*************************************************
******************* 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"] 5
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(5,4), &Units "Bohr"] 
              C      0.000000000000    0.000000000000    0.000000000000
              H      1.189227332790    1.189227332790    1.189227332790
              H      1.189227332790   -1.189227332790   -1.189227332790
              H     -1.189227332790    1.189227332790   -1.189227332790
              H     -1.189227332790   -1.189227332790    1.189227332790
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 5
   &ATNO [&Type "ArrayOfIntegers", &Dim (5,1)] 
                                                         0

0                                                        6
1                                                        1
2                                                        1
3                                                        1
4                                                        1
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (5,1)] 
                                                         0

0                                     -5.2712706297410250e-01
1                                      1.3178176574711720e-01
2                                      1.3178176574402223e-01
3                                      1.3178176572942535e-01
4                                      1.3178176575353873e-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"] 5
   &ATNO [&Type "ArrayOfIntegers", &Dim (5,1)] 
                                                         0

0                                                        6
1                                                        1
2                                                        1
3                                                        1
4                                                        1
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (5,1)] 
                                                         0

0                                     -4.1670978540387615e-01
1                                      1.0417744635174675e-01
2                                      1.0417744635070103e-01
3                                      1.0417744634991333e-01
4                                      1.0417744635152970e-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"] 5 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 4 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (4,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           1
1                                                        0                           6                           2                           1
2                                                        0                           6                           3                           1
3                                                        0                           6                           4                           1
   &BondOrders [&Type "ArrayOfDoubles", &Dim (4,1)] "The bond orders"
                                                         0

0                                      9.7609780716266614e-01
1                                      9.7609780716938077e-01
2                                      9.7609780716151717e-01
3                                      9.7609780718162398e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (5,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        1
2                                                        1
3                                                        1
4                                                        1
   &NA [&Type "ArrayOfDoubles", &Dim (5,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.5271270629740998e+00
1                                      8.6821823425288303e-01
2                                      8.6821823425597666e-01
3                                      8.6821823427057498e-01
4                                      8.6821823424646105e-01
   &ZA [&Type "ArrayOfDoubles", &Dim (5,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      1.0000000000000000e+00
2                                      1.0000000000000000e+00
3                                      1.0000000000000000e+00
4                                      1.0000000000000000e+00
   &QA [&Type "ArrayOfDoubles", &Dim (5,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -5.2712706297409984e-01
1                                      1.3178176574711697e-01
2                                      1.3178176574402334e-01
3                                      1.3178176572942502e-01
4                                      1.3178176575353895e-01
   &VA [&Type "ArrayOfDoubles", &Dim (5,1)] "Mayer's total valence"
                                                         0

0                                      3.9043912286751952e+00
1                                      9.6954988228674954e-01
2                                      9.6954988228608618e-01
3                                      9.6954988229277006e-01
4                                      9.6954988229436490e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (5,1)] "Mayer's bonded valence"
                                                         0

0                                      3.9043912286751885e+00
1                                      9.6954988228674510e-01
2                                      9.6954988228608285e-01
3                                      9.6954988229277272e-01
4                                      9.6954988229436900e-01
   &FA [&Type "ArrayOfDoubles", &Dim (5,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      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                                     -4.0474112595470032e+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"]      -4.0474112595470032e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -4.8999619046340364e+00
   &eCorr [&Type "Double"]      -3.0130525236178179e-01
   &eXC [&Type "Double"]      -5.2012671569958178e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 1
   &TOTAL [&Type "Double"]       1.3673390000000001e+00
   &PREP [&Type "Double"]       2.8315000000000000e-02
   &FOCK [&Type "Double"]       1.2269260000000002e+00
   &DENS [&Type "Double"]       2.4140000000001383e-03
   &ETOT [&Type "Double"]       4.3099999999982042e-04
   &POP [&Type "Double"]       1.3519999999997978e-03
   &TRAFO [&Type "Double"]       1.3559999999999683e-03
   &DIIS [&Type "Double"]       5.6550000000000211e-03
   &SOSCF [&Type "Double"]       2.6299999999997992e-03
   &J [&Type "Double"]       6.1457499999999987e-01
   &XC [&Type "Double"]       7.2816900000000007e-01
   &FOCKSTART [&Type "Double"]       5.8000000000018800e-04
   &INT_BF [&Type "Double"]       2.9777400000000487e-01
   &INT_DENS [&Type "Double"]       1.2226099999999970e-01
   &INT_DENSIO [&Type "Double"]       2.5327270129999988e+03
   &INT_FUNC [&Type "Double"]       1.0340999999999390e-01
   &INT_POT [&Type "Double"]       1.7377599999999960e-01
   &INT_POTIO [&Type "Double"]       8.0770000000044834e-03
   &INT_SUM [&Type "Double"]       5.0000000001715339e-06
$End
$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -4.0474112595470032e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$Calculation_Info
   &GeometryIndex 1
   &Mult [&Type "Integer"] 1
   &Charge [&Type "Integer"] 0
   &NumOfAtoms [&Type "Integer"] 5
   &NumOfElectrons [&Type "Integer"] 10
   &NumOfBasisFuncts [&Type "Integer"] 55
   &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."]       3.4352808561806192e-12
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      0.0000000000000000e+00
1                                      2.8310263204892050e-12
2                                      1.9333675285726493e-12
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

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

0                                      0.0000000000000000e+00
1                                      2.8310263204892050e-12
2                                      1.9333675285726493e-12
   &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"] 5
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
   &NUC [&Type "Integer"] 1 "Index of the nuclei"
   &NUC [&Type "Integer"] 2 "Index of the nuclei"
   &NUC [&Type "Integer"] 3 "Index of the nuclei"
   &NUC [&Type "Integer"] 4 "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"] 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                                      3.0010854498467200e+01         4.3567815554364460e+00         4.3567815554056439e+00
1                                      4.3567815553550044e+00         3.0010854498319251e+01         4.3567815553484630e+00
2                                      4.3567815554967924e+00         4.3567815554833835e+00         3.0010854498528943e+01
   &SDSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Diamagnetic contribution"
                                                         0                           1                           2

0                                      3.0010854498639091e+01        -4.3567815553666129e+00        -4.3567815553543383e+00
1                                     -4.3567815554011027e+00         3.0010854498638540e+01         4.3567815552790323e+00
2                                     -4.3567815554298663e+00         4.3567815554147229e+00         3.0010854498618166e+01
   &SDSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Diamagnetic contribution"
                                                         0                           1                           2

0                                      3.0010854498549214e+01        -4.3567815553947584e+00         4.3567815552761866e+00
1                                     -4.3567815553879203e+00         3.0010854498562068e+01        -4.3567815553794498e+00
2                                      4.3567815553322946e+00        -4.3567815553949281e+00         3.0010854498593389e+01
   &SDSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Diamagnetic contribution"
                                                         0                           1                           2

0                                      3.0010854498550284e+01         4.3567815554324367e+00        -4.3567815554502305e+00
1                                      4.3567815553108451e+00         3.0010854498577132e+01        -4.3567815553457940e+00
2                                     -4.3567815553834226e+00        -4.3567815553928542e+00         3.0010854498612513e+01
   &SDSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Diamagnetic contribution"
                                                         0                           1                           2

0                                      2.4921437030609485e+02         9.3185504846689169e-11        -2.6744175856097647e-10
1                                     -3.0278455439012081e-10         2.4921437030598827e+02        -1.5403538759879527e-10
2                                      0.0000000000000000e+00         1.9630053734117995e-10         2.4921437030629093e+02
   &SPSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Paramagnetic contribution"
                                                         0                           1                           2

0                                      1.5653923825916412e+00        -1.2664607318466261e+00        -1.2664607318165595e+00
1                                     -1.2664607317790018e+00         1.5653923827319638e+00        -1.2664607317975201e+00
2                                     -1.2664607319330141e+00        -1.2664607319145276e+00         1.5653923825051594e+00
   &SPSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Paramagnetic contribution"
                                                         0                           1                           2

0                                      1.5653923823893472e+00         1.2664607317843595e+00         1.2664607317629326e+00
1                                      1.2664607318177421e+00         1.5653923823500886e+00        -1.2664607316896683e+00
2                                      1.2664607318338454e+00        -1.2664607318710526e+00         1.5653923824510809e+00
   &SPSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Paramagnetic contribution"
                                                         0                           1                           2

0                                      1.5653923825578604e+00         1.2664607318510970e+00        -1.2664607317100185e+00
1                                      1.2664607318205654e+00         1.5653923824805596e+00         1.2664607318238925e+00
2                                     -1.2664607317781558e+00         1.2664607318555652e+00         1.5653923824760401e+00
   &SPSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Paramagnetic contribution"
                                                         0                           1                           2

0                                      1.5653923825198610e+00        -1.2664607318443979e+00         1.2664607318568117e+00
1                                     -1.2664607317397443e+00         1.5653923824433917e+00         1.2664607317893888e+00
2                                      1.2664607318340810e+00         1.2664607318392316e+00         1.5653923824360529e+00
   &SPSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Paramagnetic contribution"
                                                         0                           1                           2

0                                     -5.5117084205007352e+01         2.6197774102737994e-12         5.0328774292503451e-10
1                                      3.7606951682331316e-10        -5.5117084205515788e+01         3.1591161930784833e-10
2                                      1.3563217773998403e-10        -2.2103040463622414e-10        -5.5117084206113631e+01
   &STot [&Type "ArrayOfDoubles", &Dim (3,3)] "Total tensor"
                                                         0                           1                           2

0                                      3.1576246881058843e+01         3.0903208235898196e+00         3.0903208235890842e+00
1                                      3.0903208235760027e+00         3.1576246881051215e+01         3.0903208235509432e+00
2                                      3.0903208235637782e+00         3.0903208235688560e+00         3.1576246881034102e+01
   &STot [&Type "ArrayOfDoubles", &Dim (3,3)] "Total tensor"
                                                         0                           1                           2

0                                      3.1576246881028439e+01        -3.0903208235822532e+00        -3.0903208235914059e+00
1                                     -3.0903208235833608e+00         3.1576246880988627e+01         3.0903208235893640e+00
2                                     -3.0903208235960209e+00         3.0903208235436703e+00         3.1576246881069245e+01
   &STot [&Type "ArrayOfDoubles", &Dim (3,3)] "Total tensor"
                                                         0                           1                           2

0                                      3.1576246881107075e+01        -3.0903208235436614e+00         3.0903208235661683e+00
1                                     -3.0903208235673549e+00         3.1576246881042628e+01        -3.0903208235555573e+00
2                                      3.0903208235541388e+00        -3.0903208235393631e+00         3.1576246881069430e+01
   &STot [&Type "ArrayOfDoubles", &Dim (3,3)] "Total tensor"
                                                         0                           1                           2

0                                      3.1576246881070144e+01         3.0903208235880388e+00        -3.0903208235934185e+00
1                                      3.0903208235711008e+00         3.1576246881020523e+01        -3.0903208235564055e+00
2                                     -3.0903208235493418e+00        -3.0903208235536228e+00         3.1576246881048565e+01
   &STot [&Type "ArrayOfDoubles", &Dim (3,3)] "Total tensor"
                                                         0                           1                           2

0                                      1.9409728610108749e+02         9.5805282256962966e-11         2.3584598436405803e-10
1                                      7.3284962433192354e-11         1.9409728610047247e+02         1.6187623170905306e-10
2                                      1.3492224791229411e-10        -2.4729867295044192e-11         1.9409728610017731e+02
   &orientation [&Type "ArrayOfDoubles", &Dim (3,3)] "Eigenvectors"
                                                         0                           1                           2

0                                      8.1410591617644190e-01         6.2435758277256559e-02         5.7735026919094812e-01
1                                     -3.5298200531753771e-01        -7.3625428391862713e-01         5.7735026918975230e-01
2                                     -4.6112391086184867e-01         6.7381852564307965e-01         5.7735026918817711e-01
   &orientation [&Type "ArrayOfDoubles", &Dim (3,3)] "Eigenvectors"
                                                         0                           1                           2

0                                      7.4243106712288842e-01         3.3979814189660962e-01        -5.7735026919053267e-01
1                                      6.6548935660335795e-01        -4.7306509374329331e-01         5.7735026918613064e-01
2                                      7.6941710524380411e-02         8.1286323563392926e-01         5.7735026919221377e-01
   &orientation [&Type "ArrayOfDoubles", &Dim (3,3)] "Eigenvectors"
                                                         0                           1                           2

0                                     -1.8776475032953710e-01         7.9461378366936886e-01         5.7735026919222610e-01
1                                     -7.8203809802305901e-01         2.3469784811528735e-01        -5.7735026918719812e-01
2                                     -5.9427334768956552e-01        -5.5991593555881480e-01         5.7735026918945298e-01
   &orientation [&Type "ArrayOfDoubles", &Dim (3,3)] "Eigenvectors"
                                                         0                           1                           2

0                                      6.1557921648746650e-01        -5.3640366785934956e-01        -5.7735026919168719e-01
1                                     -7.7232881129574538e-01        -2.6490540559066411e-01        -5.7735026918790489e-01
2                                     -1.5674959480387204e-01        -8.0130907345161306e-01         5.7735026918928478e-01
   &orientation [&Type "ArrayOfDoubles", &Dim (3,3)] "Eigenvectors"
                                                         0                           1                           2

0                                     -1.7537864497176953e-01        -1.6982094191269326e-01        -9.6974387266728934e-01
1                                     -1.5284130586376951e-01         9.7776436445368575e-01        -1.4358406188131601e-01
2                                      9.7256458197372342e-01         1.2303534163956960e-01        -1.9743464386452225e-01
   &sTotEigen [&Type "ArrayOfDoubles", &Dim (3,1)] "Eigenvalues"
                                                         0

0                                      2.8485926057467104e+01
1                                      2.8485926057482850e+01
2                                      3.7756888528194224e+01
   &sTotEigen [&Type "ArrayOfDoubles", &Dim (3,1)] "Eigenvalues"
                                                         0

0                                      2.8485926057425317e+01
1                                      2.8485926057470191e+01
2                                      3.7756888528190785e+01
   &sTotEigen [&Type "ArrayOfDoubles", &Dim (3,1)] "Eigenvalues"
                                                         0

0                                      2.8485926057507381e+01
1                                      2.8485926057529959e+01
2                                      3.7756888528181790e+01
   &sTotEigen [&Type "ArrayOfDoubles", &Dim (3,1)] "Eigenvalues"
                                                         0

0                                      2.8485926057464823e+01
1                                      2.8485926057490708e+01
2                                      3.7756888528183701e+01
   &sTotEigen [&Type "ArrayOfDoubles", &Dim (3,1)] "Eigenvalues"
                                                         0

0                                      1.9409728610013306e+02
1                                      1.9409728610046639e+02
2                                      1.9409728610113777e+02
   &siso [&Type "Double"]       3.1576246881048053e+01
   &siso [&Type "Double"]       3.1576246881028769e+01
   &siso [&Type "Double"]       3.1576246881073047e+01
   &siso [&Type "Double"]       3.1576246881046409e+01
   &siso [&Type "Double"]       1.9409728610057905e+02
   &saniso [&Type "Double"]       9.2709624707192475e+00
   &saniso [&Type "Double"]       9.2709624707430294e+00
   &saniso [&Type "Double"]       9.2709624706631217e+00
   &saniso [&Type "Double"]       9.2709624707059355e+00
   &saniso [&Type "Double"]       8.3804252426489256e-10
$End
$SCF_Spin_Spin_Coupling
   &GeometryIndex 1
   &numOfNucPairs [&Type "Integer"] 6 "Number of nuclei pairs to calculate"
   &numOfNucPairsDSO [&Type "Integer"] 6 "number of nuclear pairs to calculate DSO"
   &numOfNucPairsPSO [&Type "Integer"] 6 "number of nuclear pairs to calculate PSO"
   &numOfNucPairsFC [&Type "Integer"] 6 "number of nuclear pairs to calculate FC"
   &numOfNucPairsSD [&Type "Integer"] 6 "number of nuclear pairs to calculate SD"
   &numOfNucPairsSD_FC [&Type "Integer"] 6 "number of nuclear pairs to calculate SD/FC"
   &pairsInfo [&Type "ArrayOfIntegers", &Dim (6,4)] "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                                                        1                           1                           2                           1
1                                                        1                           1                           3                           1
2                                                        1                           1                           4                           1
3                                                        2                           1                           3                           1
4                                                        2                           1                           4                           1
5                                                        3                           1                           4                           1
   &pairsDistances [&Type "ArrayOfDoubles", &Dim (6,1)] "The distances of each pair"
                                                         0

0                                      1.7799631307282744e+00
1                                      1.7799631307282744e+00
2                                      1.7799631307282744e+00
3                                      1.7799631307282744e+00
4                                      1.7799631307282744e+00
5                                      1.7799631307282744e+00
   &pairsTotalSSCIso [&Type "ArrayOfDoubles", &Dim (6,1)] "The Spin-Spin coupling constant for each pair"
                                                         0

0                                     -1.2639956419148092e+01
1                                     -1.2639956419476407e+01
2                                     -1.2639956419395517e+01
3                                     -1.2639956418661669e+01
4                                     -1.2639956419094084e+01
5                                     -1.2639956418841081e+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"]       1.3383399999999990e-01
   &SCF [&Type "Double"]       1.4897909999999999e+00
   &PROPINT [&Type "Double"]       1.1897309999999999e+00
   &RESPONSE [&Type "Double"]       3.3403220000000005e+00
   &PROP [&Type "Double"]       9.4609000000000165e-02
   &SUM [&Type "Double"]       6.2482870000000004e+00
$End
