********************************************************************************************************** * Input file for aminobenzoic_acid * * The charges are at the MP2/6-31G(d,p) level for the point 620 * * which corresponds to the HF/6-31G(d,p) minimum * ********************************************************************************************************** GENERAL ---------------------------------------------------------------------------------------------------------- 1 !number of distinct molecular types MOLECULAR_TYPES ---------------------------------------------------------------------------------------------------------- aminobenzoic_acid !name of molecule 1 !number of molecules of this type 17 !number of distinct sites in molecule ---------------------------------------------------------------------------------------------------------- Site | Williams type |Tsym| At. weight |Point charge | x | y | z | -----|---------------|----|------------|-----------------------|-------------|--------------|--------------| 1 C3 1 12.001 0.11560.d0 0.6312649890 -0.0204232307 0.0007841129 2 C3 2 12.001 -0.24790.d0 -0.0639839589 1.1848529936 0.0029811766 3 C3 3 12.001 -0.28430.d0 -1.4418214634 1.2041272514 0.0022072195 4 C3 4 12.001 0.41770.d0 -2.1645192039 0.0089492058 -0.0008128924 5 C3 5 12.001 -0.24980.d0 -1.4674615168 -1.2026319539 -0.0004145975 6 C3 6 12.001 -0.27730.d0 -0.0913812597 -1.2103386912 0.0005704041 7 C3 7 12.001 0.61510.d0 2.1057531036 -0.0883170673 -0.0015620460 8 O2 8 15.9994 -0.70150.d0 2.6960261105 1.1062947409 0.0015651186 9 O1 9 15.9994 -0.51530.d0 2.7429474451 -1.0968750902 -0.0061684888 10 H3 10 1.00794 0.51910.d0 3.6326010761 0.9635426272 0.0005729368 11 H1 11 1.00794 0.19310.d0 0.4780849872 2.1116235821 0.0047868663 12 H1 12 1.00794 0.18560.d0 -1.9668398357 2.1433736010 0.0098151179 13 H1 13 1.00794 0.18750.d0 -2.0125973960 -2.1303503288 0.0045037276 14 H1 14 1.00794 0.18310.d0 0.4443908473 -2.1412424947 -0.0000771405 15 N4 15 14.00674 -0.95800.d0 -3.5433964386 0.0231214865 0.0394825707 16 H4 16 1.00794 0.41220.d0 -3.9862966771 0.8581395605 -0.2687752832 17 H4 17 1.00794 0.40510.d0 -4.0030035368 -0.8019960822 -0.2710427658 ----------------------------------------------------------------------------------------------------------- 1 !number of fragments ----------------------------------------------------------------------------------------------------------- No sites | fragment topology ---------|------------------------------------------------------------------------------------------------- 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17….. ----------------------------------------------------------------------------------------------------------- 0 !number of torsion groups ----------------------------------------------------------------------------------------------------------- No torsions | atom list ------------|----------------------------------------------------------------------------------------------