[Molden Format] [Atoms] (AU) O 1 8 -1.087471244787 -0.000000000000 -0.000000000000 O 2 8 1.087471244787 -0.000000000000 -0.000000000000 [GTO] 1 0 s 6 1.00 5484.6717000000 0.0018311000 825.2349500000 0.0139501000 188.0469600000 0.0684451000 52.9645000000 0.2327143000 16.8975700000 0.4701930000 5.7996353000 0.3585209000 s 3 1.00 15.5396160000 -0.1107775000 3.5999336000 -0.1480263000 1.0137618000 1.1307670000 p 3 1.00 15.5396160000 0.0708743000 3.5999336000 0.3397528000 1.0137618000 0.7271586000 s 1 1.00 0.2700058000 1.0000000000 p 1 1.00 0.2700058000 1.0000000000 d 1 1.00 0.8000000000 1.0000000000 2 0 s 6 1.00 5484.6717000000 0.0018311000 825.2349500000 0.0139501000 188.0469600000 0.0684451000 52.9645000000 0.2327143000 16.8975700000 0.4701930000 5.7996353000 0.3585209000 s 3 1.00 15.5396160000 -0.1107775000 3.5999336000 -0.1480263000 1.0137618000 1.1307670000 p 3 1.00 15.5396160000 0.0708743000 3.5999336000 0.3397528000 1.0137618000 0.7271586000 s 1 1.00 0.2700058000 1.0000000000 p 1 1.00 0.2700058000 1.0000000000 d 1 1.00 0.8000000000 1.0000000000 [MO] Sym= A Ene= -2.07553357656717097e+01 Spin= Alpha Occup= 1.00000000000000000e+00 1 7.03050726022502070e-01 2 1.65821470197464321e-02 3 1.50656816690415392e-03 4 5.60197556865834775e-17 5 -1.76304541206054330e-16 6 2.86776834801380108e-03 7 -6.57083262939062271e-04 8 -1.00518911549078311e-16 9 1.51552425488163275e-16 10 -3.72932078803102189e-03 11 -2.86548309617826657e-03 12 -2.86548309617778649e-03 13 7.70539209553446056e-18 14 1.64882246599162724e-16 15 -6.64861488921029751e-17 16 7.03050726063637943e-01 17 1.65821470206706130e-02 18 -1.50656816697604281e-03 19 1.14276873234156016e-16 20 -5.87562883375909093e-17 21 2.86776834826182143e-03 22 6.57083262920266325e-04 23 -2.95375499276669143e-17 24 -1.17549434028062337e-16 25 -3.72932078819112169e-03 26 -2.86548309636510496e-03 27 -2.86548309636481266e-03 28 -2.07251683787610702e-16 29 7.52149542559584378e-17 30 -4.46018059819125931e-17 Sym= A Ene= 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6.06632300547380043e-03 15 -4.00854359846502705e-16 16 1.02272461438284639e-16 17 1.08514474838201399e-15 18 -1.25336347933534513e-15 19 -6.16226086112104610e-01 20 7.19200342302164924e-02 21 -8.04857596465655783e-15 22 5.53676745427581376e-15 23 1.11578839569844979e+00 24 -1.30224184631010736e-01 25 -8.08232576584916641e-17 26 5.21845654124613165e-16 27 7.35282852424397215e-16 28 -5.19775403719597712e-02 29 6.06632300547231898e-03 30 1.32045544069612478e-16 Sym= A Ene= 1.53276908394978872e+00 Spin= Alpha Occup= 0.00000000000000000e+00 1 7.29594225792193768e-02 2 1.31429294037438082e+00 3 2.11435774021008216e-01 4 1.98079189456277231e-15 5 -5.47788215348888821e-16 6 -5.69427188880789092e+00 7 -2.70815361446321567e+00 8 -2.81073544792977697e-15 9 -2.03757372249340297e-15 10 1.98491264422112956e-01 11 3.81315283820652995e-01 12 3.81315283820711726e-01 13 -1.05270791328736442e-16 14 2.35559976016193924e-15 15 -6.05148856724450916e-15 16 -7.29594225792237761e-02 17 -1.31429294037438282e+00 18 2.11435774020983736e-01 19 -1.02684097926233198e-15 20 -2.90758249057195704e-15 21 5.69427188880793089e+00 22 -2.70815361446317437e+00 23 2.29979014348627672e-15 24 3.94535757093531483e-15 25 -1.98491264422104019e-01 26 -3.81315283820735873e-01 27 -3.81315283820680140e-01 28 1.31966908887168492e-15 29 -6.78255653839054956e-15 30 -1.45984228911611217e-14 Sym= A Ene= 1.75161000367644082e+00 Spin= Alpha Occup= 0.00000000000000000e+00 1 3.42860689906750861e-16 2 1.21973682432164209e-14 3 2.46850456454960987e-15 4 7.70520038972645674e-16 5 6.46136932087487952e-15 6 -4.97419703946928877e-14 7 -2.44508706839520294e-14 8 -6.80174839508750462e-16 9 -1.77457211253234485e-15 10 2.26632523346153502e-15 11 3.57457009853357367e-03 12 -3.57457009852982623e-03 13 -3.87561670723382872e-15 14 -3.27808083950656811e-14 15 1.14168717047032020e+00 16 -4.71822029002602603e-16 17 -1.47000892960928567e-14 18 2.48037811817330997e-15 19 6.02873112302120853e-16 20 4.07791726151753755e-15 21 5.36277092126349927e-14 22 -2.47787374119412207e-14 23 3.94703973980033229e-16 24 2.72397762500721352e-15 25 -3.16117661887388177e-15 26 3.57457009852916140e-03 27 -3.57457009853422332e-03 28 2.78452474896926336e-15 29 3.17913668672197681e-14 30 1.14168717047034063e+00 Sym= A Ene= 1.75161000367645259e+00 Spin= Alpha Occup= 0.00000000000000000e+00 1 3.45631272223228610e-15 2 6.89436717087602933e-14 3 1.56862417173799172e-14 4 3.63578648822269796e-16 5 1.00018625986272447e-15 6 -2.78523022366701053e-13 7 -1.36590762580103044e-13 8 -2.73605690992960382e-16 9 4.12188566658105071e-16 10 1.25446186311921244e-14 11 5.70843585235181639e-01 12 -5.70843585235146112e-01 13 -1.55413779347398807e-15 14 -4.56531460530775908e-15 15 -7.14914019706405692e-03 16 -2.14512709936830340e-15 17 -6.30112859175851610e-14 18 1.08242247902224979e-14 19 -4.24100706442161734e-16 20 1.82252812339185537e-15 21 2.66598218585543909e-13 22 -1.30174316466848055e-13 23 1.07881707289784778e-15 24 -1.29393277253711945e-15 25 -1.33780506518643572e-14 26 5.70843585235160433e-01 27 -5.70843585235179973e-01 28 1.70811576460507257e-15 29 5.71538707031496899e-15 30 -7.14914019706283828e-03 Sym= A Ene= 1.79056203699110394e+00 Spin= Alpha Occup= 0.00000000000000000e+00 1 -2.78875193713969257e-16 2 -6.92944953599079500e-15 3 -2.21905098219326589e-15 4 5.86393911809360551e-03 5 -1.94015597786273725e-01 6 2.82982072979395088e-14 7 1.46716238393810756e-14 8 -3.49873336011858422e-04 9 1.15759872448660713e-02 10 -6.63753885479522984e-16 11 1.80147528830643189e-15 12 -4.94240234697964524e-15 13 -3.13342992837766857e-02 14 1.03673361614534332e+00 15 3.52731347897211563e-14 16 1.06483061934981554e-16 17 6.62650525646513927e-15 18 -1.87491700453445951e-15 19 5.86393911809117083e-03 20 -1.94015597786273336e-01 21 -2.76287706538371648e-14 22 1.46371955898948414e-14 23 -3.49873336010463000e-04 24 1.15759872448711193e-02 25 1.59925262885239594e-15 26 3.06527380819278624e-15 27 -1.89217789269548831e-15 28 3.13342992837788367e-02 29 -1.03673361614535242e+00 30 3.55450590362375977e-14 Sym= A Ene= 1.79056203699110772e+00 Spin= Alpha Occup= 0.00000000000000000e+00 1 -4.32112107453960327e-17 2 -5.62783763568257352e-16 3 1.40363757927250928e-16 4 1.94015597786274641e-01 5 5.86393911809170252e-03 6 2.30447852469604696e-15 7 4.64777306633342049e-16 8 -1.15759872448697662e-02 9 -3.49873336011126477e-04 10 1.94211391138692195e-16 11 -9.64202616280427047e-16 12 1.67531042803562987e-16 13 -1.03673361614535042e+00 14 -3.13342992837789755e-02 15 -9.42177669622241298e-15 16 3.46994668251760867e-17 17 1.50139649899629454e-15 18 7.64838479726725218e-17 19 1.94015597786273281e-01 20 5.86393911809142583e-03 21 -3.74596898227205410e-15 22 1.00352960036421731e-15 23 -1.15759872448669924e-02 24 -3.49873336009990992e-04 25 1.44697000979435394e-15 26 -1.30246715773779163e-15 27 1.37523310309158444e-15 28 1.03673361614534665e+00 29 3.13342992837777196e-02 30 -1.56385532248600338e-16 Sym= A Ene= 2.20486705719943998e+00 Spin= Alpha Occup= 0.00000000000000000e+00 1 1.48196218668112553e-16 2 3.21587080144318453e-15 3 2.35231270406342939e-16 4 -1.71831009324225574e-16 5 -3.36149874055810851e-17 6 -1.31401920564175663e-14 7 -5.63362269872908486e-15 8 6.99624649349062247e-17 9 4.13379174585345495e-16 10 -1.17559675502871180e-17 11 6.62530407543562183e-01 12 -6.62530407543561850e-01 13 1.64998314804670611e-15 14 -6.15627974388607828e-16 15 -1.02336228801971615e-01 16 -1.81863561949827293e-15 17 2.77905511663163092e-15 18 1.91621413112799268e-15 19 -5.47795409764484970e-16 20 5.74591808472907878e-16 21 1.68850750209874499e-14 22 -8.10306500081918340e-15 23 5.40955941646665354e-16 24 -7.13970124652820167e-16 25 -3.74401568832230864e-15 26 -6.62530407543563071e-01 27 6.62530407543551636e-01 28 -2.30058240094184427e-16 29 8.40932226243325875e-16 30 1.02336228801970214e-01 Sym= A Ene= 2.20486705719944354e+00 Spin= Alpha Occup= 0.00000000000000000e+00 1 2.39232063696160803e-16 2 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10 -9.05564171313677469e-15 11 4.38162231802545825e-15 12 5.43304816383321135e-15 13 1.82333686320385380e+00 14 4.09097424566685464e-01 15 -3.46871527892428260e-15 16 1.38313672073704694e-17 17 3.63511808231098630e-15 18 -5.23670011671135411e-15 19 -6.77433513144231336e-02 20 -1.51994023230294165e-02 21 9.84926510857387842e-15 22 -5.67188095691521229e-15 23 -5.33228230189853214e-01 24 -1.19639053034673190e-01 25 2.40145224245415061e-15 26 1.03333255916733612e-15 27 2.18967689100944701e-16 28 1.82333686320385580e+00 29 4.09097424566686463e-01 30 4.55655335370829593e-15 Sym= A Ene= 2.92972201113316189e+00 Spin= Alpha Occup= 0.00000000000000000e+00 1 -2.25280715526716760e-16 2 -6.82281864164077719e-15 3 -9.73777790837314539e-15 4 1.51994023230317236e-02 5 -6.77433513144267696e-02 6 -1.30884957575675336e-14 7 -4.42833766878734183e-15 8 1.19639053034671192e-01 9 -5.33228230189849883e-01 10 -6.98798030161329643e-16 11 -2.02044280448677857e-15 12 -2.65847490026419967e-15 13 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0.00000000000000000e+00 1 3.29637372334956837e-16 2 -2.32559760035296812e-15 3 -1.87948733312043613e-15 4 1.04735160034507838e-15 5 1.02019149521435091e-15 6 -8.96835456675210252e-16 7 2.41501727693394393e-16 8 -1.32248939505279100e-15 9 -1.98164930415258377e-16 10 -1.66457889898089123e-15 11 3.55417433941156088e-02 12 -3.55417433941117716e-02 13 8.54431817476814027e-16 14 2.05819496078614044e-15 15 1.32710436865786874e+00 16 -8.01377079931617248e-16 17 4.35529014351023124e-15 18 -1.08029319855678535e-15 19 -1.65253995297955001e-16 20 -6.56153161466157695e-16 21 3.51597245961594314e-16 22 -5.67457939318129569e-16 23 6.40995880664363878e-16 24 1.08035006507001504e-15 25 2.35488533349472909e-15 26 -3.55417433941154493e-02 27 3.55417433941083855e-02 28 5.42239281003294148e-16 29 3.69932211688577194e-15 30 -1.32710436865785075e+00 Sym= A Ene= 2.91202204874213422e+00 Spin= Beta Occup= 0.00000000000000000e+00 1 9.78853654215093849e-02 2 4.78469202365296387e-01 3 4.49603479813314444e-01 4 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