*************************************************
******************* 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                                     -6.9708544178802256e-01
1                                      3.4854271922660018e-01
2                                      3.4854272256143082e-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                                     -3.3712607415435514e-01
1                                      1.6856303736732237e-01
2                                      1.6856303678705686e-01
   &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                                      8.8986338417794142e-01
1                                      8.8986338124297049e-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                                      8.6970854417880172e+00
1                                      6.5145728077340004e-01
2                                      6.5145727743856885e-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                                     -6.9708544178801723e-01
1                                      3.4854271922659996e-01
2                                      3.4854272256143115e-01
   &VA [&Type "ArrayOfDoubles", &Dim (3,1)] "Mayer's total valence"
                                                         0

0                                      1.7797267654209201e+00
1                                      8.9460318385660509e-01
2                                      8.9460318092163260e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (3,1)] "Mayer's bonded valence"
                                                         0

0                                      1.7797267654209119e+00
1                                      8.9460318385660131e-01
2                                      8.9460318092163038e-01
   &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                                     -7.6383361854173160e+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"]      -7.6383361854173160e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -6.6919407254249776e+00
   &eCorr [&Type "Double"]      -3.2687287618210542e-01
   &eXC [&Type "Double"]      -7.0188136016070830e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 1
   &Solvent [&Type "String"] "TOLUENE"
   &Epsilon [&Type "Double"]       2.3870000000000000e+00
   &Refrac [&Type "Double"]       1.4961000000000000e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -6.4637820000000004e-03
   &NPoints [&Type "Integer"] 312
   &SurfaceArea [&Type "Double"]       1.6465194615999999e+02
$End
$SCF_Timings
   &GeometryIndex 1
   &TOTAL [&Type "Double"]       3.6948319999999999e+00
   &PREP [&Type "Double"]       8.2795999999999995e-02
   &FOCK [&Type "Double"]       3.3596189999999995e+00
   &DENS [&Type "Double"]       5.1910000000003897e-03
   &ETOT [&Type "Double"]       8.8699999999930501e-04
   &POP [&Type "Double"]       1.3550000000002171e-03
   &TRAFO [&Type "Double"]       1.3210000000002386e-03
   &DIIS [&Type "Double"]       5.6170000000002052e-03
   &SOSCF [&Type "Double"]       3.1399999999999206e-03
   &XC [&Type "Double"]       1.2462040000000001e+00
   &FOCKSTART [&Type "Double"]       6.3799999999966661e-04
   &SOLV [&Type "Double"]       1.2570500000000007e-01
   &SOLV_INIT [&Type "Double"]       3.7649999999999975e-03
   &INT_PREP [&Type "Double"]       9.9999999969568876e-07
   &INT_BF [&Type "Double"]       4.9766299999999086e-01
   &INT_DENS [&Type "Double"]       1.9375699999999763e-01
   &INT_DENSIO [&Type "Double"]       1.1112576956999997e+04
   &INT_FUNC [&Type "Double"]       2.4242500000001277e-01
   &INT_POT [&Type "Double"]       2.3310700000002038e-01
   &INT_POTIO [&Type "Double"]       2.1726999999987395e-02
   &INT_SUM [&Type "Double"]       2.0000000000575113e-06
   &SPLITRIJ [&Type "Double"]       6.3030000000000100e-02
   &COSX [&Type "Double"]       2.1930859999999996e+00
$End
$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -7.6383361854173160e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 3
   &gradNorm [&Type "Double"]       1.4406940683531481e-02
   &grad [&Type "ArrayOfDoubles", &Dim (9,1)] 
                                                         0

0                                      4.9282891845451486e-10
1                                     -2.7076552254970320e-09
2                                      9.9135894452369935e-03
3                                     -8.7254102223531412e-10
4                                      5.4836614649398313e-03
5                                     -4.9567963284392622e-03
6                                      3.7972240793947390e-10
7                                     -5.4836587572881434e-03
8                                     -4.9567931064342183e-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"] 43
   &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."]       8.9421253283371516e-01
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                     -1.8256138037163812e-10
1                                      2.8971746243375285e-09
2                                      9.8475745152616798e-02
   &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                                     -1.8256138037163812e-10
1                                      2.8971746243375285e-09
2                                     -8.9421253283371516e-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"]       5.7119399999999998e-01
   &SCF [&Type "Double"]       3.9033390000000003e+00
   &SCFGRAD [&Type "Double"]       2.1384129999999999e+00
   &PROP [&Type "Double"]       5.7271000000000072e-02
   &SUM [&Type "Double"]       6.6702170000000001e+00
$End
