*************************************************
******************* ORCA 6.1.1 ******************
*************************************************
$Calculation_Status
   &GeometryIndex 1
   &version [&Type "String"] "6.1.1"
   &progName [&Type "String"] "LeanSCF"
   &Status [&Type "String"] "NORMAL TERMINATION"
$End
$Geometry
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 3
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(3,4), &Units "Bohr"] 
              O      0.000000000000    0.000000000000    0.225372518184
              H      0.000000000000    1.442312684728   -0.901488183009
              H      0.000000000000   -1.442312684728   -0.901488183009
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 3
   &ATNO [&Type "ArrayOfIntegers", &Dim (3,1)] 
                                                         0

0                                                        8
1                                                        1
2                                                        1
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (3,1)] 
                                                         0

0                                     -3.1980031094719230e-01
1                                      1.5990015669263169e-01
2                                      1.5990015425456661e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 3
   &ATNO [&Type "ArrayOfIntegers", &Dim (3,1)] 
                                                         0

0                                                        8
1                                                        1
2                                                        1
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (3,1)] 
                                                         0

0                                     -1.5776128729387118e-01
1                                      7.8880644225504781e-02
2                                      7.8880643068353962e-02
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 3 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 2 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (2,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           8                           1                           1
1                                                        0                           8                           2                           1
   &BondOrders [&Type "ArrayOfDoubles", &Dim (2,1)] "The bond orders"
                                                         0

0                                      1.0042255259870807e+00
1                                      1.0042255271399294e+00
   &ATNO [&Type "ArrayOfIntegers", &Dim (3,1)] "Atomic number of the elements"
                                                         0

0                                                        8
1                                                        1
2                                                        1
   &NA [&Type "ArrayOfDoubles", &Dim (3,1)] "Mulliken gross atomic population"
                                                         0

0                                      8.3198003109471976e+00
1                                      8.4009984330736809e-01
2                                      8.4009984574543339e-01
   &ZA [&Type "ArrayOfDoubles", &Dim (3,1)] "Total nuclear charge"
                                                         0

0                                      8.0000000000000000e+00
1                                      1.0000000000000000e+00
2                                      1.0000000000000000e+00
   &QA [&Type "ArrayOfDoubles", &Dim (3,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -3.1980031094719763e-01
1                                      1.5990015669263191e-01
2                                      1.5990015425456661e-01
   &VA [&Type "ArrayOfDoubles", &Dim (3,1)] "Mayer's total valence"
                                                         0

0                                      2.0084510531270241e+00
1                                      1.0108635609229197e+00
2                                      1.0108635620757722e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (3,1)] "Mayer's bonded valence"
                                                         0

0                                      2.0084510531270103e+00
1                                      1.0108635609229204e+00
2                                      1.0108635620757691e+00
   &FA [&Type "ArrayOfDoubles", &Dim (3,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 1
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -7.6277706981116026e+01
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 1
   &nAlphaEl [&Type "Integer"] 5
   &nBetaEl [&Type "Integer"] 5
   &nTotalEl [&Type "Integer"] 10
   &finalEn [&Type "Double"]      -7.6277706981116026e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -6.6972600177162915e+00
   &eCorr [&Type "Double"]      -3.3105243101819182e-01
   &eXC [&Type "Double"]      -7.0283124487344830e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 1
   &TOTAL [&Type "Double"]       1.9525150000000000e+00
   &PREP [&Type "Double"]       7.0378999999999997e-02
   &FOCK [&Type "Double"]       1.7478929999999995e+00
   &DENS [&Type "Double"]       2.1260000000005164e-03
   &ETOT [&Type "Double"]       5.4099999999993043e-04
   &POP [&Type "Double"]       1.3690000000003977e-03
   &TRAFO [&Type "Double"]       7.1299999999996366e-04
   &DIIS [&Type "Double"]       3.2369999999999344e-03
   &SOSCF [&Type "Double"]       2.1889999999999965e-03
   &XC [&Type "Double"]       8.0400700000000025e-01
   &FOCKSTART [&Type "Double"]       5.6699999999958173e-04
   &INT_BF [&Type "Double"]       2.9401399999999095e-01
   &INT_DENS [&Type "Double"]       1.0251300000000271e-01
   &INT_DENSIO [&Type "Double"]       6.0296936089999899e+03
   &INT_FUNC [&Type "Double"]       2.4153600000001169e-01
   &INT_POT [&Type "Double"]       9.1105000000006819e-02
   &INT_POTIO [&Type "Double"]       2.0244999999993130e-02
   &INT_SUM [&Type "Double"]       2.0000000000297558e-06
   &SPLITRIJ [&Type "Double"]       4.5684000000000252e-02
   &COSX [&Type "Double"]       1.0262920000000002e+00
$End
$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -7.6277706981116026e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 3
   &gradNorm [&Type "Double"]       1.0507958531366608e-02
   &grad [&Type "ArrayOfDoubles", &Dim (9,1)] 
                                                         0

0                                      1.0206519021676394e-09
1                                     -4.8151844061598154e-10
2                                      4.6727655150476423e-03
3                                     -8.8649465237490848e-10
4                                      6.2263426981249582e-03
5                                     -2.3502943866267776e-03
6                                     -1.3415423848710637e-10
7                                     -6.2263422165723054e-03
8                                     -2.3502958201311371e-03
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Calculation_Info
   &GeometryIndex 1
   &Mult [&Type "Integer"] 1
   &Charge [&Type "Integer"] 0
   &NumOfAtoms [&Type "Integer"] 3
   &NumOfElectrons [&Type "Integer"] 10
   &NumOfBasisFuncts [&Type "Integer"] 24
   &NumOfAuxCBasisFuncts [&Type "Integer"] 0
   &NumOfAuxJBasisFuncts [&Type "Integer"] 71
   &NumOfAuxJKBasisFuncts [&Type "Integer"] 0
   &NumOfCABSBasisFuncts [&Type "Integer"] 0
$End
$SCF_Dipole_Moment
   &GeometryIndex 1
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       8.0539507365717489e-01
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                     -4.3356942979125650e-11
1                                      2.1970158244760674e-09
2                                      1.8729320432915708e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                     -9.9268827798633197e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                     -4.3356942979125650e-11
1                                      2.1970158244760674e-09
2                                     -8.0539507365717489e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Calculation_Timings
   &GeometryIndex 1
   &GTOINT [&Type "Double"]       5.2698100000000003e-01
   &SCF [&Type "Double"]       2.1559130000000000e+00
   &SCFGRAD [&Type "Double"]       1.2317200000000001e+00
   &PROP [&Type "Double"]       6.7865999999999982e-02
   &SUM [&Type "Double"]       3.9824800000000002e+00
$End
