[Molden Format] [N_ATOMS] 7 [ATOMS] (AU) S 1 16 0.00000000 0.00000000 0.00000000 H 2 1 0.00000000 0.00000000 2.47554122 H 3 1 0.00000000 2.47554122 0.00000000 H 4 1 -2.47554122 0.00000000 0.00000000 H 5 1 0.00000000 0.00000000 -2.47554122 H 6 1 0.00000000 -2.47554122 0.00000000 H 7 1 2.47554122 0.00000000 0.00000000 [GTO] (AU) 1 s 3 0.202919430E+01 -0.219620370E+00 0.566140050E+00 0.225595430E+00 0.221583380E+00 0.900398428E+00 p 3 0.202919430E+01 0.105876040E-01 0.566140050E+00 0.595167008E+00 0.221583380E+00 0.462001008E+00 2 s 3 0.342525091E+01 0.154328971E+00 0.623913730E+00 0.535328142E+00 0.168855400E+00 0.444634542E+00 3 s 3 0.342525091E+01 0.154328971E+00 0.623913730E+00 0.535328142E+00 0.168855400E+00 0.444634542E+00 4 s 3 0.342525091E+01 0.154328971E+00 0.623913730E+00 0.535328142E+00 0.168855400E+00 0.444634542E+00 5 s 3 0.342525091E+01 0.154328971E+00 0.623913730E+00 0.535328142E+00 0.168855400E+00 0.444634542E+00 6 s 3 0.342525091E+01 0.154328971E+00 0.623913730E+00 0.535328142E+00 0.168855400E+00 0.444634542E+00 7 s 3 0.342525091E+01 0.154328971E+00 0.623913730E+00 0.535328142E+00 0.168855400E+00 0.444634542E+00 [MO] Sym= a1g Ene= -23.64289 Spin= Alpha Occup= 2.00000 1 0.52166 2 0.00000 3 0.00000 4 0.00000 5 0.17471 6 0.17471 7 0.17471 8 0.17471 9 0.17471 10 0.17471 Sym= t1u Ene= -16.18452 Spin= Alpha Occup= 2.00000 1 0.00000 2 0.59987 3 0.00000 4 0.00000 5 0.00000 6 0.00000 7 -0.37138 8 0.00000 9 0.00000 10 0.37138 Sym= t1u Ene= -16.18452 Spin= Alpha Occup= 2.00000 1 0.00000 2 0.00000 3 0.59987 4 0.00000 5 0.00000 6 0.37138 7 0.00000 8 0.00000 9 -0.37138 10 0.00000 Sym= t1u Ene= -16.18452 Spin= Alpha Occup= 2.00000 1 0.00000 2 0.00000 3 0.00000 4 0.59987 5 0.37138 6 0.00000 7 0.00000 8 -0.37138 9 0.00000 10 0.00000 Sym= eg Ene= -10.53217 Spin= Alpha Occup= 2.00000 1 0.00000 2 0.00000 3 0.00000 4 0.00000 5 0.67245 6 -0.33622 7 -0.33622 8 0.67245 9 -0.33622 10 -0.33622 Sym= eg Ene= -10.53217 Spin= Alpha Occup= 2.00000 1 0.00000 2 0.00000 3 0.00000 4 0.00000 5 0.00000 6 0.58235 7 -0.58235 8 0.00000 9 0.58235 10 -0.58235 Sym= t1u Ene= 11.14905 Spin= Alpha Occup= 0.00000 1 0.00000 2 1.21804 3 0.00000 4 0.00000 5 0.00000 6 0.00000 7 0.87875 8 0.00000 9 0.00000 10 -0.87875 Sym= t1u Ene= 11.14905 Spin= Alpha Occup= 0.00000 1 0.00000 2 0.00000 3 1.21804 4 0.00000 5 0.00000 6 -0.87875 7 0.00000 8 0.00000 9 0.87875 10 0.00000 Sym= t1u Ene= 11.14905 Spin= Alpha Occup= 0.00000 1 0.00000 2 0.00000 3 0.00000 4 1.21804 5 -0.87875 6 0.00000 7 0.00000 8 0.87875 9 0.00000 10 0.00000 Sym= a1g Ene= 17.63597 Spin= Alpha Occup= 0.00000 1 1.59954 2 0.00000 3 0.00000 4 0.00000 5 -0.49503 6 -0.49503 7 -0.49503 8 -0.49503 9 -0.49503 10 -0.49503