*************************************************
******************* 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"] 4
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(4,4), &Units "Bohr"] 
              N      0.000000030372    0.000000004645    0.000000002646
              H      1.882788381184   -0.000000008920   -0.000000000882
              H     -0.941394212162    1.630542676345   -0.000000000882
              H     -0.941394199394   -1.630542672070   -0.000000000882
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 4
   &ATNO [&Type "ArrayOfIntegers", &Dim (4,1)] 
                                                         0

0                                                        7
1                                                        1
2                                                        1
3                                                        1
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (4,1)] 
                                                         0

0                                     -7.5073455976783343e-01
1                                      2.5024159087191133e-01
2                                      2.5024648382707593e-01
3                                      2.5024648506887226e-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"] 4
   &ATNO [&Type "ArrayOfIntegers", &Dim (4,1)] 
                                                         0

0                                                        7
1                                                        1
2                                                        1
3                                                        1
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (4,1)] 
                                                         0

0                                     -3.8624099631015785e-01
1                                      1.2874713395910320e-01
2                                      1.2874693117859415e-01
3                                      1.2874693117249347e-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"] 4 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 3 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (3,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           7                           1                           1
1                                                        0                           7                           2                           1
2                                                        0                           7                           3                           1
   &BondOrders [&Type "ArrayOfDoubles", &Dim (3,1)] "The bond orders"
                                                         0

0                                      9.3901088879317651e-01
1                                      9.3900901795936453e-01
2                                      9.3900901679538684e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (4,1)] "Atomic number of the elements"
                                                         0

0                                                        7
1                                                        1
2                                                        1
3                                                        1
   &NA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mulliken gross atomic population"
                                                         0

0                                      7.7507345597678281e+00
1                                      7.4975840912808855e-01
2                                      7.4975351617292407e-01
3                                      7.4975351493112763e-01
   &ZA [&Type "ArrayOfDoubles", &Dim (4,1)] "Total nuclear charge"
                                                         0

0                                      7.0000000000000000e+00
1                                      1.0000000000000000e+00
2                                      1.0000000000000000e+00
3                                      1.0000000000000000e+00
   &QA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -7.5073455976782810e-01
1                                      2.5024159087191145e-01
2                                      2.5024648382707593e-01
3                                      2.5024648506887237e-01
   &VA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's total valence"
                                                         0

0                                      2.8170289235479498e+00
1                                      9.4868163699998820e-01
2                                      9.4867976571841706e-01
3                                      9.4867976419000599e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's bonded valence"
                                                         0

0                                      2.8170289235479280e+00
1                                      9.4868163699997754e-01
2                                      9.4867976571842128e-01
3                                      9.4867976419000355e-01
   &FA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      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                                     -5.6505776704262104e+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"]      -5.6505776704262104e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -5.7392956354931854e+00
   &eCorr [&Type "Double"]      -3.1712631749139308e-01
   &eXC [&Type "Double"]      -6.0564219529845786e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 1
   &TOTAL [&Type "Double"]       3.8847030000000000e+00
   &PREP [&Type "Double"]       5.7822999999999999e-02
   &FOCK [&Type "Double"]       3.5585469999999999e+00
   &DENS [&Type "Double"]       2.5770000000000515e-03
   &ETOT [&Type "Double"]       5.6299999999959160e-04
   &POP [&Type "Double"]       1.2229999999999741e-03
   &TRAFO [&Type "Double"]       1.2500000000000844e-03
   &DIIS [&Type "Double"]       5.2750000000000297e-03
   &SOSCF [&Type "Double"]       2.8310000000006941e-03
   &XC [&Type "Double"]       1.4432810000000000e+00
   &FOCKSTART [&Type "Double"]       5.6699999999997031e-04
   &INT_BF [&Type "Double"]       6.0213299999999492e-01
   &INT_DENS [&Type "Double"]       2.2417899999999147e-01
   &INT_DENSIO [&Type "Double"]       1.4460735639000019e+04
   &INT_FUNC [&Type "Double"]       2.4465099999999562e-01
   &INT_POT [&Type "Double"]       3.0085900000000426e-01
   &INT_POTIO [&Type "Double"]       1.9216999999977336e-02
   &INT_SUM [&Type "Double"]       9.9999999997324451e-07
   &SPLITRIJ [&Type "Double"]       6.5844999999999487e-02
   &COSX [&Type "Double"]       2.3271000000000006e+00
$End
$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -5.6505776704262104e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 4
   &gradNorm [&Type "Double"]       1.5655539315016124e-06
   &grad [&Type "ArrayOfDoubles", &Dim (12,1)] 
                                                         0

0                                     -1.0894295511147080e-07
1                                      9.5548756114614545e-10
2                                     -1.2964429308705693e-09
3                                     -9.2891348688062259e-07
4                                      1.6039756649390783e-10
5                                      6.0773862367880457e-10
6                                      5.1936707387567616e-07
7                                     -7.2084846822195736e-07
8                                      7.8614064247658960e-10
9                                      5.1848525807474122e-07
10                                     7.1973260878932521e-07
11                                    -9.7426380818964794e-11
   &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"] 4
   &NumOfElectrons [&Type "Integer"] 10
   &NumOfBasisFuncts [&Type "Integer"] 49
   &NumOfAuxCBasisFuncts [&Type "Integer"] 0
   &NumOfAuxJBasisFuncts [&Type "Integer"] 82
   &NumOfAuxJKBasisFuncts [&Type "Integer"] 0
   &NumOfCABSBasisFuncts [&Type "Integer"] 0
$End
$SCF_Dipole_Moment
   &GeometryIndex 1
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.2492417748395768e-06
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      3.2988161811564002e-06
1                                      1.1816192499285172e-09
2                                     -3.0213583421005572e-11
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -4.9583622319104848e-08
1                                     -7.5824868606133577e-09
2                                     -4.3193666393811325e-09
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.2492325588372954e-06
1                                     -6.4008676106848406e-09
2                                     -4.3495802228021380e-09
   &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"]       1.3834923999999974e+01
   &SCF [&Type "Double"]       9.6364242000000019e+01
   &SCFGRAD [&Type "Double"]       3.9747135999999998e+01
   &PROP [&Type "Double"]       4.9331999999999709e-02
   &SUM [&Type "Double"]       1.4999563400000000e+02
$End
