*************************************************
******************* 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                                     -3.3676795040890894e-01
1                                      1.6838397628038626e-01
2                                      1.6838397412849282e-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                                     -1.6645537409416633e-01
1                                      8.3227687377126158e-02
2                                      8.3227686716994320e-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                                      1.0009786866800736e+00
1                                      1.0009786873770228e+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                                      8.3367679504089089e+00
1                                      8.3161602371961341e-01
2                                      8.3161602587150718e-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                                     -3.3676795040890894e-01
1                                      1.6838397628038659e-01
2                                      1.6838397412849282e-01
   &VA [&Type "ArrayOfDoubles", &Dim (3,1)] "Mayer's total valence"
                                                         0

0                                      2.0019573740570538e+00
1                                      1.0074954169389909e+00
2                                      1.0074954176359414e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (3,1)] "Mayer's bonded valence"
                                                         0

0                                      2.0019573740570964e+00
1                                      1.0074954169389996e+00
2                                      1.0074954176359487e+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                                     -7.6280909253972041e+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"]      -7.6280909253972041e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -6.6978995051660064e+00
   &eCorr [&Type "Double"]      -3.3123527300124816e-01
   &eXC [&Type "Double"]      -7.0291347781672542e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 1
   &Solvent [&Type "String"] "TOLUENE"
   &Epsilon [&Type "Double"]       2.3740999999999999e+00
   &Refrac [&Type "Double"]       1.4961000000000000e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -3.3333680000000002e-03
   &NPoints [&Type "Integer"] 338
   &SurfaceArea [&Type "Double"]       2.3605614990199999e+02
$End
$SCF_Timings
   &GeometryIndex 1
   &TOTAL [&Type "Double"]       2.1199400000000002e+00
   &PREP [&Type "Double"]       7.5270999999999991e-02
   &FOCK [&Type "Double"]       1.8861489999999999e+00
   &DENS [&Type "Double"]       1.8471999999999822e-02
   &ETOT [&Type "Double"]       7.4700000000044176e-04
   &POP [&Type "Double"]       1.3049999999998896e-03
   &TRAFO [&Type "Double"]       5.2629999999999622e-03
   &DIIS [&Type "Double"]       5.3790000000000227e-03
   &SOSCF [&Type "Double"]       1.4028000000000040e-02
   &XC [&Type "Double"]       8.6233899999999997e-01
   &FOCKSTART [&Type "Double"]       5.8999999999975739e-04
   &SOLV [&Type "Double"]       9.5700999999999870e-02
   &SOLV_INIT [&Type "Double"]       4.5480000000000034e-03
   &INT_PREP [&Type "Double"]       9.9999999991773336e-07
   &INT_BF [&Type "Double"]       2.9968099999999542e-01
   &INT_DENS [&Type "Double"]       1.0315300000000052e-01
   &INT_DENSIO [&Type "Double"]       6.5280714459999872e+03
   &INT_FUNC [&Type "Double"]       2.4108000000000671e-01
   &INT_POT [&Type "Double"]       9.2740000000001682e-02
   &INT_POTIO [&Type "Double"]       2.0856999999999654e-02
   &INT_SUM [&Type "Double"]       5.0000000002270450e-06
   &SPLITRIJ [&Type "Double"]       2.6621999999999937e-02
   &COSX [&Type "Double"]       1.0358909999999997e+00
$End
$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -7.6280909253972041e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 3
   &gradNorm [&Type "Double"]       8.2473832790115643e-03
   &grad [&Type "ArrayOfDoubles", &Dim (9,1)] 
                                                         0

0                                      1.3431857947227495e-09
1                                     -8.0090699878967786e-10
2                                      2.8896935779840673e-03
3                                     -1.1525719958160792e-09
4                                      5.2675348276518610e-03
5                                     -1.4448459674483234e-03
6                                     -1.9060160275430042e-10
7                                     -5.2675340267499988e-03
8                                     -1.4448474740010879e-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."]       8.3189859430022361e-01
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                     -4.8920658571933571e-11
1                                      4.5301972763367448e-10
2                                      1.6078968368610838e-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                                     -4.8920658571933571e-11
1                                      4.5301972763367448e-10
2                                     -8.3189859430022361e-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"]       5.2660600000000002e-01
   &SCF [&Type "Double"]       2.3177200000000000e+00
   &SCFGRAD [&Type "Double"]       1.2367920000000003e+00
   &PROP [&Type "Double"]       6.6025000000000666e-02
   &SUM [&Type "Double"]       4.1471430000000007e+00
$End
