*************************************************
******************* ORCA 6.1.1 ******************
*************************************************
$Calculation_Status
   &GeometryIndex 1
   &version [&Type "String"] "6.1.1"
   &progName [&Type "String"] "ProgCAS"
   &Status [&Type "String"] "NORMAL TERMINATION"
$End
$Geometry
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 1
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(1,4), &Units "Bohr"] 
              F      0.000000000000    0.000000000000    0.000000000000
$End
$CAS_SCF_Energies
   &GeometryIndex 1
   &finalEnergy [&Type "Double"]      -9.9405367590231364e+01  "Final GS or SA energy"
   &numOfElectrons [&Type "Integer"] 9
   &numOfActiveEl [&Type "Integer"] 5 "Number of active electrons"
   &numOfActiveOrbs [&Type "Integer"] 3 "Number of active orbitals"
   &numOfFCElectrons [&Type "Integer"] 0
   &Method [&Type "String"] "CASSCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (3,1)] "Total energy of each state"
                                                         0

0                                     -9.9405367590241354e+01
1                                     -9.9405367590241283e+01
2                                     -9.9405367590241269e+01
   &Mult [&Type "ArrayOfIntegers", &Dim (3,1)] "Multiplicity of each state"
                                                         0

0                                                        2
1                                                        2
2                                                        2
   &RelCorr [&Type "String"] "None" "Relativistic correction (SOC and/or SSC)"
   &NBlocks [&Type "Integer"] 1 "Number of multiplicity blocks"
   &NRoots [&Type "ArrayOfIntegers", &Dim (1,1)] "Number of roots in each block"
                                                         0

0                                                        3
   &NTotalRoots [&Type "Integer"] 3 "Total number of roots"
   &Block [&Type "ArrayOfIntegers", &Dim (3,1)] "Block index of each state"
                                                         0

0                                                        0
1                                                        0
2                                                        0
   &Root [&Type "ArrayOfIntegers", &Dim (3,1)] "Root index within the block"
                                                         0

0                                                        0
1                                                        1
2                                                        2
$End
$Mulliken_Population_Analysis
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 1
   &ATNO [&Type "ArrayOfIntegers", &Dim (1,1)] 
                                                         0

0                                                        9
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (1,1)] 
                                                         0

0                                      0.0000000000000000e+00
   &Method [&Type "String"] "CASSCF/ALL STATES AVERAGE"
   &Level [&Type "String"] "Unrelaxed density"
   &Mult [&Type "Integer"] -1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Loewdin_Population_Analysis
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 1
   &ATNO [&Type "ArrayOfIntegers", &Dim (1,1)] 
                                                         0

0                                                        9
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (1,1)] 
                                                         0

0                                      0.0000000000000000e+00
   &Method [&Type "String"] "CASSCF/ALL STATES AVERAGE"
   &Level [&Type "String"] "Unrelaxed density"
   &Mult [&Type "Integer"] -1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Mayer_Population_Analysis
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 1 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 0 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &ATNO [&Type "ArrayOfIntegers", &Dim (1,1)] "Atomic number of the elements"
                                                         0

0                                                        9
   &NA [&Type "ArrayOfDoubles", &Dim (1,1)] "Mulliken gross atomic population"
                                                         0

0                                      8.9999999999995097e+00
   &ZA [&Type "ArrayOfDoubles", &Dim (1,1)] "Total nuclear charge"
                                                         0

0                                      9.0000000000000000e+00
   &QA [&Type "ArrayOfDoubles", &Dim (1,1)] "Mulliken gross atomic charge"
                                                         0

0                                      0.0000000000000000e+00
   &VA [&Type "ArrayOfDoubles", &Dim (1,1)] "Mayer's total valence"
                                                         0

0                                      1.6666666666673158e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (1,1)] "Mayer's bonded valence"
                                                         0

0                                      0.0000000000000000e+00
   &FA [&Type "ArrayOfDoubles", &Dim (1,1)] "Mayer's free valence"
                                                         0

0                                      1.6666666666673158e+00
   &Method [&Type "String"] "CASSCF/ALL STATES AVERAGE"
   &Level [&Type "String"] "Unrelaxed density"
   &Mult [&Type "Integer"] -1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$CASSCF_Absorption_Spectrum
   &GeometryIndex 1
   &Method [&Type "Integer"] 2
   &RelCorrection [&Type "Integer"] 1 "Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC"
   &DensType [&Type "Integer"] 3 "Type of density (electron/spin ...). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin"
   &DeriType [&Type "Integer"] 0 "Type of derivative (w.r.t. to what perturbation). 0->Unknown, 1->No Derivative, 2->Electric/Dipole, 3->Electric/Quad, 4->Magnetic/Dipole, 5->Magnetic/Quad"
   &DensLevel [&Type "Integer"] 0 "// Source of density: relaxed, unrelaxed, ... 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed"
   &Density_name [&Type "String"] "Tdens-CAS"
   &Representation [&Type "String"] "Length" "Possible values: Unknown,  Length, Velocity"
   &PointGroup [&Type "String"] "C1"
   &DoHigherMoments [&Type "Boolean"] false
   &NTrans [&Type "Integer"] 2
   &ExcitationEnergies [&Type "ArrayOfDoubles", &Dim (2,11)] 
                                                         0                           1                           2                           3                           4                           5                           6                           7

0                                      0.0000000000000000e+00         3.1189220999201341e-09         3.2062358980546735e+15         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00
1                                      2.3201820965823570e-12         1.8713532599520806e-08         5.3437264967577894e+14         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00
                                                         8                           9                          10

0                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00
1                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00
   &States [&Type "ArrayOfIntegers", &Dim (2,4)] "The initial and Final states. Col1: Initial State  Col2: Initial Irrep Col3: Final State Col4: Final Irrep"
                                                         0                           1                           2                           3

0                                                        2                           0                           1                           0
1                                                        2                           0                           0                           0
   &Multiplicities [&Type "ArrayOfDoubles", &Dim (2,2)] "Col1: Multiplicity of the initial state  Col2: Multiplicity of the final state"
                                                         0                           1

0                                      2.0000000000000000e+00         2.0000000000000000e+00
1                                      2.0000000000000000e+00         2.0000000000000000e+00
   &Temperature [&Type "Double"]       3.0000000000000000e+02
$End
$CASSCF_ECD_Spectrum
   &GeometryIndex 1
   &Method [&Type "Integer"] 2
   &RelCorrection [&Type "Integer"] 1 "Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC"
   &DensType [&Type "Integer"] 3 "Type of density (electron/spin ...). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin"
   &DeriType [&Type "Integer"] 0 "Type of derivative (w.r.t. to what perturbation). 0->Unknown, 1->No Derivative, 2->Electric/Dipole, 3->Electric/Quad, 4->Magnetic/Dipole, 5->Magnetic/Quad"
   &DensLevel [&Type "Integer"] 0 "// Source of density: relaxed, unrelaxed, ... 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed"
   &Density_name [&Type "String"] "Tdens-CAS"
   &Representation [&Type "String"] "Length" "Possible values: Unknown,  Length, Velocity"
   &PointGroup [&Type "String"] "C1"
   &DoHigherMoments [&Type "Boolean"] false
   &NTrans [&Type "Integer"] 2
   &ExcitationEnergies [&Type "ArrayOfDoubles", &Dim (2,10)] 
                                                         0                           1                           2                           3                           4                           5                           6                           7

0                                      0.0000000000000000e+00         3.1189220999201341e-09         3.2062358980546735e+15         0.0000000000000000e+00         1.3775490229097551e-01         0.0000000000000000e+00         1.1010872245515023e-01         0.0000000000000000e+00
1                                      2.3201820965823570e-12         1.8713532599520806e-08         5.3437264967577894e+14         0.0000000000000000e+00         4.8064801611919133e-01         0.0000000000000000e+00        -3.2605453212875259e-02         0.0000000000000000e+00
                                                         8                           9

0                                     -4.6786713512930050e-01         0.0000000000000000e+00
1                                      1.3384457038471703e-01         0.0000000000000000e+00
   &States [&Type "ArrayOfIntegers", &Dim (2,4)] "The initial and Final states. Col1: Initial State  Col2: Initial Irrep Col3: Final State Col4: Final Irrep"
                                                         0                           1                           2                           3

0                                                        2                           0                           1                           0
1                                                        2                           0                           0                           0
   &Multiplicities [&Type "ArrayOfDoubles", &Dim (2,2)] "Col1: Multiplicity of the initial state  Col2: Multiplicity of the final state"
                                                         0                           1

0                                      2.0000000000000000e+00         2.0000000000000000e+00
1                                      2.0000000000000000e+00         2.0000000000000000e+00
   &Temperature [&Type "Double"]       3.0000000000000000e+02
$End
$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -9.9405367590231364e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$Calculation_Info
   &GeometryIndex 1
   &Mult [&Type "Integer"] 2
   &Charge [&Type "Integer"] 0
   &NumOfAtoms [&Type "Integer"] 1
   &NumOfElectrons [&Type "Integer"] 9
   &NumOfBasisFuncts [&Type "Integer"] 31
   &NumOfAuxCBasisFuncts [&Type "Integer"] 0
   &NumOfAuxJBasisFuncts [&Type "Integer"] 0
   &NumOfAuxJKBasisFuncts [&Type "Integer"] 0
   &NumOfCABSBasisFuncts [&Type "Integer"] 0
$End
$CASSCF_Dipole_Moment
   &GeometryIndex 1
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       1.3654286209797635e-15
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
   &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                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "CASSCF/ALL STATES AVERAGE"
   &Level [&Type "String"] "Unrelaxed density"
   &Mult [&Type "Integer"] -1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Calculation_Timings
   &GeometryIndex 1
   &GTOINT [&Type "Double"]       1.1474300000000000e-01
   &SCF [&Type "Double"]       7.1093000000000073e-02
   &CASSCF [&Type "Double"]       3.2384900000000005e-01
   &PROPINT [&Type "Double"]       6.4626000000000072e-02
   &PROP [&Type "Double"]       7.5056999999999929e-02
   &SUM [&Type "Double"]       6.4936800000000017e-01
$End
