************************************************* ******************* 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 0.201879442887 H 0.000000000000 1.483771386380 -0.807515881821 H 0.000000000000 -1.483771386380 -0.807515881821 $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 -3.5905012456030150e-01 1 1.7952506228016574e-01 2 1.7952506228011877e-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 -1.4874038658380684e-01 1 7.4370193291905307e-02 2 7.4370193291885545e-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 9.9461298502062556e-01 1 9.9461298502064743e-01 &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 8.3590501245603015e+00 1 8.2047493771983493e-01 2 8.2047493771988134e-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 -3.5905012456030150e-01 1 1.7952506228016507e-01 2 1.7952506228011866e-01 &VA [&Type "ArrayOfDoubles", &Dim (3,1)] "Mayer's total valence" 0 0 1.9892259700412434e+00 1 1.0035278700498738e+00 2 1.0035278700498940e+00 &BVA [&Type "ArrayOfDoubles", &Dim (3,1)] "Mayer's bonded valence" 0 0 1.9892259700412729e+00 1 1.0035278700498760e+00 2 1.0035278700498977e+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 -7.5960188531861490e+01 &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state" 0 0 1 $End $SCF_Timings &GeometryIndex 1 &TOTAL [&Type "Double"] 3.5223999999999991e-02 &PREP [&Type "Double"] 1.6265999999999999e-02 &FOCK [&Type "Double"] 2.4167999999999999e-02 &DENS [&Type "Double"] 5.1400000000002138e-04 &ETOT [&Type "Double"] 1.5599999999999642e-04 &POP [&Type "Double"] 7.0800000000000030e-04 &TRAFO [&Type "Double"] 2.1299999999999444e-04 &DIIS [&Type "Double"] 2.8819999999999853e-03 &SOSCF [&Type "Double"] 4.9800000000000538e-04 &J [&Type "Double"] 2.5255000000000003e-02 &FOCKSTART [&Type "Double"] 1.1499999999999705e-04 $End $Single_Point_Data &GeometryIndex 1 &FinalEnergy [&Type "Double"] -7.5960188531861490e+01 "Final single point energy" &Converged [&Type "Boolean"] true $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"] 0 &NumOfAuxJKBasisFuncts [&Type "Integer"] 0 &NumOfCABSBasisFuncts [&Type "Integer"] 0 $End $SCF_Dipole_Moment &GeometryIndex 1 &dipoleMagnitude [&Type "Double", &Units "a.u."] 7.9124139485675682e-01 &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution" 0 0 0.0000000000000000e+00 1 0.0000000000000000e+00 2 9.7967808757675273e-02 &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution" 0 0 0.0000000000000000e+00 1 0.0000000000000000e+00 2 -8.8920920361443212e-01 &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total" 0 0 0.0000000000000000e+00 1 0.0000000000000000e+00 2 -7.9124139485675682e-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 >OINT [&Type "Double"] 9.3007000000000006e-02 &SCF [&Type "Double"] 1.1863600000000002e-01 &PROP [&Type "Double"] 3.0882999999999994e-02 &SUM [&Type "Double"] 2.4252600000000002e-01 $End