????? ????? ********************************************************* ????? ????? 4 or 5 Heavy Atoms HF 3-21G ????? Number of molecules in this run: 21 ????? ASA basis set: Huzinaga ????? ASA basis set file used: Huzinaga.txt ????? ***** Number of compact QSM elements : 231 ????? ????? ********************************************************* ????? ????? 1-1'-ethanolamine ????? Number of atoms: 11 ????? Coordinates transformed to AU ????? Promolecular Mulliken Populations DF Benzene 12 42 1 6 6.23930400000 2.61621054687 -7.385821903168E-11 0.00000000000 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.26001899155 0.949906660801 0.913730193668 0.115648153975 2 6 6.23930400000 -2.61621054687 7.385821903168E-11 0.00000000000 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.26001899155 0.949906660801 0.913730193668 0.115648153975 3 6 6.23930400000 1.30810536799 2.26570473739 0.00000000000 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.26001899155 0.949906660801 0.913730193668 0.115648153975 4 6 6.23930400000 1.30810536786 -2.26570473747 0.00000000000 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.26001899155 0.949906660801 0.913730193668 0.115648153975 5 6 6.23930400000 -1.30810536799 -2.26570473739 0.00000000000 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.26001899155 0.949906660801 0.913730193668 0.115648153975 6 6 6.23930400000 -1.30810536786 2.26570473747 0.00000000000 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.26001899155 0.949906660801 0.913730193668 0.115648153975 7 1 0.760696000000 4.64235585457 -1.310583110137E-10 0.00000000000 3 0.549160553236 0.163751308505 2.87196102381 0.345934055575 0.376185024683 3.857691973865E-02 8 1 0.760696000000 2.32117783291 4.02039808776 0.00000000000 3 0.549160553236 0.163751308505 2.87196102381 0.345934055575 0.376185024683 3.857691973865E-02 9 1 0.760696000000 -2.32117783268 4.02039808789 0.00000000000 3 0.549160553236 0.163751308505 2.87196102381 0.345934055575 0.376185024683 3.857691973865E-02 10 1 0.760696000000 -4.64235585457 1.310583110137E-10 0.00000000000 3 0.549160553236 0.163751308505 2.87196102381 0.345934055575 0.376185024683 3.857691973865E-02 11 1 0.760696000000 -2.32117783291 -4.02039808776 0.00000000000 3 0.549160553236 0.163751308505 2.87196102381 0.345934055575 0.376185024683 3.857691973865E-02 12 1 0.760696000000 2.32117783268 -4.02039808789 0.00000000000 3 0.549160553236 0.163751308505 2.87196102381 0.345934055575 0.376185024683 3.857691973865E-02