Title Card Required GAUSSIAN 12 MOL ORBITALS 57 PRIMITIVES 2 NUCLEI Be 1 (CENTRE 1) 0.00000000 0.00000000 -1.71091091 CHARGE = 4.0 O 2 (CENTRE 2) 0.00000000 0.00000000 0.85545546 CHARGE = 8.0 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 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 2 2 2 2 2 2 2 TYPE ASSIGNMENTS 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 2 3 4 2 TYPE ASSIGNMENTS 3 4 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 2 TYPE ASSIGNMENTS 3 4 2 3 4 5 6 7 8 9 10 5 6 7 8 9 10 EXPONENTS 0.5151862D+03 0.7751104D+02 0.1755248D+02 0.4802894D+01 0.1451621D+01 EXPONENTS 0.1328163D+00 0.4583737D-01 0.3631692D+01 0.7169569D+00 0.1954193D+00 EXPONENTS 0.3631692D+01 0.7169569D+00 0.1954193D+00 0.3631692D+01 0.7169569D+00 EXPONENTS 0.1954193D+00 0.6051547D-01 0.6051547D-01 0.6051547D-01 0.3018188D-01 EXPONENTS 0.3018188D-01 0.3018188D-01 0.2266177D+04 0.3408701D+03 0.7736314D+02 EXPONENTS 0.2147964D+02 0.6658943D+01 0.8097598D+00 0.2553077D+00 0.7657245D-01 EXPONENTS 0.1772150D+02 0.3863551D+01 0.1048092D+01 0.1772150D+02 0.3863551D+01 EXPONENTS 0.1048092D+01 0.1772150D+02 0.3863551D+01 0.1048092D+01 0.2764154D+00 EXPONENTS 0.2764154D+00 0.2764154D+00 0.6900228D-01 0.6900228D-01 0.6900228D-01 EXPONENTS 0.1200000D+01 0.1200000D+01 0.1200000D+01 0.1200000D+01 0.1200000D+01 EXPONENTS 0.1200000D+01 0.1799202D+00 0.1799202D+00 0.1799202D+00 0.1799202D+00 EXPONENTS 0.1799202D+00 0.1799202D+00 MO 1 MO 0.0 OCC NO = 1.9999787 ORB. ENERGY = 0.000000 0.44002547D+00 0.78727326D+00 0.11239363D+01 0.10619442D+01 0.40648892D+00 0.24305316D-04 0.17266280D-03 0.43979314D-16 0.33642553D-16 0.20179332D-16 0.26223843D-16 0.20060273D-16 0.12032467D-16 -0.62345091D-02 -0.47691696D-02 -0.28606229D-02 0.88889946D-17 0.14484510D-17 0.60362883D-03 0.35588826D-17 0.78284847D-18 -0.99206491D-04 -0.21632406D+00 -0.39006838D+00 -0.57407487D+00 -0.57099454D+00 -0.22640595D+00 -0.32521767D-02 0.55147506D-02 -0.46398011D-03 -0.93759227D-15 -0.74334007D-15 -0.32374766D-15 0.17408845D-15 0.13802047D-15 0.60112194D-16 -0.39668684D-02 -0.31450049D-02 -0.13697472D-02 0.78889032D-16 -0.11705799D-16 -0.42448130D-02 -0.25214672D-16 -0.20756845D-17 -0.44773762D-04 -0.32847472D-02 -0.33736464D-02 0.66583937D-02 -0.68780030D-19 -0.87895729D-16 0.57506712D-15 -0.27697857D-03 -0.27752338D-03 0.55450195D-03 -0.42825191D-21 0.13962607D-16 0.15173799D-16 MO 2 MO 0.0 OCC NO = 1.9999629 ORB. ENERGY = 0.000000 -0.76637631D-01 -0.13711651D+00 -0.19575189D+00 -0.18495494D+00 -0.70796693D-01 -0.74046793D-03 0.47636974D-03 -0.22108579D-16 -0.16912248D-16 -0.10144232D-16 -0.27421471D-16 -0.20976415D-16 -0.12581983D-16 0.32927903D-03 0.25188632D-03 0.15108537D-03 0.42370730D-18 -0.11742528D-17 -0.47669194D-04 -0.57758334D-18 -0.78745020D-18 0.46445793D-04 -0.12343784D+01 -0.22257903D+01 -0.32757597D+01 -0.32581828D+01 -0.12919073D+01 -0.17083438D-01 0.57268178D-02 -0.11291993D-02 0.19726281D-15 0.15639351D-15 0.68114226D-16 -0.13164049D-15 -0.10436696D-15 -0.45455047D-16 0.79391156D-02 0.62942741D-02 0.27413516D-02 -0.19494132D-16 0.19827593D-16 0.11358580D-03 0.54981318D-17 0.21245880D-17 0.61290063D-04 0.46254774D-03 0.48761066D-03 -0.95015840D-03 0.19123264D-19 0.57807108D-15 -0.79478171D-16 0.99252019D-05 0.96286405D-05 -0.19553842D-04 -0.22924973D-21 -0.16845390D-16 -0.12469558D-16 MO 3 MO 0.0 OCC NO = 1.9832049 ORB. ENERGY = 0.000000 -0.26991609D-01 -0.48292140D-01 -0.68943396D-01 -0.65140733D-01 -0.24934443D-01 0.44459971D-02 -0.10158221D-02 -0.37640004D-16 -0.28793215D-16 -0.17270623D-16 0.10376329D-15 0.79375090D-16 0.47610426D-16 0.20555097D-01 0.15723891D-01 0.94314370D-02 0.55345322D-17 0.41028339D-17 -0.87502913D-03 -0.71393802D-17 0.50189275D-17 0.12116678D-03 -0.36690971D+00 -0.66159943D+00 -0.97369494D+00 -0.96847035D+00 -0.38400972D+00 0.36749810D+00 0.10943849D+00 0.47327885D-02 0.27134130D-15 0.21512428D-15 0.93693297D-16 0.70677173D-15 0.56034138D-15 0.24404605D-15 0.17954124D+00 0.14234353D+00 0.61995023D-01 -0.94498045D-16 -0.10908032D-15 0.10674111D-01 0.26661743D-16 -0.10066839D-16 0.13528720D-02 -0.12049688D-01 -0.90010390D-02 0.21050727D-01 0.23568854D-17 0.12487839D-15 -0.81509512D-15 -0.25686460D-03 -0.33014774D-03 0.58701233D-03 -0.56869641D-19 -0.25077325D-16 0.34445327D-16 MO 4 MO 0.0 OCC NO = 1.9618259 ORB. ENERGY = 0.000000 0.83638697D-01 0.14964250D+00 0.21363439D+00 0.20185110D+00 0.77264172D-01 -0.62710686D-01 -0.68788961D-02 -0.51587350D-16 -0.39462421D-16 -0.23670180D-16 -0.65328517D-16 -0.49973907D-16 -0.29975134D-16 -0.78091890D-01 -0.59737417D-01 -0.35831441D-01 0.14564508D-16 -0.14210943D-17 0.90704572D-03 -0.72244469D-17 -0.32171901D-17 -0.51013746D-03 0.66308532D-02 0.11956535D-01 0.17596777D-01 0.17502357D-01 0.69398875D-02 -0.12517624D-02 0.31395225D-01 0.22887135D-01 0.26752507D-15 0.21209871D-15 0.92375565D-16 -0.24700657D-15 -0.19583127D-15 -0.85290591D-16 0.18923963D+01 0.15003260D+01 0.65343849D+00 -0.59531008D-16 0.79340090D-16 0.94161963D-01 0.10886038D-16 0.56195999D-17 0.31775296D-04 0.25667915D-01 0.26679521D-01 -0.52347436D-01 0.78166031D-18 -0.38370922D-16 0.66793101D-15 0.54157626D-03 0.52250071D-03 -0.10640770D-02 -0.14828166D-19 -0.10662704D-16 -0.11171027D-16 MO 5 MO 0.0 OCC NO = 1.9529741 ORB. ENERGY = 0.000000 -0.37807238D-18 -0.67642966D-18 -0.96569250D-18 -0.91242847D-18 -0.34925759D-18 0.11439544D-17 0.11211626D-18 0.85878347D-01 0.65693770D-01 0.39404155D-01 0.11949110D-16 0.91406284D-17 0.54826925D-17 0.15398815D-17 0.11779526D-17 0.70655446D-18 0.46727615D-03 -0.74846295D-18 -0.22255885D-19 0.27174219D-03 -0.70515157D-18 0.10251655D-19 -0.31482115D-17 -0.56767507D-17 -0.83546375D-17 -0.83098087D-17 -0.32949355D-17 0.39195529D-17 0.62059820D-18 -0.34806081D-18 0.17919634D+01 0.14207009D+01 0.61875930D+00 -0.14812217D-15 -0.11743393D-15 -0.51146117D-16 -0.30899908D-16 -0.24498005D-16 -0.10669641D-16 0.11096169D+00 0.90935324D-17 -0.15246461D-17 0.56481756D-02 0.49916698D-18 0.14816813D-19 -0.56487078D-18 -0.55260171D-18 0.11174725D-17 0.64388296D-23 -0.81391353D-01 0.19299826D-17 -0.13218313D-19 -0.13760656D-19 0.26978969D-19 -0.11754068D-22 -0.52513992D-02 -0.29709602D-17 MO 6 MO 0.0 OCC NO = 1.9496783 ORB. ENERGY = 0.000000 -0.15689471D-21 -0.28070878D-21 -0.40074878D-21 -0.37864496D-21 -0.14493698D-21 -0.31645147D-21 0.46519531D-22 -0.84177866D-18 -0.64392964D-18 -0.38623912D-18 0.85537300D-01 0.65432881D-01 0.39247670D-01 -0.18544697D-20 -0.14186010D-20 -0.85089914D-21 0.13606564D-19 0.48371439D-03 -0.77183865D-22 -0.23938580D-20 0.27394276D-03 -0.88483551D-24 0.94268569D-21 0.16998196D-20 0.25016735D-20 0.24882502D-20 0.98662004D-21 -0.81966414D-21 0.11889149D-21 0.37153244D-21 -0.18992640D-16 -0.15057708D-16 -0.65580988D-17 0.17954956D+01 0.14235013D+01 0.61997896D+00 0.10455401D-19 0.82892308D-20 0.36102171D-20 -0.11569876D-17 0.11106593D+00 0.74795968D-21 -0.73448268D-19 0.55871480D-02 -0.85947012D-23 0.27088553D-21 0.39402118D-22 -0.31028765D-21 0.13700828D-20 0.91423756D-18 -0.81155531D-01 0.89972867D-23 -0.81841842D-24 -0.81788683D-23 0.22146270D-21 0.83657362D-19 -0.51682869D-02 MO 7 MO 0.0 OCC NO = 0.0486003 ORB. ENERGY = 0.000000 0.31641808D-19 0.56612061D-19 0.80821180D-19 0.76363382D-19 0.29230227D-19 0.31305947D-20 0.33390717D-21 -0.65433812D-16 -0.50054454D-16 -0.30023448D-16 -0.15985795D+00 -0.12228544D+00 -0.73348726D-01 0.70890820D-20 0.54228864D-20 0.32527325D-20 -0.15932377D-18 -0.10201408D-02 0.21782301D-21 0.24988703D-18 -0.12486086D-03 0.30353770D-21 -0.55261182D-19 -0.99645134D-19 -0.14665061D-18 -0.14586373D-18 -0.57836658D-19 0.51286908D-19 0.13003151D-19 0.13489863D-20 0.88091938D-15 0.69840878D-15 0.30417868D-15 0.25828270D+01 0.20477119D+01 0.89184203D+00 -0.19571067D-18 -0.15516295D-18 -0.67578277D-19 -0.32820103D-16 -0.65960121D-01 -0.11336310D-19 -0.41247176D-17 -0.11277242D-01 -0.38991923D-21 0.13423762D-19 0.13188448D-19 -0.26612210D-19 0.20122932D-19 0.48442185D-16 0.97363700D-01 0.23239792D-21 0.15350813D-21 -0.38590605D-21 0.52958964D-22 0.35386826D-17 0.10841212D-01 MO 8 MO 0.0 OCC NO = 0.0471199 ORB. ENERGY = 0.000000 0.28488292D-15 0.50969938D-15 0.72766305D-15 0.68752784D-15 0.26317057D-15 -0.17688847D-15 -0.30779653D-16 -0.15837789D+00 -0.12115325D+00 -0.72669623D-01 0.66320003D-16 0.50732357D-16 0.30430065D-16 -0.95695588D-16 -0.73203597D-16 -0.43908668D-16 -0.12047374D-02 -0.62327532D-16 -0.24310953D-16 -0.13311439D-03 -0.54476293D-16 -0.68150314D-17 -0.27879149D-15 -0.50270758D-15 -0.73984923D-15 -0.73587940D-15 -0.29178471D-15 0.40595752D-15 0.10495543D-16 0.88675562D-16 0.26161960D+01 0.20741674D+01 0.90336424D+00 -0.53862279D-14 -0.42702987D-14 -0.18598475D-14 -0.27826486D-14 -0.22061340D-14 -0.96083979D-15 -0.70789288D-01 0.66499253D-15 0.99385926D-16 -0.10774199D-01 0.74231917D-16 -0.75815104D-17 0.11923726D-15 0.15041742D-15 -0.26965469D-15 0.65011659D-21 0.42416980D-01 -0.86509549D-15 0.70393644D-17 0.72784972D-17 -0.14317862D-16 -0.24814129D-22 0.99536826D-02 -0.18030679D-16 MO 9 MO 0.0 OCC NO = 0.0353727 ORB. ENERGY = 0.000000 -0.11514383D+00 -0.20601002D+00 -0.29410646D+00 -0.27788464D+00 -0.10636814D+00 0.14293243D+00 0.15124879D-01 0.82172436D-15 0.62858884D-15 0.37703746D-15 -0.31723233D-15 -0.24267104D-15 -0.14555790D-15 0.13602410D+00 0.10405342D+00 0.62412878D-01 0.81275813D-17 -0.22308632D-16 0.28153508D-02 0.43309495D-16 -0.18535769D-16 0.30380853D-03 0.87917932D-01 0.15853070D+00 0.23331420D+00 0.23206230D+00 0.92015391D-01 -0.14074674D+00 -0.51799195D-01 -0.51936574D-01 0.23218358D-14 0.18407933D-14 0.80172258D-15 -0.19069240D-14 -0.15118437D-14 -0.65845483D-15 0.26970245D+01 0.21382497D+01 0.93127407D+00 0.67384654D-16 0.32787458D-15 -0.69169463D-01 -0.22723835D-15 0.37138570D-16 -0.47682630D-03 -0.72209223D-02 -0.18219488D-01 0.25440410D-01 -0.85096128D-17 -0.14499510D-14 0.69085978D-15 -0.16367510D-02 -0.16999207D-02 0.33366717D-02 -0.48738360D-19 0.42603375D-15 -0.15686343D-15 MO 10 MO 0.0 OCC NO = 0.0143200 ORB. ENERGY = 0.000000 0.24693457D-01 0.44180393D-01 0.63073335D-01 0.59594443D-01 0.22811445D-01 0.21756425D-01 -0.26316791D-03 0.16823579D-15 0.12869418D-15 0.77192790D-16 -0.68190263D-15 -0.52163037D-15 -0.31288209D-15 -0.20087648D-01 -0.15366310D-01 -0.92169543D-02 -0.96605573D-16 -0.33389495D-16 0.18268217D-03 0.33748740D-16 -0.24417208D-16 -0.31399574D-03 -0.39579508D+00 -0.71368458D+00 -0.10503502D+01 -0.10447143D+01 -0.41424131D+00 0.94171529D+00 -0.36029007D+00 -0.14043603D-01 -0.22934340D-14 -0.18182758D-14 -0.79191553D-15 -0.34386957D-14 -0.27262600D-14 -0.11873708D-14 0.52973980D+00 0.41998727D+00 0.18291748D+00 0.27494633D-15 0.60716431D-15 -0.37045361D-01 -0.19651212D-16 0.58097800D-16 -0.52635028D-02 -0.35678339D-01 0.28826945D-01 0.68513940D-02 0.49934865D-16 -0.22693094D-15 0.10348696D-14 0.43273605D-03 0.20349800D-02 -0.24677161D-02 0.12419576D-17 -0.93008133D-16 -0.29057033D-15 MO 11 MO 0.0 OCC NO = 0.0035015 ORB. ENERGY = 0.000000 -0.19825711D-01 -0.35471247D-01 -0.50639880D-01 -0.47846772D-01 -0.18314694D-01 0.10921664D-01 0.46539521D-03 -0.30146351D-14 -0.23060847D-14 -0.13832259D-14 0.47249058D-14 0.36143787D-14 0.21679611D-14 0.54612388D-01 0.41776463D-01 0.25058179D-01 -0.40712047D-15 0.98113451D-16 -0.97331488D-03 -0.69498807D-16 0.46492693D-16 0.38272887D-03 -0.11292158D-01 -0.20361646D-01 -0.29966821D-01 -0.29806027D-01 -0.11818435D-01 0.46013919D-01 -0.46335020D-01 -0.50553661D-02 -0.18822270D-13 -0.14922636D-13 -0.64992706D-14 0.16278603D-13 0.12905971D-13 0.56209504D-14 -0.21664525D+00 -0.17176027D+00 -0.74806923D-01 0.28853653D-14 -0.30287125D-14 0.56144420D-01 0.53400449D-15 -0.26683402D-15 0.39938586D-03 -0.44451526D-01 -0.17227749D+01 0.17672264D+01 -0.12972913D-14 -0.27820006D-13 -0.43948420D-14 0.11742435D-02 -0.17879398D-01 0.16705154D-01 -0.14738805D-16 -0.57292354D-15 0.16778273D-14 MO 12 MO 0.0 OCC NO = 0.0034608 ORB. ENERGY = 0.000000 0.11068539D-16 0.19803320D-16 0.28271849D-16 0.26712479D-16 0.10224950D-16 0.51453261D-17 0.10975222D-17 -0.24704956D-17 -0.18898381D-17 -0.11335546D-17 -0.67540072D-02 -0.51665665D-02 -0.30989877D-02 0.29824969D-16 0.22815002D-16 0.13684796D-16 0.38819634D-17 0.97039972D-02 0.76345655D-18 -0.50019288D-18 -0.14602646D-02 -0.92486581D-19 -0.67639389D-16 -0.12196511D-15 -0.17949956D-15 -0.17853641D-15 -0.70791757D-16 0.64483845D-16 0.21498350D-16 -0.25217226D-17 -0.18925309D-15 -0.15004327D-15 -0.65348497D-16 -0.46772567D+00 -0.37082135D+00 -0.16150420D+00 -0.98142691D-16 -0.77809297D-16 -0.33888362D-16 0.21530047D-16 0.56213026D-01 -0.49872218D-17 -0.51327590D-18 -0.17331575D-02 0.97283240D-18 -0.32315358D-16 -0.31917333D-16 0.64232691D-16 0.37346721D-17 0.13580202D-14 0.35013662D+01 0.13587607D-17 0.13507942D-17 -0.27095549D-17 0.42513552D-19 0.13698874D-16 0.34652221D-01 END DATA TOTAL ENERGY = -89.512043618711 THE VIRIAL(-V/T)= 2.00369502