*************************************************
******************* 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                                     -6.7883585325546392e-01
1                                      3.3941792578765595e-01
2                                      3.3941792746785049e-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                                     -3.3000455172897603e-01
1                                      1.6500227636216203e-01
2                                      1.6500227536686729e-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                                      8.9634515930301883e-01
1                                      8.9634515793324332e-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                                      8.6788358532554728e+00
1                                      6.6058207421234405e-01
2                                      6.6058207253214940e-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                                     -6.7883585325547280e-01
1                                      3.3941792578765595e-01
2                                      3.3941792746785060e-01
   &VA [&Type "ArrayOfDoubles", &Dim (3,1)] "Mayer's total valence"
                                                         0

0                                      1.7926903172363344e+00
1                                      9.0125378194891126e-01
2                                      9.0125378057913541e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (3,1)] "Mayer's bonded valence"
                                                         0

0                                      1.7926903172362620e+00
1                                      9.0125378194890304e-01
2                                      9.0125378057912753e-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                                     -7.6382329581348372e+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"]      -7.6382329581348372e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -6.6918159429464499e+00
   &eCorr [&Type "Double"]      -3.2682101850137080e-01
   &eXC [&Type "Double"]      -7.0186369614478208e+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"]      -3.8294580000000000e-03
   &NPoints [&Type "Integer"] 338
   &SurfaceArea [&Type "Double"]       2.3605614990199999e+02
$End
$SCF_Timings
   &GeometryIndex 1
   &TOTAL [&Type "Double"]       3.7204260000000002e+00
   &PREP [&Type "Double"]       8.2904999999999993e-02
   &FOCK [&Type "Double"]       3.3874399999999998e+00
   &DENS [&Type "Double"]       2.6240000000008479e-03
   &ETOT [&Type "Double"]       8.7600000000054301e-04
   &POP [&Type "Double"]       1.3970000000003147e-03
   &TRAFO [&Type "Double"]       1.2679999999996028e-03
   &DIIS [&Type "Double"]       5.6229999999997116e-03
   &SOSCF [&Type "Double"]       3.1929999999992242e-03
   &XC [&Type "Double"]       1.2542720000000001e+00
   &FOCKSTART [&Type "Double"]       6.7100000000014370e-04
   &SOLV [&Type "Double"]       1.4234999999999898e-01
   &SOLV_INIT [&Type "Double"]       4.5460000000000014e-03
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       5.0722499999999604e-01
   &INT_DENS [&Type "Double"]       1.9235800000000269e-01
   &INT_DENSIO [&Type "Double"]       1.1206406279000004e+04
   &INT_FUNC [&Type "Double"]       2.4076599999998394e-01
   &INT_POT [&Type "Double"]       2.3355099999998363e-01
   &INT_POTIO [&Type "Double"]       2.2242000000027295e-02
   &INT_SUM [&Type "Double"]       1.0000000000287557e-06
   &SPLITRIJ [&Type "Double"]       6.1163000000000065e-02
   &COSX [&Type "Double"]       2.1940160000000000e+00
$End
$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -7.6382329581348372e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 3
   &gradNorm [&Type "Double"]       1.3569079838958142e-02
   &grad [&Type "ArrayOfDoubles", &Dim (9,1)] 
                                                         0

0                                      4.3017758679337767e-10
1                                     -2.7193018986868757e-09
2                                      9.3877395430349824e-03
3                                     -8.9738279757103957e-10
4                                      5.0953643095070890e-03
5                                     -4.6938713174607110e-03
6                                      4.6719569259843686e-10
7                                     -5.0953615902143805e-03
8                                     -4.6938682151971452e-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."]       8.6735138961772340e-01
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                     -1.7011110337229504e-10
1                                      3.1205848079196574e-09
2                                      1.2533688836860857e-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                                     -1.7011110337229504e-10
1                                      3.1205848079196574e-09
2                                     -8.6735138961772340e-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"]       5.6632799999999994e-01
   &SCF [&Type "Double"]       3.9342920000000001e+00
   &SCFGRAD [&Type "Double"]       2.1303120000000000e+00
   &PROP [&Type "Double"]       5.3655000000000008e-02
   &SUM [&Type "Double"]       6.6845869999999996e+00
$End
