GAUSSIAN 9 MOL ORBITALS 90 PRIMITIVES 2 NUCLEI F 1 (CENTRE 1) -10.73159994 2.99192084 -0.00000000 CHARGE = 9.0 F 2 (CENTRE 2) -8.82980414 1.08111896 0.00000000 CHARGE = 9.0 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 CENTRE ASSIGNMENTS 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 CENTRE ASSIGNMENTS 2 2 2 2 2 2 2 2 2 2 TYPE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 TYPE ASSIGNMENTS 3 3 3 4 4 4 2 3 4 5 6 7 8 9 10 1 2 3 4 5 TYPE ASSIGNMENTS 6 7 8 9 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 TYPE ASSIGNMENTS 1 1 2 2 2 3 3 3 4 4 4 2 3 4 5 6 7 8 9 10 TYPE ASSIGNMENTS 1 2 3 4 5 6 7 8 9 10 EXPONENTS 1.4710000E+04 2.2070000E+03 5.0280000E+02 1.4260000E+02 4.6470000E+01 EXPONENTS 1.6700000E+01 6.3560000E+00 1.3160000E+00 1.4710000E+04 2.2070000E+03 EXPONENTS 5.0280000E+02 1.4260000E+02 4.6470000E+01 1.6700000E+01 6.3560000E+00 EXPONENTS 1.3160000E+00 3.8970000E-01 2.2670000E+01 4.9770000E+00 1.3470000E+00 EXPONENTS 2.2670000E+01 4.9770000E+00 1.3470000E+00 2.2670000E+01 4.9770000E+00 EXPONENTS 1.3470000E+00 3.4710000E-01 3.4710000E-01 3.4710000E-01 1.6400000E+00 EXPONENTS 1.6400000E+00 1.6400000E+00 1.6400000E+00 1.6400000E+00 1.6400000E+00 EXPONENTS 9.8630000E-02 8.5020000E-02 8.5020000E-02 8.5020000E-02 4.6400000E-01 EXPONENTS 4.6400000E-01 4.6400000E-01 4.6400000E-01 4.6400000E-01 4.6400000E-01 EXPONENTS 1.4710000E+04 2.2070000E+03 5.0280000E+02 1.4260000E+02 4.6470000E+01 EXPONENTS 1.6700000E+01 6.3560000E+00 1.3160000E+00 1.4710000E+04 2.2070000E+03 EXPONENTS 5.0280000E+02 1.4260000E+02 4.6470000E+01 1.6700000E+01 6.3560000E+00 EXPONENTS 1.3160000E+00 3.8970000E-01 2.2670000E+01 4.9770000E+00 1.3470000E+00 EXPONENTS 2.2670000E+01 4.9770000E+00 1.3470000E+00 2.2670000E+01 4.9770000E+00 EXPONENTS 1.3470000E+00 3.4710000E-01 3.4710000E-01 3.4710000E-01 1.6400000E+00 EXPONENTS 1.6400000E+00 1.6400000E+00 1.6400000E+00 1.6400000E+00 1.6400000E+00 EXPONENTS 9.8630000E-02 8.5020000E-02 8.5020000E-02 8.5020000E-02 4.6400000E-01 EXPONENTS 4.6400000E-01 4.6400000E-01 4.6400000E-01 4.6400000E-01 4.6400000E-01 MO 1 OCC NO = 2.00000000 ORB. ENERGY = -26.44825210 4.85451192E-01 9.01322527E-01 1.51295835E+00 2.21417342E+00 2.57324213E+00 1.86825914E+00 5.34247787E-01 9.49663738E-03 -1.06276658E-04 -2.03097199E-04 -3.32560027E-04 -5.31127671E-04 -6.32459179E-04 -6.80312780E-04 -2.16828575E-04 3.33465760E-04 -7.85257975E-04 2.47534015E-03 1.95384132E-03 8.22821023E-04 -2.48706229E-03 -1.96309387E-03 -8.26717546E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 -6.01545564E-05 6.04394223E-05 0.00000000E+00 -8.64041328E-05 -8.88885670E-05 1.75292700E-04 5.25872231E-04 0.00000000E+00 0.00000000E+00 6.59692105E-05 7.34242936E-06 -7.37719992E-06 0.00000000E+00 -2.12623917E-05 -2.18737631E-05 4.31361548E-05 1.29407020E-04 0.00000000E+00 0.00000000E+00 4.85451192E-01 9.01322527E-01 1.51295835E+00 2.21417342E+00 2.57324213E+00 1.86825914E+00 5.34247787E-01 9.49663738E-03 -1.06276658E-04 -2.03097199E-04 -3.32560027E-04 -5.31127671E-04 -6.32459179E-04 -6.80312780E-04 -2.16828575E-04 3.33465760E-04 -7.85257975E-04 -2.47534015E-03 -1.95384132E-03 -8.22821023E-04 2.48706229E-03 1.96309387E-03 8.26717546E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.01545564E-05 -6.04394223E-05 0.00000000E+00 -8.64041328E-05 -8.88885670E-05 1.75292700E-04 5.25872231E-04 0.00000000E+00 0.00000000E+00 6.59692105E-05 -7.34242936E-06 7.37719992E-06 0.00000000E+00 -2.12623917E-05 -2.18737631E-05 4.31361548E-05 1.29407020E-04 0.00000000E+00 0.00000000E+00 MO 2 OCC NO = 2.00000000 ORB. ENERGY = -26.44802626 4.85874857E-01 9.02109133E-01 1.51427875E+00 2.21610578E+00 2.57548786E+00 1.86988961E+00 5.34714037E-01 9.50492532E-03 -4.27634133E-04 -8.17218910E-04 -1.33814914E-03 -2.13714212E-03 -2.54487804E-03 -2.73743051E-03 -8.72470979E-04 1.34179362E-03 -2.12645242E-03 2.10939843E-03 1.66499534E-03 7.01179340E-04 -2.11938763E-03 -1.67288004E-03 -7.04499822E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.01768175E-03 1.02250105E-03 0.00000000E+00 -1.80632724E-04 -1.85826574E-04 3.66459298E-04 1.09936563E-03 0.00000000E+00 0.00000000E+00 5.42142201E-05 1.45295039E-05 -1.45983093E-05 0.00000000E+00 -1.72865171E-04 -1.77835675E-04 3.50700846E-04 1.05209080E-03 0.00000000E+00 0.00000000E+00 -4.85874857E-01 -9.02109133E-01 -1.51427875E+00 -2.21610578E+00 -2.57548786E+00 -1.86988961E+00 -5.34714037E-01 -9.50492532E-03 4.27634133E-04 8.17218910E-04 1.33814914E-03 2.13714212E-03 2.54487804E-03 2.73743051E-03 8.72470979E-04 -1.34179362E-03 2.12645242E-03 2.10939843E-03 1.66499534E-03 7.01179340E-04 -2.11938763E-03 -1.67288004E-03 -7.04499822E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.01768175E-03 1.02250105E-03 0.00000000E+00 1.80632724E-04 1.85826574E-04 -3.66459298E-04 -1.09936563E-03 0.00000000E+00 0.00000000E+00 -5.42142201E-05 1.45295039E-05 -1.45983093E-05 0.00000000E+00 1.72865171E-04 1.77835675E-04 -3.50700846E-04 -1.05209080E-03 0.00000000E+00 0.00000000E+00 MO 3 OCC NO = 2.00000000 ORB. ENERGY = -1.76786572 -6.57247452E-04 -1.22029144E-03 -2.04837899E-03 -2.99774697E-03 -3.48388646E-03 -2.52941713E-03 -7.23312667E-04 -1.28574012E-05 -1.05356207E-01 -2.01338196E-01 -3.29679760E-01 -5.26527632E-01 -6.26981518E-01 -6.74420664E-01 -2.14950646E-01 3.30577649E-01 1.22610323E-01 1.97317156E-01 1.55746843E-01 6.55896539E-02 -1.98251564E-01 -1.56484392E-01 -6.59002581E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.74941484E-03 -8.79084827E-03 0.00000000E+00 7.10647320E-03 7.31081024E-03 -1.44172834E-02 -4.32513676E-02 0.00000000E+00 0.00000000E+00 7.55699215E-04 -2.07881774E-04 2.08866212E-04 0.00000000E+00 1.06528722E-03 1.09591811E-03 -2.16120533E-03 -6.48354362E-03 0.00000000E+00 0.00000000E+00 -6.57247452E-04 -1.22029144E-03 -2.04837899E-03 -2.99774697E-03 -3.48388646E-03 -2.52941713E-03 -7.23312667E-04 -1.28574012E-05 -1.05356207E-01 -2.01338196E-01 -3.29679760E-01 -5.26527632E-01 -6.26981518E-01 -6.74420664E-01 -2.14950646E-01 3.30577649E-01 1.22610323E-01 -1.97317156E-01 -1.55746843E-01 -6.55896539E-02 1.98251564E-01 1.56484392E-01 6.59002581E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -8.74941484E-03 8.79084827E-03 0.00000000E+00 7.10647320E-03 7.31081024E-03 -1.44172834E-02 -4.32513676E-02 0.00000000E+00 0.00000000E+00 7.55699215E-04 2.07881774E-04 -2.08866212E-04 0.00000000E+00 1.06528722E-03 1.09591811E-03 -2.16120533E-03 -6.48354362E-03 0.00000000E+00 0.00000000E+00 MO 4 OCC NO = 2.00000000 ORB. ENERGY = -1.51150300 8.47678720E-04 1.57385941E-03 2.64187754E-03 3.86631596E-03 4.49330979E-03 3.26229195E-03 9.32885710E-04 1.65827122E-05 -1.14291474E-01 -2.18413701E-01 -3.57639922E-01 -5.71182474E-01 -6.80155861E-01 -7.31618325E-01 -2.33180624E-01 3.58613961E-01 1.52993440E-01 -1.96411784E-01 -1.55032212E-01 -6.52887017E-02 1.97341905E-01 1.55766377E-01 6.55978807E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.15959438E-05 -2.16982128E-05 0.00000000E+00 -4.10018800E-03 -4.21808337E-03 8.31827137E-03 2.49545356E-02 0.00000000E+00 0.00000000E+00 3.28410625E-03 1.02728017E-06 -1.03214492E-06 0.00000000E+00 9.50435407E-04 9.77763893E-04 -1.92819930E-03 -5.78453334E-03 0.00000000E+00 0.00000000E+00 -8.47678720E-04 -1.57385941E-03 -2.64187754E-03 -3.86631596E-03 -4.49330979E-03 -3.26229195E-03 -9.32885710E-04 -1.65827122E-05 1.14291474E-01 2.18413701E-01 3.57639922E-01 5.71182474E-01 6.80155861E-01 7.31618325E-01 2.33180624E-01 -3.58613961E-01 -1.52993440E-01 -1.96411784E-01 -1.55032212E-01 -6.52887017E-02 1.97341905E-01 1.55766377E-01 6.55978807E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.15959438E-05 -2.16982128E-05 0.00000000E+00 4.10018800E-03 4.21808337E-03 -8.31827137E-03 -2.49545356E-02 0.00000000E+00 0.00000000E+00 -3.28410625E-03 1.02728017E-06 -1.03214492E-06 0.00000000E+00 -9.50435407E-04 -9.77763893E-04 1.92819930E-03 5.78453334E-03 0.00000000E+00 0.00000000E+00 MO 5 OCC NO = 2.00000000 ORB. ENERGY = -0.81106202 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.51128968E+00 -1.19289473E+00 -5.02363652E-01 -1.50416660E+00 -1.18727232E+00 -4.99995888E-01 3.67055476E-01 2.89725094E-01 1.22011903E-01 -7.64808072E-02 -7.61203343E-02 1.85753264E-02 -2.48939103E-02 2.48939103E-02 0.00000000E+00 2.35217902E-04 6.04612487E-03 -6.07475670E-03 0.00000000E+00 -8.21103323E-04 -8.17233260E-04 1.99426010E-04 -3.56760669E-03 3.56760669E-03 0.00000000E+00 3.37096482E-05 8.66484826E-04 -8.70588123E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.51128968E+00 -1.19289473E+00 -5.02363652E-01 -1.50416660E+00 -1.18727232E+00 -4.99995888E-01 3.67055476E-01 2.89725094E-01 1.22011903E-01 -7.64808072E-02 -7.61203343E-02 1.85753264E-02 2.48939103E-02 -2.48939103E-02 0.00000000E+00 -2.35217902E-04 -6.04612487E-03 6.07475670E-03 0.00000000E+00 -8.21103323E-04 -8.17233260E-04 1.99426010E-04 3.56760669E-03 -3.56760669E-03 0.00000000E+00 -3.37096483E-05 -8.66484826E-04 8.70588123E-04 MO 6 OCC NO = 2.00000000 ORB. ENERGY = -0.81106202 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.60159791E-01 -2.05349939E-01 -8.64790016E-02 -2.58933593E-01 -2.04382074E-01 -8.60714048E-02 -2.13225553E+00 -1.68303696E+00 -7.08777205E-01 -1.31657293E-02 -1.31036760E-02 -1.07905603E-01 -4.28534291E-03 4.28534291E-03 0.00000000E+00 4.04914035E-05 -3.51224380E-02 3.52887626E-02 0.00000000E+00 -1.41348195E-04 -1.40681986E-04 -1.15848214E-03 -6.14142890E-04 6.14142890E-04 0.00000000E+00 5.80292128E-06 -5.03348181E-03 5.05731819E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.60159791E-01 -2.05349939E-01 -8.64790016E-02 -2.58933593E-01 -2.04382074E-01 -8.60714048E-02 -2.13225553E+00 -1.68303696E+00 -7.08777205E-01 -1.31657293E-02 -1.31036760E-02 -1.07905603E-01 4.28534291E-03 -4.28534291E-03 0.00000000E+00 -4.04914035E-05 3.51224380E-02 -3.52887626E-02 0.00000000E+00 -1.41348195E-04 -1.40681986E-04 -1.15848214E-03 6.14142890E-04 -6.14142890E-04 0.00000000E+00 -5.80292128E-06 5.03348181E-03 -5.05731819E-03 MO 7 OCC NO = 2.00000000 ORB. ENERGY = -0.75174783 -6.03088682E-03 -1.11973649E-02 -1.87958764E-02 -2.75072541E-02 -3.19680584E-02 -2.32098708E-02 -6.63709965E-03 -1.17979204E-04 2.79185905E-02 5.33530847E-02 8.73626194E-02 1.39525803E-01 1.66145316E-01 1.78716327E-01 5.69602801E-02 -8.76005533E-02 -4.20487605E-02 1.42316556E+00 1.12333639E+00 4.73070555E-01 -1.42990505E+00 -1.12865603E+00 -4.75310812E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.70890704E-02 -7.74541308E-02 0.00000000E+00 1.60194796E-02 1.64800981E-02 -3.24995777E-02 -9.74976452E-02 0.00000000E+00 0.00000000E+00 -3.56364218E-03 6.94213374E-04 -6.97500867E-04 0.00000000E+00 2.86937725E-03 2.95188232E-03 -5.82125957E-03 -1.74635838E-02 0.00000000E+00 0.00000000E+00 -6.03088682E-03 -1.11973649E-02 -1.87958764E-02 -2.75072541E-02 -3.19680584E-02 -2.32098708E-02 -6.63709965E-03 -1.17979204E-04 2.79185905E-02 5.33530847E-02 8.73626194E-02 1.39525803E-01 1.66145316E-01 1.78716327E-01 5.69602801E-02 -8.76005533E-02 -4.20487605E-02 -1.42316556E+00 -1.12333639E+00 -4.73070555E-01 1.42990505E+00 1.12865603E+00 4.75310812E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.70890704E-02 7.74541308E-02 0.00000000E+00 1.60194796E-02 1.64800981E-02 -3.24995777E-02 -9.74976452E-02 0.00000000E+00 0.00000000E+00 -3.56364218E-03 -6.94213374E-04 6.97500867E-04 0.00000000E+00 2.86937725E-03 2.95188232E-03 -5.82125957E-03 -1.74635838E-02 0.00000000E+00 0.00000000E+00 MO 8 OCC NO = 2.00000000 ORB. ENERGY = -0.67227324 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 0.00000000E+00 0.00000000E+00 5.34830445E-01 4.22153628E-01 1.77781520E-01 5.32309657E-01 4.20163914E-01 1.76943592E-01 2.23169803E+00 1.76152915E+00 7.41832613E-01 2.88766247E-02 2.87405220E-02 1.20494087E-01 -4.71749850E-04 4.71749850E-04 0.00000000E+00 4.45747609E-06 -1.96848033E-03 1.97780220E-03 0.00000000E+00 5.76049510E-04 5.73334446E-04 2.40369367E-03 1.69480417E-04 -1.69480417E-04 0.00000000E+00 -1.60138875E-06 7.07194430E-04 -7.10543396E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 0.00000000E+00 0.00000000E+00 -5.34830445E-01 -4.22153628E-01 -1.77781520E-01 -5.32309657E-01 -4.20163914E-01 -1.76943592E-01 -2.23169803E+00 -1.76152915E+00 -7.41832613E-01 -2.88766247E-02 -2.87405220E-02 -1.20494087E-01 -4.71749850E-04 4.71749850E-04 0.00000000E+00 4.45747609E-06 -1.96848033E-03 1.97780220E-03 0.00000000E+00 -5.76049510E-04 -5.73334446E-04 -2.40369367E-03 1.69480417E-04 -1.69480417E-04 0.00000000E+00 -1.60138875E-06 7.07194430E-04 -7.10543396E-04 MO 9 OCC NO = 2.00000000 ORB. ENERGY = -0.67227324 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.58177205E+00 -1.24852804E+00 -5.25792502E-01 -1.57431676E+00 -1.24264342E+00 -5.23314313E-01 7.54584108E-01 5.95610107E-01 2.50829231E-01 -8.54032116E-02 -8.50006852E-02 4.07415888E-02 1.39520989E-03 -1.39520989E-03 0.00000000E+00 -1.31830773E-05 -6.65584660E-04 6.68736581E-04 0.00000000E+00 -1.70367828E-03 -1.69564842E-03 8.12739457E-04 -5.01241820E-04 5.01241820E-04 0.00000000E+00 4.73614019E-06 2.39117332E-04 -2.40249688E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 -0.00000000E+00 0.00000000E+00 0.00000000E+00 1.58177205E+00 1.24852804E+00 5.25792502E-01 1.57431676E+00 1.24264342E+00 5.23314313E-01 -7.54584108E-01 -5.95610107E-01 -2.50829231E-01 8.54032116E-02 8.50006852E-02 -4.07415888E-02 1.39520989E-03 -1.39520989E-03 0.00000000E+00 -1.31830772E-05 -6.65584660E-04 6.68736581E-04 0.00000000E+00 1.70367828E-03 1.69564842E-03 -8.12739457E-04 -5.01241820E-04 5.01241820E-04 0.00000000E+00 4.73614019E-06 2.39117332E-04 -2.40249688E-04 END DATA RHF ENERGY = -199.1269174295 VIRIAL(-V/T) = 2.00162431 ----- END OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----