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AuxInfo=1/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,4,1,23,7,2,22,30,32,28;33;34;35/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1,21-1,23.1,24.1,25.1;;;/rA:35nC3NC3C3C3C3NC3C3C3C3C3C3C3C3C3HHHC3C3NC3C3C3HHS1HS3HS3Li2Li2Li2/rB:s1;s1;s2;s3;s4s5;s4;s6;s7;s8s9;s5;s11;s8s12;s3;s14;s11s15;s13;s10;s9;s15;s14;s1;s21s22;s20;s21s24;s24;s25;s23;s22;s20;s12;s16;s30s32;s30s32;s2s7;/rC:-1.2782,-2.2174,-.56;-2.3856,-1.4965,-.4143;.0184,-1.6869,-.6231;-2.2587,-.1541,-.3192;.1622,-.2907,-.5004;-.9983,.4928,-.3487;-3.4019,.5199,-.1769;-.9379,1.8904,-.2036;-3.3349,1.8603,-.0582;-2.1685,2.5797,-.0627;1.4385,.293,-.4856;1.4776,1.7067,-.3298;.3487,2.4759,-.2043;1.1408,-2.5218,-.8189;2.4622,-1.9381,-.9047;2.6035,-.5382,-.5977;.4424,3.55,-.1014;-2.1933,3.6557,.0459;-4.285,2.3694,.0515;3.5202,-2.8316,-1.2854;.9171,-3.9169,-.9255;-1.4141,-3.5642,-.6542;-.4032,-4.4554,-.8224;3.2631,-4.2163,-1.3299;2.0234,-4.7614,-1.1415;4.093,-4.8714,-1.5624;1.8756,-5.8307,-1.1971;-.7934,-6.0945,-.9027;-2.351,-3.9431,-.5962;5.1395,-2.4121,-1.8558;2.443,2.1929,-.3155;4.1255,.254,-.1909;5.0526,-.1079,-2.3285;5.6253,-1.5117,.2689;-4.3917,-1.263,-.0984;/R:/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,1,23,4,35,33,34,22,7,2,28,30,32/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,26.1,27.3,28.3 a 425 100 425 100 nppa 1082 nspa 92 nsph 32 nps 1419 npspher 602 disex 10.0000 disex2 4943.55 rsolv [A] 1.3000 routf 0.8500 phsran 0.0 ampran 0.10E-04 cavity closed epsilon 89.800 refind 1.300 fepsi 0.9833887 V1.0 V1.0 area 1233.01 volume 2748.92 cosmo -0.029352 correction 0.028731 total -0.000621 -2106.6370135025691 -2106.6385144204 -0.1205920761 -0.1220929939 c n h s li 2.00 1.83 1.30 2.16 1.57 1,3-6,8-16,20,21,23-25 2,7,22 17-19,26,27,29,31 28,30,32 33-35 0.81473694 199.000000 -199.000000 0.000000 1.000000 287.227209 -287.826308 -0.599099 -538.064752 542.555261 4.490509 -255.466600 256.193384 0.726784 11.6621 -115.158278 136.898141 5538.972135 -5573.465959 -34.493824 5950.142200 -6133.935082 -183.792882 543.809699 -670.997826 -127.188127 -1456.373433 1469.228708 12.855274 -952.402479 948.505373 -3.897106 1265.371122 -1285.005224 -19.634102 298.15 1.0 0.174587682724 0.24469622751 0.62569 0.24563700061599997 -2106.462425820276 alpha a 1-100 beta a 1-99