15854 3.15973 3.16697 3.17110 3.19438 3.19805 3.20205 3.21388 3.22653 3.24711 3.25159 3.26791 3.27541 3.27979 3.29133 3.29753 3.31116 3.31376 3.32575 3.32655 3.33466 3.34044 3.34667 3.34814 3.35211 3.36254 3.36408 3.37171 3.37366 3.37470 3.38091 3.38291 3.38559 3.38797 3.39102 3.39362 3.40116 3.40470 3.40617 3.40759 3.41104 3.41581 3.41974 3.42259 3.42604 3.42698 3.43105 3.43734 3.44293 3.44410 3.44732 3.45438 3.46616 3.47133 3.48656 3.49322 3.50192 3.51334 3.52134 3.54234 3.57610 3.90199 3.92830 3.93960 3.97514 4.01780 4.03328 4.06583 4.08955 4.12499 4.13625 4.16000 4.18247 4.18986 4.24043 4.26956 4.29002 4.30045 4.31298 4.33393 4.34902 4.35288 4.37141 4.38680 4.39266 4.40284 4.41440 4.41705 4.43226 4.44754 4.46442 4.49243 4.50177 4.51712 4.52524 4.53053 4.53795 4.54904 4.56742 4.59754 4.63660 4.64361 4.66615 4.67460 4.71844 4.72428 4.74598 4.78858 4.79064 4.80188 4.81204 4.86262 4.90628 1-A. 200 201 202 203 204 205 206 207 208 209 O|O|O|O|O|V|V|V|V|V -0.33339 -0.32561 -0.32081 -0.31569 -0.29137 -0.10480 -0.08074 -0.07928 -0.07044 -0.05816 1 1 C 1S 0.00118 0.00033 -0.00080 0.00100 -0.00074 -0.00195 0.00176 -0.00075 0.00845 0.02836 2 2S 3 2PX 0.01210 -0.01752 -0.01028 0.04450 -0.01134 1 1 C 1S 2 2S 1 1 2 3 4 5 6 7 8 9 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ 1.99252 0.70771 0.72145 0.61067 0.64970 0.37624 0.16500 0.11246 0.16175 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 C C C C C C C C C O C C O C C C C C O O C C O C C C C N O C O O O O O O O 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 0.440519 0.201631 0.657776 0.191438 -0.154367 0.121758 0.136493 -0.115677 -0.130022 -0.534730 0.193970 0.407872 -0.509635 0.298704 -0.016306 0.282210 0.428680 -0.264015 -0.487439 -0.533116 0.170120 0.162084 -0.523572 0.175806 -0.109995 -0.237234 -0.191567 -0.441537 -0.510824 0.157224 -0.463301 -0.537735 -0.538713 -0.584164 -0.543304 -0.526555 -0.567665 -0.337301 -0.335073 -0.316430 -0.309761 -0.340241 -0.323296 -0.209128 -0.344886 -0.340026 -0.207033 -0.217464 -0.328914 -0.092728 -0.072119 -0.328123 0.085368 0.099003 0.127339 0.166333 0.099056 0.099867 0.113146 0.101054 0.128154 0.085511 0.144945 0.104970 0.151353 0.068236 0.129125 0.128101 0.101103 0.135188 0.137032 0.121851 0.101312 0.315602 0.322665 0.331101 0.329808 0.103567 0.128411 0.125515 0.125250 0.131588 0.111243 0.117699 0.103644 0.137413 0.101733 0.152399 0.099473 0.103485 0.122080 0.091964 0.120192 0.129579 0.106310 0.089831 0.112563 0.077675 0.142649 0.125995 0.125256 0.115379 0.113170 0.175570 0.176815 0.183132 0.174820 0.194825 0.181946 0.116119 0.130525 0.153336 0.074720 0.108512 0.144477 0.107642 0.134616 0.101331 0.103619 0.122286 0.133658 0.338480 1.00000 alpha 200 201 202 203 204 205 206 207 208 209 O O O O O V V V V V -0.333389 -0.325611 -0.320815 -0.315694 -0.291372 -0.104805 -0.080736 -0.079281 -0.070437 -0.058161 2.241586 2.157986 2.204239 2.194115 2.193599 1.208707 2.011567 1.955331 1.232784 1.492538 2.499585862224D+03 16.5851 7.7128 12.4321 22.1159 -200.9640 -240.0479 -283.4240 63.1785 53.6221 11.6447 40.5146 1.4308 -41.9454 63.1785 53.6221 11.6447 421.4028 74.6121 133.6295 254.0559 105.6950 261.8716 97.9218 100.5406 143.6927 141.4413 -27349.6811 -11620.3343 -5140.7172 1624.1306 1242.2771 376.5238 186.8831 391.9914 240.2958 -5746.9888 -5318.5070 -2846.5913 96.0585 438.8834 483.0571 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-MILES GMALLOCI 2021-09-30T00:00:00.000 0 partial charges 1 1 Version=ES64L-G16RevA.03 State=1-A HF=-2522.6704147 RMSD=5.104e-09 Dipole=-8.6369478,-0.6335239,0.8426574 Quadrupole=74.5714045,-54.7898035,-19.781601,-6.3327422,16.9457108,2.6082376 PG=C01 [X(C38H70N1O13)] 0 3.625781 2.12904 -0.410814 0 6.094417 3.080433 2.690156 0 7.38746 0.964081 3.261675 0 10.723991 -0.59343 2.928262 0 7.038805 2.376405 3.704995 0 2.520058 2.49279 0.603787 0 5.967284 2.13402 0.318521 0 6.732241 3.115649 1.253932 0 11.108296 -0.577536 0.203396 0 8.713967 0.697834 3.38578 0 11.212136 0.102111 1.612793 0 9.698861 -0.889251 -0.319822 0 4.785722 2.836202 -0.09948 0 3.335121 6.734901 4.560498 0 1.166549 1.954683 0.119073 0 6.748164 1.494682 -0.889224 0 4.506101 4.759998 3.475125 0 4.539895 5.781875 4.620814 0 3.242043 2.563854 -1.705233 0 3.841747 5.268459 2.325713 0 9.171547 -0.677248 3.103172 0 3.423545 7.531278 3.219512 0 5.850503 4.392224 3.217271 0 4.04322 6.670552 2.089094 0 8.970548 0.072778 -1.275005 0 8.133365 1.028064 -0.376406 0 0.848827 2.398639 -1.3043 0 0.109826 2.305591 1.167883 0 6.579654 0.138905 2.878336 0 2.028099 1.977336 -2.199942 0 9.130082 -1.918383 0.02683 0 11.225542 -1.929261 2.861754 0 2.780619 2.017123 1.922662 0 10.693192 1.431559 1.50869 0 3.42357 7.766041 5.563201 0 5.96109 0.382913 -1.390847 0 4.259614 8.674039 3.34942 0 11.379933 0.145315 4.110274 0 6.429281 2.283462 5.117832 0 6.866122 4.53678 0.69142 0 11.997915 -1.824786 0.045561 0 1.990908 6.00638 4.670761 0 6.836836 2.422094 -2.103556 0 8.712009 -1.633789 4.22256 0 3.464763 6.994624 0.721734 0 9.889557 0.806184 -2.26428 0 -1.062653 1.368488 1.14613 0 -0.345271 3.736782 1.149711 0 1.864553 2.438443 -3.639322 0 5.804551 -0.78748 -0.588165 0 3.453954 7.380309 6.932028 0 8.355042 -3.033409 3.707694 0 3.800467 1.043993 -0.411293 0 5.144546 2.538723 2.649713 0 7.964798 2.958482 3.759301 0 2.520036 3.582544 0.685598 0 5.666145 1.290543 0.944981 0 7.7488 2.730621 1.361343 0 11.5264 0.204918 -0.435966 0 12.298 0.191288 1.755795 0 1.207995 0.8602 0.148324 0 3.929216 3.868839 3.739529 0 5.455022 6.37722 4.537705 0 4.583145 5.239842 5.568908 0 8.709604 -0.987503 2.16663 0 2.404464 7.842972 2.940273 0 5.119222 6.88514 2.093291 0 8.282447 -0.564203 -1.839109 0 7.960705 0.532437 0.582918 0 8.74553 1.904897 -0.16081 0 0.739753 3.485526 -1.368088 0 -0.073067 1.936104 -1.668798 0 2.123884 0.880251 -2.172949 0 11.336758 -2.257503 3.764593 0 2.947507 1.061774 1.892776 0 9.979249 1.540019 2.153099 0 4.134031 8.969357 4.267357 0 11.059517 -0.271205 5.069473 0 12.465185 0.035012 4.035697 0 11.140391 1.209549 4.111415 0 7.125422 1.804218 5.812171 0 6.212668 3.285836 5.490047 0 5.502096 1.702422 5.10418 0 7.411523 5.168558 1.39521 0 7.416299 4.531332 -0.252407 0 5.886661 4.982258 0.521904 0 12.998559 -1.631596 0.442963 0 11.575067 -2.6781 0.572242 0 12.10021 -2.078793 -1.014369 0 1.949476 5.365765 5.556749 0 1.180301 6.738611 4.732972 0 1.823055 5.378519 3.793426 0 7.174836 1.851949 -2.971573 0 5.853258 2.837227 -2.327716 0 7.53763 3.242084 -1.934529 0 9.471432 -1.702003 5.008814 0 7.829824 -1.199083 4.698496 0 2.397529 6.751615 0.68894 0 3.580193 8.062656 0.514355 0 3.9739 6.431062 -0.064649 0 10.502589 1.563303 -1.766376 0 10.558522 0.10715 -2.777082 0 9.299993 1.313748 -3.030732 0 -0.700158 0.348477 1.263726 0 -1.725297 1.627333 1.970851 0 -1.586224 1.479375 0.197636 0 -0.939891 3.911111 2.045106 0 0.520825 4.395167 1.15041 0 -0.952073 3.905488 0.262187 0 0.963095 2.002636 -4.078509 0 1.784378 3.528696 -3.685825 0 2.726338 2.126726 -4.234628 0 5.308542 -0.591503 0.370641 0 5.166139 -1.457175 -1.169986 0 6.754296 -1.293227 -0.387541 0 4.347047 6.794697 7.179411 0 3.475274 8.307778 7.507889 0 2.563482 6.809987 7.220294 0 8.048517 -3.679698 4.535698 0 7.525074 -2.980526 2.995638 0 9.203531 -3.500336 3.202538 0 0.613452 2.15698 2.054174