*************************************************
******************* ORCA 6.1.1 ******************
*************************************************
$Calculation_Status
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   &version [&Type "String"] "6.1.1"
   &progName [&Type "String"] "LeanSCF"
   &Status [&Type "String"] "NORMAL TERMINATION"
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$Geometry
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              H     -0.892895598278   -1.546540542117    0.000000000000
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   &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                                     -2.9313079123868846e-01
1                                      9.7710483408160353e-02
2                                      9.7710153897085372e-02
3                                      9.7710153933427191e-02
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   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
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$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                                     -1.5650382590357648e-01
1                                      5.2168383738206869e-02
2                                      5.2167721160302216e-02
3                                      5.2167721005024204e-02
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
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$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                                      9.9717932845224233e-01
1                                      9.9717439864302526e-01
2                                      9.9717439888150705e-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                                      7.2931307912386867e+00
1                                      9.0228951659183965e-01
2                                      9.0228984610291474e-01
3                                      9.0228984606657270e-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                                     -2.9313079123868668e-01
1                                      9.7710483408160353e-02
2                                      9.7710153897085261e-02
3                                      9.7710153933427302e-02
   &VA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's total valence"
                                                         0

0                                      2.9915281259767603e+00
1                                      9.9936612148773596e-01
2                                      9.9936037251467202e-01
3                                      9.9936037243595732e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's bonded valence"
                                                         0

0                                      2.9915281259767745e+00
1                                      9.9936612148774517e-01
2                                      9.9936037251467480e-01
3                                      9.9936037243596021e-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"
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   &State [&Type "Integer"] -1
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$SCF_Energy
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   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -5.6440233488898699e+01
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
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$DFT_Energy
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   &eXC [&Type "Double"]      -6.0541622450743029e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
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$SCF_Timings
   &GeometryIndex 1
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   &PREP [&Type "Double"]       5.5964000000000014e-02
   &FOCK [&Type "Double"]       2.1758760000000006e+00
   &DENS [&Type "Double"]       2.1050000000002456e-03
   &ETOT [&Type "Double"]       4.7199999999958386e-04
   &POP [&Type "Double"]       1.2530000000001706e-03
   &TRAFO [&Type "Double"]       6.9300000000016571e-04
   &DIIS [&Type "Double"]       3.3199999999997676e-03
   &SOSCF [&Type "Double"]       2.0769999999999955e-03
   &XC [&Type "Double"]       1.0361669999999998e+00
   &FOCKSTART [&Type "Double"]       5.4099999999990267e-04
   &INT_BF [&Type "Double"]       4.0017799999998949e-01
   &INT_DENS [&Type "Double"]       1.4784700000002049e-01
   &INT_DENSIO [&Type "Double"]       9.2327334719999926e+03
   &INT_FUNC [&Type "Double"]       2.7214099999999442e-01
   &INT_POT [&Type "Double"]       1.3487100000000207e-01
   &INT_POTIO [&Type "Double"]       2.1598999999997592e-02
   &INT_SUM [&Type "Double"]       1.9999999999464890e-06
   &SPLITRIJ [&Type "Double"]       4.8061000000000242e-02
   &COSX [&Type "Double"]       1.2710289999999997e+00
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$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -5.6440233488898699e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 4
   &gradNorm [&Type "Double"]       2.0452326115857986e-02
   &grad [&Type "ArrayOfDoubles", &Dim (12,1)] 
                                                         0

0                                     -3.3455480522226039e-07
1                                     -4.7313755298100096e-10
2                                      1.5290182537862518e-02
3                                     -5.9607190618729267e-03
4                                      3.4395522016710023e-10
5                                     -5.0974174733061234e-03
6                                      2.9805273112598063e-03
7                                     -5.1614345453733779e-03
8                                     -5.0963819426867174e-03
9                                      2.9805262804386001e-03
10                                     5.1614346745839923e-03
11                                    -5.0963831715360591e-03
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$Geometry
   &GeometryIndex 2
   &NAtoms [&Type "Integer"] 4
   &NCorelessECP [&Type "Integer"] 0
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   &CartesianCoordinates [&Type "Coordinates", &Dim(4,4), &Units "Bohr"] 
              N      0.000161754000    0.000000001043   -0.685897258059
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              H     -0.895884720751    1.551222452877    0.008184339802
              H     -0.895884717674   -1.551222451796    0.008184340248
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$SCF_Energy
   &GeometryIndex 2
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -5.6440642241662175e+01
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 2
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   &nBetaEl [&Type "Integer"] 5
   &nTotalEl [&Type "Integer"] 10
   &finalEn [&Type "Double"]      -5.6440642241662175e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -5.7255142979499558e+00
   &eCorr [&Type "Double"]      -3.2038253796529914e-01
   &eXC [&Type "Double"]      -6.0458968359152552e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 2
   &TOTAL [&Type "Double"]       2.0072749999999999e+00
   &PREP [&Type "Double"]       6.2512999999999999e-02
   &FOCK [&Type "Double"]       1.7754050000000003e+00
   &DENS [&Type "Double"]       1.3679999999998138e-03
   &ETOT [&Type "Double"]       3.6599999999953337e-04
   &TRAFO [&Type "Double"]       7.2000000000016495e-04
   &DIIS [&Type "Double"]       1.1269999999999891e-03
   &SOSCF [&Type "Double"]       2.5060000000004523e-03
   &XC [&Type "Double"]       7.8130400000000022e-01
   &FOCKSTART [&Type "Double"]       4.2100000000018512e-04
   &INT_PREP [&Type "Double"]       1.0000000000287557e-06
   &INT_BF [&Type "Double"]       3.0002900000000116e-01
   &INT_DENS [&Type "Double"]       1.0949999999999310e-01
   &INT_DENSIO [&Type "Double"]       6.0713116069999905e+03
   &INT_FUNC [&Type "Double"]       1.9822300000000070e-01
   &INT_POT [&Type "Double"]       9.6710999999998326e-02
   &INT_POTIO [&Type "Double"]       1.5584000000005288e-02
   &INT_SUM [&Type "Double"]       4.0000000001150227e-06
   &SPLITRIJ [&Type "Double"]       3.2664000000000221e-02
   &COSX [&Type "Double"]       1.1341969999999999e+00
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$Single_Point_Data
   &GeometryIndex 2
   &FinalEnergy [&Type "Double"]      -5.6440642241662175e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 2
   &NAtoms [&Type "Integer"] 4
   &gradNorm [&Type "Double"]       8.0876799355053333e-03
   &grad [&Type "ArrayOfDoubles", &Dim (12,1)] 
                                                         0

0                                      4.0526604154621619e-05
1                                      4.3398688102442951e-10
2                                      6.9397030090132539e-03
3                                      6.4258817824858205e-04
4                                      5.1435949766578184e-10
5                                     -2.3249935448662190e-03
6                                     -3.4155725976615925e-04
7                                      5.2432626591600306e-04
8                                     -2.3073548070534633e-03
9                                     -3.4155754623635404e-04
10                                    -5.2432721424486295e-04
11                                    -2.3073547070788375e-03
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 3
   &NAtoms [&Type "Integer"] 4
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(4,4), &Units "Bohr"] 
              N      0.000225793665    0.000000001520   -0.723778745454
              H      1.779791688911   -0.000000005236    0.020738357882
              H     -0.890008745384    1.540894574605    0.020818120038
              H     -0.890008737192   -1.540894570889    0.020818120661
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$SCF_Energy
   &GeometryIndex 3
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -5.6440883585805040e+01
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 3
   &nAlphaEl [&Type "Integer"] 5
   &nBetaEl [&Type "Integer"] 5
   &nTotalEl [&Type "Integer"] 10
   &finalEn [&Type "Double"]      -5.6440883585805040e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -5.7223115101858086e+00
   &eCorr [&Type "Double"]      -3.2010405635916783e-01
   &eXC [&Type "Double"]      -6.0424155665449764e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 3
   &TOTAL [&Type "Double"]       2.1051570000000002e+00
   &PREP [&Type "Double"]       5.7727999999999995e-02
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   &SPLITRIJ [&Type "Double"]       2.8657000000000196e-02
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$Single_Point_Data
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$SCF_Nuc_Gradient
   &GeometryIndex 3
   &NAtoms [&Type "Integer"] 4
   &gradNorm [&Type "Double"]       3.4159044894131775e-03
   &grad [&Type "ArrayOfDoubles", &Dim (12,1)] 
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3                                      1.9335296685623338e-03
4                                     -1.2821202180541956e-09
5                                     -2.2778091328884420e-04
6                                     -1.0008876975706182e-03
7                                      1.6435141145631493e-03
8                                     -1.9799941890669137e-04
9                                     -1.0008854164883646e-03
10                                    -1.6435114463801137e-03
11                                    -1.9799955212909670e-04
   &Method [&Type "String"] "SCF"
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$Geometry
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              H     -0.884807325402   -1.532275805413    0.026366182203
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$SCF_Energy
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0                                     -5.6440920729843292e+01
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$DFT_Energy
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   &SPLITRIJ [&Type "Double"]       2.4659999999999821e-02
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   &grad [&Type "ArrayOfDoubles", &Dim (12,1)] 
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1                                      3.1401105727328406e-09
2                                     -7.2873400030626367e-04
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4                                      1.1038978827459491e-10
5                                      2.3264531893414653e-04
6                                     -3.0334127892635288e-04
7                                      4.8987858859519950e-04
8                                      2.4804359673365195e-04
9                                     -3.0334414309665658e-04
10                                    -4.8988183912712646e-04
11                                     2.4804505261075138e-04
   &Method [&Type "String"] "SCF"
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$Geometry
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   &CartesianCoordinates [&Type "Coordinates", &Dim(4,4), &Units "Bohr"] 
              N      0.000054421727   -0.000000000420   -0.739525933313
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   &INT_DENSIO [&Type "Double"]       2.9842963719999966e+03
   &INT_FUNC [&Type "Double"]       1.3543300000000266e-01
   &INT_POT [&Type "Double"]       6.5709999999998353e-02
   &INT_POTIO [&Type "Double"]       1.0491999999997392e-02
   &SPLITRIJ [&Type "Double"]       3.1667999999999821e-02
   &COSX [&Type "Double"]       8.6806399999999972e-01
$End
$Single_Point_Data
   &GeometryIndex 5
   &FinalEnergy [&Type "Double"]      -5.6440922118807961e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 5
   &NAtoms [&Type "Integer"] 4
   &gradNorm [&Type "Double"]       2.0984209825914736e-04
   &grad [&Type "ArrayOfDoubles", &Dim (12,1)] 
                                                         0

0                                      1.5457248885724060e-05
1                                     -1.1349608528694948e-10
2                                     -1.2169348084428711e-04
3                                      9.0065178788761857e-05
4                                     -4.7727797463182036e-10
5                                      3.5398396057623183e-05
6                                     -5.2761467402170914e-05
7                                      7.1867476976322786e-05
8                                      4.3147486371866717e-05
9                                     -5.2760965267281690e-05
10                                    -7.1866886182964107e-05
11                                     4.3147565975260038e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 6
   &NAtoms [&Type "Integer"] 4
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(4,4), &Units "Bohr"] 
              N      0.000026925162   -0.000000000852   -0.739283549377
              H      1.768551647763    0.000000000080    0.025964935635
              H     -0.884289286639    1.531568475404    0.025957233728
              H     -0.884289286286   -1.531568474632    0.025957233141
$End
$SCF_Energy
   &GeometryIndex 6
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -5.6440918991317048e+01
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 6
   &nAlphaEl [&Type "Integer"] 5
   &nBetaEl [&Type "Integer"] 5
   &nTotalEl [&Type "Integer"] 10
   &finalEn [&Type "Double"]      -5.6440918991317048e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -5.7234996377377847e+00
   &eCorr [&Type "Double"]      -3.2015739895594059e-01
   &eXC [&Type "Double"]      -6.0436570366937250e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 6
   &TOTAL [&Type "Double"]       1.0436850000000000e+00
   &PREP [&Type "Double"]       6.1714999999999999e-02
   &FOCK [&Type "Double"]       8.1989100000000015e-01
   &DENS [&Type "Double"]       4.7199999999991693e-04
   &ETOT [&Type "Double"]       2.0100000000017326e-04
   &TRAFO [&Type "Double"]       4.3999999999999595e-04
   &DIIS [&Type "Double"]       3.8699999999997070e-04
   &SOSCF [&Type "Double"]       1.0839999999999184e-03
   &XC [&Type "Double"]       3.4303800000000007e-01
   &FOCKSTART [&Type "Double"]       2.8600000000009174e-04
   &INT_BF [&Type "Double"]       1.3513200000000003e-01
   &INT_DENS [&Type "Double"]       4.8825999999999758e-02
   &INT_DENSIO [&Type "Double"]       1.4339840250000002e+03
   &INT_FUNC [&Type "Double"]       8.7629000000003093e-02
   &INT_POT [&Type "Double"]       4.5532999999999491e-02
   &INT_POTIO [&Type "Double"]       6.2300000000002631e-03
   &SPLITRIJ [&Type "Double"]       1.1932999999999992e-02
   &COSX [&Type "Double"]       6.5759800000000002e-01
$End
$Single_Point_Data
   &GeometryIndex 6
   &FinalEnergy [&Type "Double"]      -5.6440918991317048e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 6
   &NAtoms [&Type "Integer"] 4
   &gradNorm [&Type "Double"]       1.0085916351916912e-05
   &grad [&Type "ArrayOfDoubles", &Dim (12,1)] 
                                                         0

0                                      7.2398488139228657e-06
1                                     -2.6848017850283703e-09
2                                     -1.3675318508710177e-06
3                                      1.8992733299971754e-07
4                                      1.1915024995022402e-09
5                                     -2.3304230307996665e-06
6                                     -3.7149647580531076e-06
7                                     -1.9402661904366347e-06
8                                      1.8494054096346302e-06
9                                     -3.7148163887362751e-06
10                                     1.9417595039927793e-06
11                                     1.8485169023391146e-06
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 7
   &NAtoms [&Type "Integer"] 4
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(4,4), &Units "Bohr"] 
              N      0.000015879769    0.000000002187   -0.739275208623
              H      1.768543601984   -0.000000002824    0.025965341411
              H     -0.884279742691    1.531582203881    0.025952859704
              H     -0.884279739062   -1.531582203244    0.025952860635
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 7
   &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                                     -2.8222977193602539e-01
1                                      9.4078331950158134e-02
2                                      9.4075720150393893e-02
3                                      9.4075719835474580e-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 7
   &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                                     -1.6664769576764549e-01
1                                      5.5549336853587872e-02
2                                      5.5549179377032964e-02
3                                      5.5549179537035864e-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 7
   &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                                      9.9433101823147707e-01
1                                      9.9432707365603978e-01
2                                      9.9432707388857533e-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                                      7.2822297719360272e+00
1                                      9.0592166804984164e-01
2                                      9.0592427984960633e-01
3                                      9.0592428016452509e-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                                     -2.8222977193602716e-01
1                                      9.4078331950158356e-02
2                                      9.4075720150393671e-02
3                                      9.4075719835474914e-02
   &VA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's total valence"
                                                         0

0                                      2.9829851657760926e+00
1                                      9.9715969719876996e-01
2                                      9.9715474378727198e-01
3                                      9.9715474397082127e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's bonded valence"
                                                         0

0                                      2.9829851657760922e+00
1                                      9.9715969719876474e-01
2                                      9.9715474378727065e-01
3                                      9.9715474397082193e-01
   &FA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's free valence"
                                                         0

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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 7
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -5.6440922244579355e+01
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 7
   &nAlphaEl [&Type "Integer"] 5
   &nBetaEl [&Type "Integer"] 5
   &nTotalEl [&Type "Integer"] 10
   &finalEn [&Type "Double"]      -5.6440922244579355e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -5.7234994571944497e+00
   &eCorr [&Type "Double"]      -3.2015740746619215e-01
   &eXC [&Type "Double"]      -6.0436568646606421e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 7
   &TOTAL [&Type "Double"]       1.0150779999999999e+00
   &PREP [&Type "Double"]       6.3578999999999997e-02
   &FOCK [&Type "Double"]       8.0605199999999999e-01
   &DENS [&Type "Double"]       4.9399999999999444e-04
   &ETOT [&Type "Double"]       2.3199999999984344e-04
   &POP [&Type "Double"]       7.0010000000000350e-03
   &TRAFO [&Type "Double"]       3.6600000000008848e-04
   &DIIS [&Type "Double"]       4.2999999999998595e-04
   &SOSCF [&Type "Double"]       1.0510000000000796e-03
   &XC [&Type "Double"]       3.3786200000000016e-01
   &FOCKSTART [&Type "Double"]       3.1100000000000572e-04
   &INT_PREP [&Type "Double"]       1.0000000000287557e-06
   &INT_BF [&Type "Double"]       1.3368000000000019e-01
   &INT_DENS [&Type "Double"]       4.9061000000000465e-02
   &INT_DENSIO [&Type "Double"]       1.4166576350000003e+03
   &INT_FUNC [&Type "Double"]       8.7416000000000382e-02
   &INT_POT [&Type "Double"]       4.2472999999999678e-02
   &INT_POTIO [&Type "Double"]       6.3169999999998505e-03
   &INT_SUM [&Type "Double"]       2.0000000000575113e-06
   &SPLITRIJ [&Type "Double"]       1.2319000000000094e-02
   &COSX [&Type "Double"]       6.3467800000000008e-01
$End
$Single_Point_Data
   &GeometryIndex 7
   &FinalEnergy [&Type "Double"]      -5.6440922244579355e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 7
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       7.0418126302002293e-01
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.9987369140051815e-05
1                                      2.6297505562045131e-09
2                                     -2.3278002381407406e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.5924555073553179e-05
1                                     -3.5701395173504125e-09
2                                      9.3696128680906776e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                     -5.9371859335013641e-06
1                                     -9.4038896114589932e-10
2                                      7.0418126299499373e-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
$THERMOCHEMISTRY_Energies
   &GeometryIndex 7
   &temperature [&Type "Double"]       2.9814999999999998e+02
   &pressure [&Type "Double"]       1.0000000000000000e+00
   &totalMass [&Type "Double"]       1.7030999999999999e+01
   &spinDegeneracy [&Type "Integer"] 1
   &elEnergy [&Type "Double"]      -5.6440922244579355e+01
   &transEnergy [&Type "Double"]       1.4162714244859817e-03
   &rotEnergy [&Type "Double"]       1.4162714244859817e-03
   &vibEnergy [&Type "Double"]       3.4398054712322819e-05
   &numOfFreqs [&Type "Integer"] 12
   &freqScalingFactor [&Type "Double"]       1.0000000000000000e+00
   &FREQ [&Type "ArrayOfDoubles", &Units "cm^-1", &Dim (12,1)] 
                                                         0

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4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      1.0589261315968347e+03
7                                      1.6566995288076866e+03
8                                      1.6567182028139650e+03
9                                      3.4968950524076386e+03
10                                     3.6270869714388214e+03
11                                     3.6271179656466202e+03
   &zpe [&Type "Double"]       3.4453740232374741e-02
   &innerEnergyU [&Type "Double"]      -5.6403601563443289e+01
   &enthalpyH [&Type "Double"]      -5.6402657354401029e+01
   &qEl [&Type "Double"]       0.0000000000000000e+00
   &qRot [&Type "Double"]       5.4513331085576837e-03
   &qVib [&Type "Double"]       4.0767408639170270e-05
   &qTrans [&Type "Double"]       1.6364250539629886e-02
   &entropyS [&Type "Double"]       2.1856351056826741e-02
   &freeEnergyG [&Type "Double"]      -5.6424513705457855e+01
   &isLinear [&Type "Boolean"] false
$End
$Hessian
   &GeometryIndex 7
   &HESSIAN [&Type "ArrayOfDoubles", &Dim (12,12)] "The Hessian"
                                                         0                           1                           2                           3                           4                           5                           6                           7

0                                      6.3789369251416983e-01        -4.9520347544795840e-09         6.7254507825978416e-06        -3.6764506981734490e-01         2.0340835196631597e-09        -1.8401356499861118e-01        -1.3512431204542449e-01         1.3424779546708143e-01
1                                     -4.9520347544795840e-09         6.3787577845983612e-01        -2.3061216131159412e-10         2.3167786645080588e-09        -5.7611906216885923e-02        -6.6887726562862499e-11         1.3424759293671976e-01        -2.9013193714187741e-01
2                                      6.7254507825978416e-06        -2.3061216131159412e-10         2.3961447318554727e-01        -1.2848438108730922e-01         8.2981203379615734e-10        -7.9873346064038800e-02         6.4238759496138331e-02        -1.1126359730450534e-01
3                                     -3.6764506981734490e-01         2.3167786645080588e-09        -1.2848438108730922e-01         4.0105947041376788e-01        -1.3725050364895436e-09         1.4888393295417524e-01        -1.6707200062937421e-02        -3.2585400592391733e-03
4                                      2.0340835196631597e-09        -5.7611906216885923e-02         8.2981203379615734e-10        -1.3725050364895436e-09         5.6996475105299094e-02        -6.1308973772333103e-10         3.2730292367535233e-02         3.0771533226285185e-04
5                                     -1.8401356499861118e-01        -6.6887726562862499e-11        -7.9873346064038800e-02         1.4888393295417524e-01        -6.1308973772333103e-10         7.9704810894565076e-02         1.7564711703993891e-02        -1.6361703807305124e-03
6                                     -1.3512431204542449e-01         1.3424759293671976e-01         6.4238759496138331e-02        -1.6707200062937421e-02         3.2730292367535233e-02         1.7564711703993891e-02         1.4301533240371406e-01        -1.4898357359055386e-01
7                                      1.3424779546708143e-01        -2.9013193714187741e-01        -1.1126359730450534e-01        -3.2585400592391733e-03         3.0771533226285185e-04        -1.6361703807305124e-03        -1.4898357359055386e-01         3.1504062029015956e-01
8                                      9.2003488143377277e-02        -1.5935048336615332e-01        -7.9870562923851793e-02        -1.0199672135636141e-02         1.4392928927473592e-02         8.4266958848874807e-05        -7.4438363648437117e-02         1.2892865651898944e-01
9                                     -1.3512431065140043e-01        -1.3424759155946719e-01         6.4238761763941346e-02        -1.6707200533485594e-02        -3.2730293116512620e-02         1.7564712575441951e-02         8.8161797046478474e-03         1.7994613388680702e-02
10                                    -1.3424779129112666e-01        -2.9013193510107277e-01         1.1126359883803914e-01         3.2585392023644494e-03         3.0771577932397955e-04         1.6361708970415723e-03        -1.7994606919670218e-02        -2.5216398480545011e-02
11                                     9.2003485780898259e-02         1.5935048153091952e-01        -7.9870564197656674e-02        -1.0199671966229819e-02        -1.4392928980529483e-02         8.4268210624849349e-05        -7.3652748376652616e-03        -1.6028695666776900e-02
                                                         8                           9                          10                          11

0                                      9.2003488143377277e-02        -1.3512431065140043e-01        -1.3424779129112666e-01         9.2003485780898259e-02
1                                     -1.5935048336615332e-01        -1.3424759155946719e-01        -2.9013193510107277e-01         1.5935048153091952e-01
2                                     -7.9870562923851793e-02         6.4238761763941346e-02         1.1126359883803914e-01        -7.9870564197656674e-02
3                                     -1.0199672135636141e-02        -1.6707200533485594e-02         3.2585392023644494e-03        -1.0199671966229819e-02
4                                      1.4392928927473592e-02        -3.2730293116512620e-02         3.0771577932397955e-04        -1.4392928980529483e-02
5                                      8.4266958848874807e-05         1.7564712575441951e-02         1.6361708970415723e-03         8.4268210624849349e-05
6                                     -7.4438363648437117e-02         8.8161797046478474e-03        -1.7994606919670218e-02        -7.3652748376652616e-03
7                                      1.2892865651898944e-01         1.7994613388680702e-02        -2.5216398480545011e-02        -1.6028695666776900e-02
8                                      7.9701619907427371e-02        -7.3652850733338607e-03         1.6028704752713552e-02         8.4676057575545569e-05
9                                     -7.3652850733338607e-03         1.4301533148023818e-01         1.4898356514786579e-01        -7.4438364121526310e-02
10                                     1.6028704752713552e-02         1.4898356514786579e-01         3.1504061780229381e-01        -1.2892866568570371e-01
11                                     8.4676057575545569e-05        -7.4438364121526310e-02        -1.2892866568570371e-01         7.9701619929456277e-02
   &MODES [&Type "ArrayOfDoubles", &Dim (12,12)] "The modes of vibrations"
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2                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         1.0512176613830988e-01        -4.3833439334282494e-09
3                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         2.0595315576152232e-01        -3.6603658198545514e-04
4                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         3.8796877518713359e-08         7.3364462002653663e-01
5                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00        -4.8692562924005622e-01         6.2599691893409568e-04
6                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00        -1.0297093831869637e-01         3.8308796147592700e-01
7                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         1.7834757125991957e-01         7.3257339718769104e-02
8                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00        -4.8691444730027572e-01         2.1909668976579671e-01
9                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00        -1.0297098123661765e-01        -3.8055184048117857e-01
10                                     0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00        -1.7834756800176366e-01         7.1370446708252988e-02
11                                     0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00        -4.8691446542326633e-01        -2.1972262577451410e-01
                                                         8                           9                          10                          11

0                                     -6.3203294089616696e-02         7.3960802915075633e-06        -1.2448147845293054e-05         7.5479150534256315e-02
1                                      1.5616972864281750e-04         2.1565918717576580e-09        -7.5478035790138981e-02        -1.2448066964063494e-05
2                                      6.1790247692170348e-07        -4.0321595068610612e-02        -1.0096997898502894e-09         4.5005163626303401e-06
3                                     -1.4813713310625187e-01         5.3684508737100400e-01         1.1856766163963101e-04        -7.1885060230370446e-01
4                                     -1.8127525801601586e-03        -7.5634190616060537e-09        -1.9577596294142102e-02        -3.2292042155553928e-06
5                                      2.5333825244270880e-01         1.8674473983321363e-01         4.9902413736832457e-05        -3.0257214192141174e-01
6                                      5.1225635240485490e-01        -2.6847392893408645e-01        -3.1971138306239566e-01        -1.6505028119920837e-01
7                                      3.8164793359213378e-01         4.6500853196706193e-01         5.3415118588264143e-01         3.1977308994909992e-01
8                                     -1.2721555484638644e-01         1.8677870539272956e-01         2.6198974446016804e-01         1.5129801359882591e-01
9                                      5.1414322148836267e-01        -2.6847393313596812e-01         3.1976579278852285e-01        -1.6494481246269091e-01
10                                    -3.8200528953290619e-01        -4.6500855437128402e-01         5.3425661607864050e-01        -3.1959688448102958e-01
11                                    -1.2613128386615799e-01         1.8677871958162520e-01        -2.6203963284328502e-01         1.5121158989729686e-01
$End
$Calculation_Info
   &GeometryIndex 7
   &Mult [&Type "Integer"] 1
   &Charge [&Type "Integer"] 0
   &NumOfAtoms [&Type "Integer"] 4
   &NumOfElectrons [&Type "Integer"] 10
   &NumOfBasisFuncts [&Type "Integer"] 29
   &NumOfAuxCBasisFuncts [&Type "Integer"] 0
   &NumOfAuxJBasisFuncts [&Type "Integer"] 82
   &NumOfAuxJKBasisFuncts [&Type "Integer"] 0
   &NumOfCABSBasisFuncts [&Type "Integer"] 0
$End
$Calculation_Timings
   &GeometryIndex 7
   &GTOINT [&Type "Double"]       3.7604390000000003e+00
   &SCF [&Type "Double"]       1.2870238000000008e+01
   &SCFGRAD [&Type "Double"]       9.1293509999999980e+00
   &GSTEP [&Type "Double"]       1.1406000000002033e-02
   &PROPINT [&Type "Double"]       3.3920859999999995e+00
   &RESPONSE [&Type "Double"]       9.1389500000000012e-01
   &PROP [&Type "Double"]       1.0677646000000003e+01
   &SUM [&Type "Double"]       4.0755061000000012e+01
$End
