Al GAUSSIAN 13 MOL ORBITALS 195 PRIMITIVES 1 NUCLEI Al 1 (CENTRE 1) 0.00000000 0.00000000 0.00000000 CHARGE = 13.0 CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 TYPE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 TYPE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 3 TYPE ASSIGNMENTS 3 3 3 3 3 3 4 4 4 4 4 4 4 2 2 2 2 2 2 3 TYPE ASSIGNMENTS 3 3 3 3 3 4 4 4 4 4 4 2 3 4 2 3 4 2 3 4 TYPE ASSIGNMENTS 2 3 4 2 3 4 2 3 4 5 6 7 8 9 10 5 6 7 8 9 TYPE ASSIGNMENTS 10 5 6 7 8 9 10 5 6 7 8 9 10 5 6 7 8 9 10 5 TYPE ASSIGNMENTS 6 7 8 9 10 11 12 13 17 14 15 18 19 16 20 11 12 13 17 14 TYPE ASSIGNMENTS 15 18 19 16 20 11 12 13 17 14 15 18 19 16 20 11 12 13 17 14 TYPE ASSIGNMENTS 15 18 19 16 20 23 29 32 27 22 28 35 34 26 31 33 30 25 24 21 TYPE ASSIGNMENTS 23 29 32 27 22 28 35 34 26 31 33 30 25 24 21 EXPONENTS 0.4196000D+06 0.6283000D+05 0.1429000D+05 0.4038000D+04 0.1312000D+04 EXPONENTS 0.4705000D+03 0.1818000D+03 0.7446000D+02 0.3190000D+02 0.1396000D+02 EXPONENTS 0.5180000D+01 0.1312000D+04 0.4705000D+03 0.1818000D+03 0.7446000D+02 EXPONENTS 0.3190000D+02 0.1396000D+02 0.5180000D+01 0.2265000D+01 0.4705000D+03 EXPONENTS 0.7446000D+02 0.3190000D+02 0.1396000D+02 0.5180000D+01 0.2265000D+01 EXPONENTS 0.9664000D+00 0.2447000D+00 0.1184000D+00 0.5021000D-01 0.1794000D+01 EXPONENTS 0.3916000D+01 0.8549000D+01 0.8913000D+03 0.2113000D+03 0.6828000D+02 EXPONENTS 0.2570000D+02 0.1063000D+02 0.4602000D+01 0.8706000D+00 0.8913000D+03 EXPONENTS 0.2113000D+03 0.6828000D+02 0.2570000D+02 0.1063000D+02 0.4602000D+01 EXPONENTS 0.8706000D+00 0.8913000D+03 0.2113000D+03 0.6828000D+02 0.2570000D+02 EXPONENTS 0.1063000D+02 0.4602000D+01 0.8706000D+00 0.6828000D+02 0.2570000D+02 EXPONENTS 0.1063000D+02 0.4602000D+01 0.2015000D+01 0.8706000D+00 0.6828000D+02 EXPONENTS 0.2570000D+02 0.1063000D+02 0.4602000D+01 0.2015000D+01 0.8706000D+00 EXPONENTS 0.6828000D+02 0.2570000D+02 0.1063000D+02 0.4602000D+01 0.2015000D+01 EXPONENTS 0.8706000D+00 0.2972000D+00 0.2972000D+00 0.2972000D+00 0.1100000D+00 EXPONENTS 0.1100000D+00 0.1100000D+00 0.3989000D-01 0.3989000D-01 0.3989000D-01 EXPONENTS 0.2049000D+01 0.2049000D+01 0.2049000D+01 0.4468000D+01 0.4468000D+01 EXPONENTS 0.4468000D+01 0.9740000D+01 0.9740000D+01 0.9740000D+01 0.8040000D-01 EXPONENTS 0.8040000D-01 0.8040000D-01 0.8040000D-01 0.8040000D-01 0.8040000D-01 EXPONENTS 0.1990000D+00 0.1990000D+00 0.1990000D+00 0.1990000D+00 0.1990000D+00 EXPONENTS 0.1990000D+00 0.4940000D+00 0.4940000D+00 0.4940000D+00 0.4940000D+00 EXPONENTS 0.4940000D+00 0.4940000D+00 0.1379000D+01 0.1379000D+01 0.1379000D+01 EXPONENTS 0.1379000D+01 0.1379000D+01 0.1379000D+01 0.3887000D+01 0.3887000D+01 EXPONENTS 0.3887000D+01 0.3887000D+01 0.3887000D+01 0.3887000D+01 0.1096000D+02 EXPONENTS 0.1096000D+02 0.1096000D+02 0.1096000D+02 0.1096000D+02 0.1096000D+02 EXPONENTS 0.1540000D+00 0.1540000D+00 0.1540000D+00 0.1540000D+00 0.1540000D+00 EXPONENTS 0.1540000D+00 0.1540000D+00 0.1540000D+00 0.1540000D+00 0.1540000D+00 EXPONENTS 0.4010000D+00 0.4010000D+00 0.4010000D+00 0.4010000D+00 0.4010000D+00 EXPONENTS 0.4010000D+00 0.4010000D+00 0.4010000D+00 0.4010000D+00 0.4010000D+00 EXPONENTS 0.1463000D+01 0.1463000D+01 0.1463000D+01 0.1463000D+01 0.1463000D+01 EXPONENTS 0.1463000D+01 0.1463000D+01 0.1463000D+01 0.1463000D+01 0.1463000D+01 EXPONENTS 0.6814000D+01 0.6814000D+01 0.6814000D+01 0.6814000D+01 0.6814000D+01 EXPONENTS 0.6814000D+01 0.6814000D+01 0.6814000D+01 0.6814000D+01 0.6814000D+01 EXPONENTS 0.3570000D+00 0.3570000D+00 0.3570000D+00 0.3570000D+00 0.3570000D+00 EXPONENTS 0.3570000D+00 0.3570000D+00 0.3570000D+00 0.3570000D+00 0.3570000D+00 EXPONENTS 0.3570000D+00 0.3570000D+00 0.3570000D+00 0.3570000D+00 0.3570000D+00 EXPONENTS 0.1645000D+01 0.1645000D+01 0.1645000D+01 0.1645000D+01 0.1645000D+01 EXPONENTS 0.1645000D+01 0.1645000D+01 0.1645000D+01 0.1645000D+01 0.1645000D+01 EXPONENTS 0.1645000D+01 0.1645000D+01 0.1645000D+01 0.1645000D+01 0.1645000D+01 MO 1 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -56.179013 0.32756160D+00 0.61308799D+00 0.10617416D+01 0.17350564D+01 0.26836568D+01 0.38815617D+01 0.49958934D+01 0.52338973D+01 0.36841718D+01 0.11978628D+01 0.75475532D-01 -0.35077857D-03 -0.12172552D-02 -0.49059211D-02 -0.12159922D-01 -0.24096284D-01 -0.16138673D-01 0.18877347D-01 0.23959239D-01 0.27146587D-05 0.61429776D-05 -0.18551904D-04 -0.22609344D-04 0.59692776D-04 0.42638859D-03 0.74926978D-03 -0.61745182D-05 -0.97664478D-06 0.32427354D-06 -0.12900547D-01 -0.46464757D-01 0.36172633D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.52460070D-08 0.52460070D-08 -0.10492014D-07 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.19958979D-08 0.19958979D-08 -0.39917957D-08 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.78058866D-06 0.78058866D-06 -0.15611773D-05 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.10853551D-05 -0.10853551D-05 0.21707101D-05 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.24280884D-04 0.24280884D-04 -0.48561769D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.64983148D-03 -0.64983148D-03 0.12996630D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.68158135D-09 0.00000000D+00 0.20447441D-08 0.00000000D+00 -0.25559300D-09 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.20447440D-08 0.00000000D+00 -0.51118603D-09 0.00000000D+00 0.00000000D+00 -0.25559300D-09 -0.16397016D-07 0.00000000D+00 0.49191048D-07 0.00000000D+00 -0.61488806D-08 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.49191047D-07 0.00000000D+00 -0.12297764D-07 0.00000000D+00 0.00000000D+00 -0.61488804D-08 MO 2 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -4.203501 -0.85620727D-01 -0.16025395D+00 -0.27752669D+00 -0.45352322D+00 -0.70147615D+00 -0.10145943D+01 -0.13058674D+01 -0.13680788D+01 -0.96299893D+00 -0.31310716D+00 -0.19728411D-01 -0.85469884D-02 -0.29659354D-01 -0.11953652D+00 -0.29628581D+00 -0.58712441D+00 -0.39323111D+00 0.45996100D+00 0.58378520D+00 0.97613090D-03 0.22088781D-02 -0.66708522D-02 -0.81298174D-02 0.21464195D-01 0.15331985D+00 0.26942075D+00 0.88013141D-02 -0.21476014D-02 0.26958761D-03 -0.10571445D-01 0.19033671D-01 -0.65913744D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.34168959D-06 -0.34168959D-06 0.68337918D-06 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.23778497D-05 -0.23778497D-05 0.47556993D-05 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.40021100D-04 -0.40021100D-04 0.80042201D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.12929964D-02 0.12929964D-02 -0.25859927D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.82675842D-03 0.82675842D-03 -0.16535168D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.98719009D-03 -0.98719009D-03 0.19743802D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.13553430D-05 0.00000000D+00 0.40660289D-05 0.00000000D+00 -0.50825358D-06 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.40660289D-05 0.00000000D+00 -0.10165074D-05 0.00000000D+00 0.00000000D+00 -0.50825358D-06 -0.81141532D-05 0.00000000D+00 0.24342460D-04 0.00000000D+00 -0.30428065D-05 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.24342460D-04 0.00000000D+00 -0.60856204D-05 0.00000000D+00 0.00000000D+00 -0.30428065D-05 MO 3 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -2.733020 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.33237171D+01 0.48625115D+01 0.55221653D+01 0.57940503D+01 0.37673390D+01 0.23938793D+01 0.55177753D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.52965731D+00 0.61955440D+00 0.16354747D+01 0.87281718D+00 0.12991448D+01 -0.30094580D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 0.89154065D-02 0.00000000D+00 0.00000000D+00 -0.39015388D-03 0.00000000D+00 0.00000000D+00 0.32556273D-04 0.00000000D+00 0.00000000D+00 -0.46842729D-01 0.00000000D+00 0.00000000D+00 -0.35956324D-01 0.00000000D+00 0.00000000D+00 -0.83743777D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.45005911D-07 0.00000000D+00 0.00000000D+00 0.45005941D-07 0.00000000D+00 0.00000000D+00 -0.18002367D-06 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.22754369D-04 0.00000000D+00 0.00000000D+00 -0.22754371D-04 0.00000000D+00 0.00000000D+00 0.91017478D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.10860874D-02 0.00000000D+00 0.00000000D+00 0.10860874D-02 0.00000000D+00 0.00000000D+00 -0.43443495D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.29827040D-02 0.00000000D+00 0.00000000D+00 0.29827040D-02 0.00000000D+00 0.00000000D+00 -0.11930816D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 MO 4 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -2.733020 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.33237171D+01 0.48625115D+01 0.55221653D+01 0.57940503D+01 0.37673390D+01 0.23938793D+01 0.55177753D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.52965731D+00 0.61955440D+00 0.16354747D+01 0.87281718D+00 0.12991448D+01 -0.30094580D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.89154065D-02 0.00000000D+00 0.00000000D+00 -0.39015388D-03 0.00000000D+00 0.00000000D+00 0.32556273D-04 0.00000000D+00 0.00000000D+00 -0.46842729D-01 0.00000000D+00 0.00000000D+00 -0.35956324D-01 0.00000000D+00 0.00000000D+00 -0.83743777D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.45005911D-07 0.00000000D+00 0.00000000D+00 0.45005941D-07 0.00000000D+00 0.00000000D+00 -0.18002367D-06 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.22754369D-04 0.00000000D+00 0.00000000D+00 -0.22754371D-04 0.00000000D+00 0.00000000D+00 0.91017478D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.10860874D-02 0.00000000D+00 0.00000000D+00 0.10860874D-02 0.00000000D+00 0.00000000D+00 -0.43443495D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.29827040D-02 0.00000000D+00 0.00000000D+00 0.29827040D-02 0.00000000D+00 0.00000000D+00 -0.11930816D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 MO 5 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -2.731362 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.33276943D+01 0.48683300D+01 0.55287730D+01 0.58009834D+01 0.37718470D+01 0.23967437D+01 0.55243778D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.53540522D+00 0.62627789D+00 0.16532231D+01 0.88228911D+00 0.13132433D+01 -0.30421170D+00 0.00000000D+00 0.00000000D+00 0.90263988D-02 0.00000000D+00 0.00000000D+00 -0.40415869D-03 0.00000000D+00 0.00000000D+00 0.34244701D-04 0.00000000D+00 0.00000000D+00 -0.60488948D-01 0.00000000D+00 0.00000000D+00 -0.38914288D-01 0.00000000D+00 0.00000000D+00 -0.94058611D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.12149190D-06 0.00000000D+00 0.00000000D+00 -0.18223784D-06 0.00000000D+00 0.00000000D+00 -0.18223784D-06 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.24481197D-04 0.00000000D+00 0.00000000D+00 -0.36721795D-04 0.00000000D+00 0.00000000D+00 -0.36721795D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.21270971D-02 0.00000000D+00 0.00000000D+00 0.31906457D-02 0.00000000D+00 0.00000000D+00 0.31906457D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.61664520D-02 0.00000000D+00 0.00000000D+00 0.92496780D-02 0.00000000D+00 0.00000000D+00 0.92496780D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 MO 6 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -0.329444 0.21280780D-01 0.39830648D-01 0.68978442D-01 0.11272186D+00 0.17434984D+00 0.25217443D+00 0.32456951D+00 0.34003197D+00 0.23935055D+00 0.77821863D-01 0.49034386D-02 0.22699970D-02 0.78772362D-02 0.31747738D-01 0.78690630D-01 0.15593454D+00 0.10443836D+00 -0.12216117D+00 -0.15504767D+00 -0.66144173D-03 -0.14967707D-02 0.45202749D-02 0.55088928D-02 -0.14544478D-01 -0.10389196D+00 -0.18256376D+00 0.66093396D-01 0.93642340D-01 0.18548444D-01 0.16666258D-01 -0.35903750D-01 0.13837419D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.17909173D-03 -0.17909173D-03 0.35818346D-03 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.83310882D-03 -0.83310882D-03 0.16662176D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.68547240D-03 -0.68547240D-03 0.13709448D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.20658688D-03 0.20658688D-03 -0.41317375D-03 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.40792195D-02 -0.40792195D-02 0.81584390D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.13041946D-02 0.13041946D-02 -0.26083892D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.17049742D-03 0.00000000D+00 0.51149227D-03 0.00000000D+00 -0.63936533D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.51149227D-03 0.00000000D+00 -0.12787307D-03 0.00000000D+00 0.00000000D+00 -0.63936533D-04 0.64214137D-03 0.00000000D+00 -0.19264241D-02 0.00000000D+00 0.24080302D-03 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.19264241D-02 0.00000000D+00 0.48160596D-03 0.00000000D+00 0.00000000D+00 0.24080302D-03 MO 7 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -0.143500 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.64586185D+00 -0.94487905D+00 -0.10730624D+01 -0.11258949D+01 -0.73206607D+00 -0.46517655D+00 -0.10722093D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 -0.12260586D+00 -0.14341538D+00 -0.37858212D+00 -0.20204102D+00 -0.30072798D+00 0.69663382D-01 0.00000000D+00 0.00000000D+00 0.78325498D-01 0.00000000D+00 0.00000000D+00 0.50872117D-01 0.00000000D+00 0.00000000D+00 0.83582982D-02 0.00000000D+00 0.00000000D+00 0.46951470D-01 0.00000000D+00 0.00000000D+00 -0.26836931D-01 0.00000000D+00 0.00000000D+00 0.44799834D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.13243821D-03 0.00000000D+00 0.00000000D+00 -0.19865731D-03 0.00000000D+00 0.00000000D+00 -0.19865731D-03 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.10642374D-03 0.00000000D+00 0.00000000D+00 0.15963560D-03 0.00000000D+00 0.00000000D+00 0.15963560D-03 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.53712799D-04 0.00000000D+00 0.00000000D+00 0.80569199D-04 0.00000000D+00 0.00000000D+00 0.80569199D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.10637779D-02 0.00000000D+00 0.00000000D+00 -0.15956668D-02 0.00000000D+00 0.00000000D+00 -0.15956668D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 MO 110 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -56.176958 0.32757356D+00 0.61311037D+00 0.10617803D+01 0.17351197D+01 0.26837548D+01 0.38817034D+01 0.49960758D+01 0.52340883D+01 0.36843063D+01 0.11979065D+01 0.75478287D-01 -0.35065506D-03 -0.12168266D-02 -0.49041937D-02 -0.12155641D-01 -0.24087800D-01 -0.16132990D-01 0.18870700D-01 0.23950803D-01 0.27675752D-05 0.62627218D-05 -0.18913534D-04 -0.23050065D-04 0.60856359D-04 0.43470012D-03 0.76387519D-03 -0.70411424D-05 -0.28199784D-06 0.26539969D-06 -0.12943023D-01 -0.46387195D-01 0.35929407D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.72743814D-08 -0.72743814D-08 0.14548763D-07 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.10038909D-06 0.10038909D-06 -0.20077818D-06 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.87422475D-06 -0.87422475D-06 0.17484495D-05 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.94003224D-05 0.94003224D-05 -0.18800645D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.91673419D-04 -0.91673419D-04 0.18334684D-03 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.13605085D-02 0.13605085D-02 -0.27210169D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.47982864D-11 0.00000000D+00 -0.14394854D-10 0.00000000D+00 0.17993555D-11 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.14394865D-10 0.00000000D+00 0.35987204D-11 0.00000000D+00 0.00000000D+00 0.17993574D-11 0.57571857D-08 0.00000000D+00 -0.17271557D-07 0.00000000D+00 0.21589446D-08 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.17271557D-07 0.00000000D+00 0.43178892D-08 0.00000000D+00 0.00000000D+00 0.21589447D-08 MO 111 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -4.201189 -0.85603766D-01 -0.16022220D+00 -0.27747171D+00 -0.45343338D+00 -0.70133719D+00 -0.10143933D+01 -0.13056087D+01 -0.13678078D+01 -0.96280816D+00 -0.31304513D+00 -0.19724503D-01 -0.85398475D-02 -0.29634574D-01 -0.11943665D+00 -0.29603827D+00 -0.58663388D+00 -0.39290257D+00 0.45957671D+00 0.58329746D+00 0.97890862D-03 0.22151638D-02 -0.66898351D-02 -0.81529520D-02 0.21525274D-01 0.15375615D+00 0.27018743D+00 0.86730601D-02 -0.21437238D-02 0.26536109D-03 -0.11403682D-01 0.19520106D-01 -0.72380245D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.42797227D-07 0.42797227D-07 -0.85594453D-07 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.91700581D-06 -0.91700581D-06 0.18340116D-05 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.96522051D-04 0.96522051D-04 -0.19304410D-03 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.12674437D-02 0.12674437D-02 -0.25348875D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.17419177D-02 0.17419177D-02 -0.34838355D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.47129381D-02 0.47129381D-02 -0.94258763D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.18812931D-06 0.00000000D+00 -0.56438792D-06 0.00000000D+00 0.70548487D-07 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.56438792D-06 0.00000000D+00 0.14109700D-06 0.00000000D+00 0.00000000D+00 0.70548487D-07 0.23924173D-04 0.00000000D+00 -0.71772518D-04 0.00000000D+00 0.89715648D-05 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.71772518D-04 0.00000000D+00 0.17943130D-04 0.00000000D+00 0.00000000D+00 0.89715648D-05 MO 112 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -2.732021 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.33238738D+01 0.48627407D+01 0.55224255D+01 0.57943234D+01 0.37675166D+01 0.23939921D+01 0.55180353D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.52845408D+00 0.61814695D+00 0.16317594D+01 0.87083439D+00 0.12961936D+01 -0.30026213D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.88885342D-02 0.00000000D+00 0.00000000D+00 -0.39334476D-03 0.00000000D+00 0.00000000D+00 0.32688946D-04 0.00000000D+00 0.00000000D+00 -0.45065789D-01 0.00000000D+00 0.00000000D+00 -0.33811762D-01 0.00000000D+00 0.00000000D+00 -0.83635318D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.97242222D-06 0.00000000D+00 0.00000000D+00 -0.97242223D-06 0.00000000D+00 0.00000000D+00 0.38896889D-05 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.52324540D-04 0.00000000D+00 0.00000000D+00 0.52324540D-04 0.00000000D+00 0.00000000D+00 -0.20929816D-03 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.12602987D-02 0.00000000D+00 0.00000000D+00 0.12602987D-02 0.00000000D+00 0.00000000D+00 -0.50411947D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.65642079D-02 0.00000000D+00 0.00000000D+00 0.65642079D-02 0.00000000D+00 0.00000000D+00 -0.26256831D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 MO 113 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -2.732021 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.33238738D+01 0.48627407D+01 0.55224255D+01 0.57943234D+01 0.37675166D+01 0.23939921D+01 0.55180353D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.52845408D+00 0.61814695D+00 0.16317594D+01 0.87083439D+00 0.12961936D+01 -0.30026213D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 0.88885342D-02 0.00000000D+00 0.00000000D+00 -0.39334476D-03 0.00000000D+00 0.00000000D+00 0.32688946D-04 0.00000000D+00 0.00000000D+00 -0.45065789D-01 0.00000000D+00 0.00000000D+00 -0.33811762D-01 0.00000000D+00 0.00000000D+00 -0.83635318D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.97242222D-06 0.00000000D+00 0.00000000D+00 -0.97242223D-06 0.00000000D+00 0.00000000D+00 0.38896889D-05 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.52324540D-04 0.00000000D+00 0.00000000D+00 0.52324540D-04 0.00000000D+00 0.00000000D+00 -0.20929816D-03 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.12602987D-02 0.00000000D+00 0.00000000D+00 0.12602987D-02 0.00000000D+00 0.00000000D+00 -0.50411947D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.65642079D-02 0.00000000D+00 0.00000000D+00 0.65642079D-02 0.00000000D+00 0.00000000D+00 -0.26256831D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 MO 114 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -2.722440 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.33266632D+01 0.48668216D+01 0.55270600D+01 0.57991860D+01 0.37706783D+01 0.23960011D+01 0.55226661D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.53125469D+00 0.62142290D+00 0.16404071D+01 0.87544949D+00 0.13030629D+01 -0.30185341D+00 0.00000000D+00 0.00000000D+00 0.85263394D-02 0.00000000D+00 0.00000000D+00 -0.37908839D-03 0.00000000D+00 0.00000000D+00 0.31319239D-04 0.00000000D+00 0.00000000D+00 -0.50488427D-01 0.00000000D+00 0.00000000D+00 -0.34562965D-01 0.00000000D+00 0.00000000D+00 -0.92101261D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.19308359D-05 0.00000000D+00 0.00000000D+00 -0.28962538D-05 0.00000000D+00 0.00000000D+00 -0.28962538D-05 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.10128746D-03 0.00000000D+00 0.00000000D+00 0.15193119D-03 0.00000000D+00 0.00000000D+00 0.15193119D-03 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.24877821D-02 0.00000000D+00 0.00000000D+00 0.37316731D-02 0.00000000D+00 0.00000000D+00 0.37316731D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.13237756D-01 0.00000000D+00 0.00000000D+00 0.19856635D-01 0.00000000D+00 0.00000000D+00 0.19856635D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 MO 115 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -0.299794 0.21612929D-01 0.40452322D-01 0.70055054D-01 0.11448122D+00 0.17707108D+00 0.25611036D+00 0.32963538D+00 0.34533917D+00 0.24308633D+00 0.79036503D-01 0.49799712D-02 0.23224545D-02 0.80592715D-02 0.32481398D-01 0.80509095D-01 0.15953803D+00 0.10685183D+00 -0.12498420D+00 -0.15863068D+00 -0.65020275D-03 -0.14713382D-02 0.44434681D-02 0.54152877D-02 -0.14297343D-01 -0.10212666D+00 -0.17946170D+00 0.73912591D-01 0.89112293D-01 0.18881985D-01 0.39354805D-02 -0.30398462D-01 0.10943650D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.12990522D-03 0.12990522D-03 -0.25981045D-03 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.17084191D-02 0.17084191D-02 -0.34168382D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.21821690D-02 0.21821690D-02 -0.43643381D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.96473002D-03 0.96473002D-03 -0.19294600D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.68597313D-02 0.68597313D-02 -0.13719463D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.25901842D-02 0.25901842D-02 -0.51803684D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.51169196D-04 0.00000000D+00 -0.15350759D-03 0.00000000D+00 0.19188448D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.15350759D-03 0.00000000D+00 0.38376899D-04 0.00000000D+00 0.00000000D+00 0.19188448D-04 -0.26250404D-04 0.00000000D+00 0.78751213D-04 0.00000000D+00 -0.98439001D-05 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.78751213D-04 0.00000000D+00 -0.19687812D-04 0.00000000D+00 0.00000000D+00 -0.98439001D-05 END DATA TOTAL ENERGY = -242.256060742111 THE VIRIAL(-V/T)= 2.00165639