*************************************************
******************* 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"] 
              C      0.000000000000    0.000000000000    0.000000000000
              O      0.000000000000    0.000000000000    2.286568622045
              H      0.000000000000    1.783839109459   -1.029900742987
              H      0.000000000000   -1.783839109459   -1.029900742987
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 4
   &ATNO [&Type "ArrayOfIntegers", &Dim (4,1)] 
                                                         0

0                                                        6
1                                                        8
2                                                        1
3                                                        1
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (4,1)] 
                                                         0

0                                      5.8488703190389124e-02
1                                     -2.5763973108283089e-01
2                                      9.9575513953405248e-02
3                                      9.9575513939043625e-02
   &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                                                        6
1                                                        8
2                                                        1
3                                                        1
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (4,1)] 
                                                         0

0                                     -2.6855902920960784e-01
1                                      9.1017978456462423e-02
2                                      8.8770525377836473e-02
3                                      8.8770525375343690e-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"] 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                           6                           1                           8
1                                                        0                           6                           2                           1
2                                                        0                           6                           3                           1
   &BondOrders [&Type "ArrayOfDoubles", &Dim (3,1)] "The bond orders"
                                                         0

0                                      2.0980413011188874e+00
1                                      9.2609520261678535e-01
2                                      9.2609520260986988e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (4,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        8
2                                                        1
3                                                        1
   &NA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mulliken gross atomic population"
                                                         0

0                                      5.9415112968096144e+00
1                                      8.2576397310828451e+00
2                                      9.0042448604659520e-01
3                                      9.0042448606095649e-01
   &ZA [&Type "ArrayOfDoubles", &Dim (4,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      8.0000000000000000e+00
2                                      1.0000000000000000e+00
3                                      1.0000000000000000e+00
   &QA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mulliken gross atomic charge"
                                                         0

0                                      5.8488703190385571e-02
1                                     -2.5763973108284510e-01
2                                      9.9575513953404804e-02
3                                      9.9575513939043514e-02
   &VA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's total valence"
                                                         0

0                                      3.9502317063455417e+00
1                                      2.1277276301054808e+00
2                                      9.3224598116721902e-01
3                                      9.3224598115952284e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's bonded valence"
                                                         0

0                                      3.9502317063455425e+00
1                                      2.1277276301054342e+00
2                                      9.3224598116721924e-01
3                                      9.3224598115951773e-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                                     -1.1441773768098983e+02
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 1
   &nAlphaEl [&Type "Integer"] 8
   &nBetaEl [&Type "Integer"] 8
   &nTotalEl [&Type "Integer"] 16
   &finalEn [&Type "Double"]      -1.1441773768098983e+02  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -1.0550197918323077e+01
   &eCorr [&Type "Double"]      -5.1699147396651679e-01
   &eXC [&Type "Double"]      -1.1067189392289594e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 1
   &TOTAL [&Type "Double"]       3.6203349999999999e+00
   &PREP [&Type "Double"]       2.9158999999999997e-02
   &FOCK [&Type "Double"]       3.3506970000000007e+00
   &DENS [&Type "Double"]       3.3459999999991830e-03
   &ETOT [&Type "Double"]       6.3999999999919677e-04
   &POP [&Type "Double"]       1.5089999999999826e-03
   &TRAFO [&Type "Double"]       2.1789999999999310e-03
   &DIIS [&Type "Double"]       9.1939999999998134e-03
   &SOSCF [&Type "Double"]       5.7430000000002757e-03
   &J [&Type "Double"]       2.3938660000000000e+00
   &XC [&Type "Double"]       1.1903910000000004e+00
   &FOCKSTART [&Type "Double"]       6.9500000000042098e-04
   &INT_BF [&Type "Double"]       4.8272700000000968e-01
   &INT_DENS [&Type "Double"]       2.1019699999999830e-01
   &INT_DENSIO [&Type "Double"]       8.1425850439999940e+03
   &INT_FUNC [&Type "Double"]       1.2993399999999444e-01
   &INT_POT [&Type "Double"]       3.2662799999999392e-01
   &INT_POTIO [&Type "Double"]       1.0636999999997010e-02
   &INT_SUM [&Type "Double"]       1.9999999996134221e-06
$End
$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -1.1441773768098983e+02  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$Calculation_Info
   &GeometryIndex 1
   &Mult [&Type "Integer"] 1
   &Charge [&Type "Integer"] 0
   &NumOfAtoms [&Type "Integer"] 4
   &NumOfElectrons [&Type "Integer"] 16
   &NumOfBasisFuncts [&Type "Integer"] 74
   &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."]       9.4050053431677139e-01
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.3776519618302927e-12
1                                      4.0154227599203951e-12
2                                      1.2142995600496027e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                     -2.1548000943663741e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3776519618302927e-12
1                                      4.0154227599203951e-12
2                                     -9.4050053431677139e-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
$SCF_Chemical_Shift
   &GeometryIndex 1
   &numOfNucs [&Type "Integer"] 3
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
   &NUC [&Type "Integer"] 2 "Index of the nuclei"
   &NUC [&Type "Integer"] 3 "Index of the nuclei"
   &NUC [&Type "Integer"] 0 "Index of the nuclei"
   &Elems [&Type "Integer"] 1 "Atomic number of the nuclei"
   &Elems [&Type "Integer"] 1 "Atomic number of the nuclei"
   &Elems [&Type "Integer"] 6 "Atomic number of the nuclei"
   &SDSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Diamagnetic contribution"
                                                         0                           1                           2

0                                      2.2758239858084206e+01         6.1871757576851553e-11        -1.0311707434335385e-11
1                                      5.0156822665652752e-12         3.5221982511235872e+01        -6.9696809546002738e+00
2                                     -2.7031946361426440e-12        -7.5672218330880945e+00         2.9935753572989174e+01
   &SDSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Diamagnetic contribution"
                                                         0                           1                           2

0                                      2.2758239858356163e+01        -1.1128053483999171e-11        -1.1249658379952303e-11
1                                      5.3437731577159874e-12         3.5221982510978712e+01         6.9696809544540557e+00
2                                     -1.2913367043639828e-11         7.5672218329954006e+00         2.9935753573208199e+01
   &SDSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Diamagnetic contribution"
                                                         0                           1                           2

0                                      2.3322643361372522e+02         1.2523660031568477e-10        -1.5962891588074296e-10
1                                      6.0924345398824105e-12         2.5399499674405425e+02        -5.7161006260304124e-10
2                                     -8.5315779841250469e-12         5.4075443978180147e-11         2.6257302117929129e+02
   &SPSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Paramagnetic contribution"
                                                         0                           1                           2

0                                     -7.5040260426323335e-01        -1.7316752336295775e-11        -1.2044996824283406e-10
1                                     -8.1955289807212700e-11        -1.4363374336445141e+01         9.2471523066983519e+00
2                                     -2.4346165434505523e-10         5.8347632719570974e+00        -8.1694577021403845e+00
   &SPSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Paramagnetic contribution"
                                                         0                           1                           2

0                                     -7.5040260479690646e-01        -2.4009308064505636e-11        -9.1434305716063423e-11
1                                      1.5772121125154240e-11        -1.4363374336185824e+01        -9.2471523064911665e+00
2                                     -2.1335313110004343e-10        -5.8347632717491518e+00        -8.1694577019325685e+00
   &SPSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Paramagnetic contribution"
                                                         0                           1                           2

0                                     -1.2784268499563545e+02        -1.3743236232935278e-10        -3.3032292636695246e-09
1                                      6.6252884637019843e-10        -3.6388732250912369e+02         5.2068359887063947e-10
2                                     -3.3978235255844139e-09         1.9714513479215117e-09        -3.0805111834147164e+02
   &STot [&Type "ArrayOfDoubles", &Dim (3,3)] "Total tensor"
                                                         0                           1                           2

0                                      2.2007837253820973e+01         4.4555005240555778e-11        -1.3076167567716943e-10
1                                     -7.6939607540647427e-11         2.0858608174790731e+01         2.2774713520980781e+00
2                                     -2.4616484898119788e-10        -1.7324585611309971e+00         2.1766295870848790e+01
   &STot [&Type "ArrayOfDoubles", &Dim (3,3)] "Total tensor"
                                                         0                           1                           2

0                                      2.2007837253559256e+01        -3.5137361548504805e-11        -1.0268396409601573e-10
1                                      2.1115894282870226e-11         2.0858608174792888e+01        -2.2774713520371108e+00
2                                     -2.2626649814368326e-10         1.7324585612462489e+00         2.1766295871275631e+01
   &STot [&Type "ArrayOfDoubles", &Dim (3,3)] "Total tensor"
                                                         0                           1                           2

0                                      1.0538374861808977e+02        -1.2195762013668013e-11        -3.4628581795502676e-09
1                                      6.6862128091008089e-10        -1.0989232576506944e+02        -5.0926463732401772e-11
2                                     -3.4063551035685390e-09         2.0255267918996919e-09        -4.5478097162180347e+01
   &orientation [&Type "ArrayOfDoubles", &Dim (3,3)] "Eigenvectors"
                                                         0                           1                           2

0                                     -3.4464882661207253e-11         2.6093117954827068e-09        -1.0000000000000000e+00
1                                      9.7513378109795079e-01         2.2161703220107890e-01         5.4466006485762178e-10
2                                     -2.2161703220107892e-01         9.7513378109795079e-01         2.5520660822030704e-09
   &orientation [&Type "ArrayOfDoubles", &Dim (3,3)] "Eigenvectors"
                                                         0                           1                           2

0                                      4.7635547952803651e-11         2.1810517467168877e-09        -1.0000000000000000e+00
1                                      9.7513378113667881e-01        -2.2161703203067165e-01        -4.3690718282097307e-10
2                                      2.2161703203067168e-01         9.7513378113667881e-01         2.1373740853872524e-09
   &orientation [&Type "ArrayOfDoubles", &Dim (3,3)] "Eigenvectors"
                                                         0                           1                           2

0                                      2.3238169680476232e-11         1.0000000000000002e+00        -7.7025941180863811e-11
1                                      8.6450945886647233e-12         7.7025941180863811e-11         1.0000000000000000e+00
2                                      1.0000000000000000e+00        -2.3238169681142116e-11        -8.6450945868747755e-12
   &sTotEigen [&Type "ArrayOfDoubles", &Dim (3,1)] "Eigenvalues"
                                                         0

0                                      2.0785407774251620e+01
1                                      2.1839496271387908e+01
2                                      2.2007837253820973e+01
   &sTotEigen [&Type "ArrayOfDoubles", &Dim (3,1)] "Eigenvalues"
                                                         0

0                                      2.0785407774330039e+01
1                                      2.1839496271738476e+01
2                                      2.2007837253559256e+01
   &sTotEigen [&Type "ArrayOfDoubles", &Dim (3,1)] "Eigenvalues"
                                                         0

0                                     -4.5478097162180347e+01
1                                      1.0538374861808981e+02
2                                     -1.0989232576506944e+02
   &siso [&Type "Double"]       2.1544247099820161e+01
   &siso [&Type "Double"]       2.1544247099875925e+01
   &siso [&Type "Double"]      -1.6662224769720005e+01
   &saniso [&Type "Double"]       6.9538523100121097e-01
   &saniso [&Type "Double"]       6.9538523052499812e-01
   &saniso [&Type "Double"]      -1.3984515149302416e+02
$End
$SCF_Spin_Spin_Coupling
   &GeometryIndex 1
   &numOfNucPairs [&Type "Integer"] 1 "Number of nuclei pairs to calculate"
   &numOfNucPairsDSO [&Type "Integer"] 1 "number of nuclear pairs to calculate DSO"
   &numOfNucPairsPSO [&Type "Integer"] 1 "number of nuclear pairs to calculate PSO"
   &numOfNucPairsFC [&Type "Integer"] 1 "number of nuclear pairs to calculate FC"
   &numOfNucPairsSD [&Type "Integer"] 1 "number of nuclear pairs to calculate SD"
   &numOfNucPairsSD_FC [&Type "Integer"] 1 "number of nuclear pairs to calculate SD/FC"
   &pairsInfo [&Type "ArrayOfIntegers", &Dim (1,4)] "Pairs Info: Col1->Index of A. Col2->Atom. Num. of A.  Col3->Index of B. Col4->Atom. Num. of B."
                                                         0                           1                           2                           3

0                                                        2                           1                           3                           1
   &pairsDistances [&Type "ArrayOfDoubles", &Dim (1,1)] "The distances of each pair"
                                                         0

0                                      1.8879339999999998e+00
   &pairsTotalSSCIso [&Type "ArrayOfDoubles", &Dim (1,1)] "The Spin-Spin coupling constant for each pair"
                                                         0

0                                      3.7074205288323668e+01
   &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"]       1.5696499999999999e-01
   &SCF [&Type "Double"]       3.7617440000000002e+00
   &PROPINT [&Type "Double"]       2.9551339999999997e+00
   &RESPONSE [&Type "Double"]       5.1502710000000000e+00
   &PROP [&Type "Double"]       1.0435899999999876e-01
   &SUM [&Type "Double"]       1.2128473000000000e+01
$End
