[Molden Format] [ATOMS] AU O 1 8 0.0000000000 0.0000000000 -0.1250230387 H 2 1 0.0000000000 1.4326638393 0.9921031731 H 3 1 0.0000000000 -1.4326638393 0.9921031731 [GTO] 1 0 s 7 1.00 0.2266176779D+04 -0.5343180993D-02 0.3408701019D+03 -0.3989003923D-01 0.7736313517D+02 -0.1785391199D+00 0.2147964494D+02 -0.4642768496D+00 0.6658943312D+01 -0.4430974517D+00 0.8097597567D+00 0.0000000000D+00 0.2553077223D+00 0.0000000000D+00 s 7 1.00 0.2266176779D+04 0.0000000000D+00 0.3408701019D+03 0.0000000000D+00 0.7736313517D+02 0.0000000000D+00 0.2147964494D+02 0.0000000000D+00 0.6658943312D+01 0.0000000000D+00 0.8097597567D+00 0.1000000000D+01 0.2553077223D+00 0.0000000000D+00 s 7 1.00 0.2266176779D+04 0.0000000000D+00 0.3408701019D+03 0.0000000000D+00 0.7736313517D+02 0.0000000000D+00 0.2147964494D+02 0.0000000000D+00 0.6658943312D+01 0.0000000000D+00 0.8097597567D+00 0.0000000000D+00 0.2553077223D+00 0.1000000000D+01 p 4 1.00 0.1772150432D+02 0.4339457319D-01 0.3863550544D+01 0.2309412077D+00 0.1048092088D+01 0.5137531106D+00 0.2764154441D+00 0.0000000000D+00 p 4 1.00 0.1772150432D+02 0.0000000000D+00 0.3863550544D+01 0.0000000000D+00 0.1048092088D+01 0.0000000000D+00 0.2764154441D+00 0.1000000000D+01 d 1 1.00 0.1200000000D+01 0.1000000000D+01 2 0 s 4 1.00 0.1301070100D+02 0.1968215800D-01 0.1962257200D+01 0.1379652400D+00 0.4445379600D+00 0.4783193500D+00 0.1219496200D+00 0.0000000000D+00 s 4 1.00 0.1301070100D+02 0.0000000000D+00 0.1962257200D+01 0.0000000000D+00 0.4445379600D+00 0.0000000000D+00 0.1219496200D+00 0.1000000000D+01 p 1 1.00 0.8000000000D+00 0.1000000000D+01 3 0 s 4 1.00 0.1301070100D+02 0.1968215800D-01 0.1962257200D+01 0.1379652400D+00 0.4445379600D+00 0.4783193500D+00 0.1219496200D+00 0.0000000000D+00 s 4 1.00 0.1301070100D+02 0.0000000000D+00 0.1962257200D+01 0.0000000000D+00 0.4445379600D+00 0.0000000000D+00 0.1219496200D+00 0.1000000000D+01 p 1 1.00 0.8000000000D+00 0.1000000000D+01 [5D] [7F] [9G] [MO] Ene= 0.0000 Spin= Alpha Occup= 2.0000 1 0.2704285508 2 0.5341251791 3 0.2646085523 4 0.0000000000 5 0.0000000000 6 0.1260057011 7 0.0000000000 8 0.0000000000 9 0.0228698597 10 0.0030483979 11 0.0000000000 12 0.0000000000 13 -0.0041090286 14 0.0000000000 15 0.2078752332 16 0.0103662928 17 0.0000000000 18 -0.0343431512 19 -0.0165558566 20 0.2078752332 21 0.0103662928 22 0.0000000000 23 0.0343431512 24 -0.0165558566 Ene= 0.0001 Spin= Alpha Occup= 2.0000 1 0.0000000000 2 0.0000000000 3 0.0000000000 4 0.0000000000 5 0.4909591362 6 -0.0000000000 7 0.0000000000 8 0.2280691089 9 -0.0000000000 10 -0.0000000000 11 0.0000000000 12 0.0260838908 13 0.0000000000 14 0.0000000000 15 0.3259934150 16 0.0853039583 17 0.0000000000 18 -0.0215700314 19 -0.0304887494 20 -0.3259934150 21 -0.0853039583 22 0.0000000000 23 -0.0215700314 24 0.0304887494 Ene= 0.0001 Spin= Alpha Occup= 2.0000 1 -0.1171479798 2 -0.2414923833 3 -0.3529349239 4 -0.0000000000 5 0.0000000000 6 0.5384500584 7 -0.0000000000 8 0.0000000000 9 0.3596226522 10 0.0177314494 11 -0.0000000000 12 0.0000000000 13 -0.0035040597 14 0.0000000000 15 0.1887357183 16 0.0530220440 17 -0.0000000000 18 -0.0280321514 19 0.0081727599 20 0.1887357183 21 0.0530220440 22 -0.0000000000 23 0.0280321514 24 0.0081727599 Ene= 0.9998 Spin= Alpha Occup= 2.0000 1 -0.0000000000 2 -0.0000000000 3 -0.0000000000 4 0.6326906185 5 -0.0000000000 6 0.0000000000 7 0.4972298219 8 -0.0000000000 9 0.0000000000 10 0.0000000000 11 0.0183790082 12 -0.0000000000 13 -0.0000000000 14 0.0000000000 15 0.0000000000 16 0.0000000000 17 0.0288854100 18 -0.0000000000 19 0.0000000000 20 0.0000000000 21 0.0000000000 22 0.0288854100 23 0.0000000000 24 0.0000000000 Ene= 0.0000 Spin= Alpha Occup= 0.0000 1 -0.0000000000 2 -0.0000000000 3 0.0000000000 4 0.7148971474 5 0.0000000000 6 -0.0000000000 7 -0.3379810132 8 0.0000000000 9 0.0000000000 10 0.0000000000 11 -0.0615706926 12 -0.0000000000 13 -0.0000000000 14 0.0000000000 15 0.0000000000 16 -0.0000000000 17 -0.5392877252 18 -0.0000000000 19 -0.0000000000 20 0.0000000000 21 -0.0000000000 22 -0.5392877252 23 0.0000000000 24 -0.0000000000 Ene= 0.0001 Spin= Alpha Occup= 0.0000 1 -0.0000000000 2 0.0000000000 3 -0.0000000000 4 0.0000000000 5 0.0000000000 6 -0.0000000000 7 -0.0000000000 8 0.0000000000 9 -0.0000000000 10 -0.0000000000 11 0.0000000000 12 -0.0000000000 13 -0.0000000000 14 -0.7969671762 15 -0.0000000000 16 -0.0000000000 17 -0.2775707816 18 -0.0000000000 19 0.0000000000 20 0.0000000000 21 0.0000000000 22 0.2775707816 23 0.0000000000 24 0.0000000000 Ene= 0.0001 Spin= Alpha Occup= 0.0000 1 0.0000000000 2 -0.0000000000 3 0.0000000000 4 -0.3947238498 5 0.0000000000 6 -0.0000000000 7 0.5216107412 8 0.0000000000 9 0.0000000000 10 -0.0000000000 11 -0.8635995745 12 -0.0000000000 13 0.0000000000 14 -0.0000000000 15 0.0000000000 16 -0.0000000000 17 -0.0886340411 18 0.0000000000 19 0.0000000000 20 0.0000000000 21 -0.0000000000 22 -0.0886340411 23 -0.0000000000 24 0.0000000000 Ene= 0.9998 Spin= Alpha Occup= 0.0000 1 0.1155590739 2 0.2378470016 3 0.8623185106 4 -0.0000000000 5 0.0000000000 6 0.2847250618 7 0.0000000000 8 0.0000000000 9 0.2791829083 10 0.0135022376 11 -0.0000000000 12 -0.0000000000 13 -0.0063580139 14 -0.0000000000 15 -0.1375955102 16 -0.7774266785 17 0.0000000000 18 -0.0105388401 19 -0.0020829659 20 -0.1375955102 21 -0.7774266785 22 0.0000000000 23 0.0105388401 24 -0.0020829659