*************************************************
******************* ORCA 6.1.1 ******************
*************************************************
$Calculation_Status
   &GeometryIndex 1
   &version [&Type "String"] "6.1.1"
   &progName [&Type "String"] "ProgCIS"
   &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"]       3.6114769999999998e+00
   &PREP [&Type "Double"]       2.8993999999999999e-02
   &FOCK [&Type "Double"]       3.3414849999999996e+00
   &DENS [&Type "Double"]       3.4849999999999604e-03
   &ETOT [&Type "Double"]       6.2899999999987966e-04
   &POP [&Type "Double"]       1.4940000000001064e-03
   &TRAFO [&Type "Double"]       2.1470000000003431e-03
   &DIIS [&Type "Double"]       9.3440000000000745e-03
   &SOSCF [&Type "Double"]       5.6359999999997523e-03
   &J [&Type "Double"]       2.3960859999999999e+00
   &XC [&Type "Double"]       1.1783989999999998e+00
   &FOCKSTART [&Type "Double"]       7.1299999999934957e-04
   &INT_PREP [&Type "Double"]       1.9999999998354667e-06
   &INT_BF [&Type "Double"]       4.7234500000000290e-01
   &INT_DENS [&Type "Double"]       2.1060700000000249e-01
   &INT_DENSIO [&Type "Double"]       8.1374377079999931e+03
   &INT_FUNC [&Type "Double"]       1.2969299999999986e-01
   &INT_POT [&Type "Double"]       3.2573099999999777e-01
   &INT_POTIO [&Type "Double"]       1.0589999999984029e-02
   &INT_SUM [&Type "Double"]       2.0000000001130225e-06
   &FROZCORE [&Type "Double"]       1.4100000000016877e-04
$End
$CIS_Absorption_Spectrum
   &GeometryIndex 1
   &Method [&Type "Integer"] 20
   &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-CIS"
   &Representation [&Type "String"] "Length" "Possible values: Unknown,  Length, Velocity"
   &PointGroup [&Type "String"] "C1"
   &DoHigherMoments [&Type "Boolean"] false
   &NTrans [&Type "Integer"] 10
   &ExcitationEnergies [&Type "ArrayOfDoubles", &Dim (10,11)] 
                                                         0                           1                           2                           3                           4                           5                           6                           7

0                                      3.9678936706899846e+00         3.2003224086275335e+04         3.1246851795436839e+02         0.0000000000000000e+00         0.0000000000000000e+00        -1.9280612786043552e-12         0.0000000000000000e+00        -1.3294168624367739e-10
1                                      8.2404537617989213e+00         6.6463748829635981e+04         1.5045795905423003e+02         9.1258708642847144e-02         4.5202772467118946e-01         1.6730422694995202e-12         0.0000000000000000e+00         6.7233007122334598e-01
2                                      9.0839445681707431e+00         7.3266961700593878e+04         1.3648716649210996e+02         3.9089742410579862e-04         1.7564274414474865e-03        -4.1909753535990718e-02         0.0000000000000000e+00        -3.0550372782942358e-12
3                                      9.3900944228929397e+00         7.5736227063481303e+04         1.3203720845003414e+02         4.4838897839364865e-02         1.9490673661902647e-01         2.8738546251187426e-12         0.0000000000000000e+00        -4.4148243070254389e-01
4                                      9.6555351974939629e+00         7.7877151517667560e+04         1.2840736731018410e+02         2.6394253829323251e-03         1.1157706110786753e-02         1.9479736929566127e-11         0.0000000000000000e+00        -5.2914872932571105e-09
5                                      1.0414209839667164e+01         8.3996275818148526e+04         1.1905289731713754e+02         0.0000000000000000e+00         0.0000000000000000e+00        -3.8010049412963952e-12         0.0000000000000000e+00         1.7383611987845858e-10
6                                      1.0656653670633283e+01         8.5951717393626677e+04         1.1634438849201517e+02         4.2781679816280688e-01         1.6386223029630578e+00         1.2057255292851612e-11         0.0000000000000000e+00        -7.6980488173186701e-10
7                                      1.1652892872460312e+01         9.3986929288318977e+04         1.0639777334700979e+02         1.2571875537770279e-02         4.4036034106669002e-02        -2.0984764498718828e-01         0.0000000000000000e+00         0.0000000000000000e+00
8                                      1.2011130979877505e+01         9.6876314785869865e+04         1.0322440549171854e+02         0.0000000000000000e+00         0.0000000000000000e+00        -9.6582647031841982e-12         0.0000000000000000e+00         2.7595901655736524e-09
9                                      1.2078327623322663e+01         9.7418292322694077e+04         1.0265012618857465e+02         2.9492078904671037e-02         9.9664493053048350e-02         4.4918272937453395e-12         0.0000000000000000e+00        -3.1569683725537756e-01
                                                         8                           9                          10

0                                      0.0000000000000000e+00         4.6339249414300818e-12         0.0000000000000000e+00
1                                      0.0000000000000000e+00        -2.8752215181209601e-10         0.0000000000000000e+00
2                                      0.0000000000000000e+00         1.4755933180259856e-11         0.0000000000000000e+00
3                                      0.0000000000000000e+00        -2.8694352138984645e-09         0.0000000000000000e+00
4                                      0.0000000000000000e+00         1.0563004359928441e-01         0.0000000000000000e+00
5                                      0.0000000000000000e+00         2.1269217150138456e-11         0.0000000000000000e+00
6                                      0.0000000000000000e+00         1.2800868341495657e+00         0.0000000000000000e+00
7                                      0.0000000000000000e+00         7.8161560629154451e-10         0.0000000000000000e+00
8                                      0.0000000000000000e+00         8.8518597844851148e-11         0.0000000000000000e+00
9                                      0.0000000000000000e+00         1.5469977302211974e-09         0.0000000000000000e+00
   &States [&Type "ArrayOfIntegers", &Dim (10,4)] "The initial and Final states. Col1: Initial State  Col2: Initial Irrep Col3: Final State Col4: Final Irrep"
                                                         0                           1                           2                           3

0                                                        0                           0                           1                           0
1                                                        0                           0                           2                           0
2                                                        0                           0                           3                           0
3                                                        0                           0                           4                           0
4                                                        0                           0                           5                           0
5                                                        0                           0                           6                           0
6                                                        0                           0                           7                           0
7                                                        0                           0                           8                           0
8                                                        0                           0                           9                           0
9                                                        0                           0                          10                           0
   &Multiplicities [&Type "ArrayOfDoubles", &Dim (10,2)] "Col1: Multiplicity of the initial state  Col2: Multiplicity of the final state"
                                                         0                           1

0                                      1.0000000000000000e+00         1.0000000000000000e+00
1                                      1.0000000000000000e+00         1.0000000000000000e+00
2                                      1.0000000000000000e+00         1.0000000000000000e+00
3                                      1.0000000000000000e+00         1.0000000000000000e+00
4                                      1.0000000000000000e+00         1.0000000000000000e+00
5                                      1.0000000000000000e+00         1.0000000000000000e+00
6                                      1.0000000000000000e+00         1.0000000000000000e+00
7                                      1.0000000000000000e+00         1.0000000000000000e+00
8                                      1.0000000000000000e+00         1.0000000000000000e+00
9                                      1.0000000000000000e+00         1.0000000000000000e+00
   &Temperature [&Type "Double"]       2.9814999999999998e+02
$End
$CIS_Absorption_Spectrum
   &GeometryIndex 1
   &Method [&Type "Integer"] 20
   &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-CIS"
   &Representation [&Type "String"] "Velocity" "Possible values: Unknown,  Length, Velocity"
   &PointGroup [&Type "String"] "C1"
   &DoHigherMoments [&Type "Boolean"] false
   &NTrans [&Type "Integer"] 10
   &ExcitationEnergies [&Type "ArrayOfDoubles", &Dim (10,11)] 
                                                         0                           1                           2                           3                           4                           5                           6                           7

0                                      3.9678936706899846e+00         3.2003224086275335e+04         3.1246851795436839e+02         0.0000000000000000e+00         0.0000000000000000e+00         1.5203626060579163e-12         0.0000000000000000e+00         2.7653742131236367e-11
1                                      8.2404537617989213e+00         6.6463748829635981e+04         1.5045795905423003e+02         4.6503813666522904e-02         2.1124203093600975e-02         0.0000000000000000e+00         0.0000000000000000e+00        -1.4534167707027801e-01
2                                      9.0839445681707431e+00         7.3266961700593878e+04         1.3648716649210996e+02         2.2911448410038960e-03         1.1472753384524600e-03        -3.3871453149406802e-02         0.0000000000000000e+00         0.0000000000000000e+00
3                                      9.3900944228929397e+00         7.5736227063481303e+04         1.3203720845003414e+02         5.3712407905174848e-02         2.7802587679750218e-02        -1.7627074059545988e-12         0.0000000000000000e+00         1.6674107976065830e-01
4                                      9.6555351974939629e+00         7.7877151517667560e+04         1.2840736731018410e+02         3.8856078596099311e-02         2.0681210635613737e-02        -6.6938816094371540e-12         0.0000000000000000e+00         2.0896210517137859e-09
5                                      1.0414209839667164e+01         8.3996275818148526e+04         1.1905289731713754e+02         0.0000000000000000e+00         0.0000000000000000e+00        -1.4403035370979594e-12         0.0000000000000000e+00        -7.5388447475875326e-11
6                                      1.0656653670633283e+01         8.5951717393626677e+04         1.1634438849201517e+02         8.8055409094922307e-02         5.1727028248985639e-02        -9.1575190416902871e-12         0.0000000000000000e+00         3.1321770090769752e-10
7                                      1.1652892872460312e+01         9.3986929288318977e+04         1.0639777334700979e+02         1.4292130492228411e-02         9.1806063163161981e-03         9.5815480567161992e-02         0.0000000000000000e+00         0.0000000000000000e+00
8                                      1.2011130979877505e+01         9.6876314785869865e+04         1.0322440549171854e+02         0.0000000000000000e+00         0.0000000000000000e+00        -1.0798514478383324e-12         0.0000000000000000e+00        -8.9372705829787696e-10
9                                      1.2078327623322663e+01         9.7418292322694077e+04         1.0265012618857465e+02         1.4249009037819090e-02         9.4870700031993559e-03        -1.1763653451837650e-12         0.0000000000000000e+00         9.7401591379193367e-02
                                                         8                           9                          10

0                                      0.0000000000000000e+00        -1.4732972674745956e-12         0.0000000000000000e+00
1                                      0.0000000000000000e+00         1.4361173162113104e-10         0.0000000000000000e+00
2                                      0.0000000000000000e+00        -5.8050728912793261e-12         0.0000000000000000e+00
3                                      0.0000000000000000e+00         1.8930582724576512e-09         0.0000000000000000e+00
4                                      0.0000000000000000e+00        -1.4380963331993352e-01         0.0000000000000000e+00
5                                      0.0000000000000000e+00        -2.8524940714375969e-12         0.0000000000000000e+00
6                                      0.0000000000000000e+00        -2.2743576730361836e-01         0.0000000000000000e+00
7                                      0.0000000000000000e+00        -6.1044323246888259e-11         0.0000000000000000e+00
8                                      0.0000000000000000e+00        -6.7443186492069181e-12         0.0000000000000000e+00
9                                      0.0000000000000000e+00        -4.1723860073483713e-10         0.0000000000000000e+00
   &States [&Type "ArrayOfIntegers", &Dim (10,4)] "The initial and Final states. Col1: Initial State  Col2: Initial Irrep Col3: Final State Col4: Final Irrep"
                                                         0                           1                           2                           3

0                                                        0                           0                           1                           0
1                                                        0                           0                           2                           0
2                                                        0                           0                           3                           0
3                                                        0                           0                           4                           0
4                                                        0                           0                           5                           0
5                                                        0                           0                           6                           0
6                                                        0                           0                           7                           0
7                                                        0                           0                           8                           0
8                                                        0                           0                           9                           0
9                                                        0                           0                          10                           0
   &Multiplicities [&Type "ArrayOfDoubles", &Dim (10,2)] "Col1: Multiplicity of the initial state  Col2: Multiplicity of the final state"
                                                         0                           1

0                                      1.0000000000000000e+00         1.0000000000000000e+00
1                                      1.0000000000000000e+00         1.0000000000000000e+00
2                                      1.0000000000000000e+00         1.0000000000000000e+00
3                                      1.0000000000000000e+00         1.0000000000000000e+00
4                                      1.0000000000000000e+00         1.0000000000000000e+00
5                                      1.0000000000000000e+00         1.0000000000000000e+00
6                                      1.0000000000000000e+00         1.0000000000000000e+00
7                                      1.0000000000000000e+00         1.0000000000000000e+00
8                                      1.0000000000000000e+00         1.0000000000000000e+00
9                                      1.0000000000000000e+00         1.0000000000000000e+00
   &Temperature [&Type "Double"]       2.9814999999999998e+02
$End
$CIS_ECD_Spectrum
   &GeometryIndex 1
   &Method [&Type "Integer"] 20
   &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-CIS"
   &Representation [&Type "String"] "Length" "Possible values: Unknown,  Length, Velocity"
   &PointGroup [&Type "String"] "C1"
   &DoHigherMoments [&Type "Boolean"] false
   &NTrans [&Type "Integer"] 10
   &ExcitationEnergies [&Type "ArrayOfDoubles", &Dim (10,10)] 
                                                         0                           1                           2                           3                           4                           5                           6                           7

0                                      3.9678936706899846e+00         3.2003224086275335e+04         3.1246851795436839e+02        -1.2864356112180438e-09         8.2511441585748583e-11         0.0000000000000000e+00        -4.9560162469835445e-12         0.0000000000000000e+00
1                                      8.2404537617989213e+00         6.6463748829635981e+04         1.5045795905423003e+02         6.2746477863394949e-10        -4.6677264734731655e-01         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00
2                                      9.0839445681707431e+00         7.3266961700593878e+04         1.3648716649210996e+02         1.0264462022438051e-09         0.0000000000000000e+00         0.0000000000000000e+00         7.2374484808486583e-01         0.0000000000000000e+00
3                                      9.3900944228929397e+00         7.5736227063481303e+04         1.3203720845003414e+02         1.5939282624804365e-09        -4.5755956367928846e-01         0.0000000000000000e+00         4.6795572878438215e-12         0.0000000000000000e+00
4                                      9.6555351974939629e+00         7.7877151517667560e+04         1.2840736731018410e+02         6.5082713107002238e-10        -5.6402544984387988e-09         0.0000000000000000e+00         1.6605103018014438e-12         0.0000000000000000e+00
5                                      1.0414209839667164e+01         8.3996275818148526e+04         1.1905289731713754e+02         3.3672783303504402e-09        -5.6708399809181728e-11         0.0000000000000000e+00        -1.2102036628576410e-11         0.0000000000000000e+00
6                                      1.0656653670633283e+01         8.5951717393626677e+04         1.1634438849201517e+02         5.3432595182432172e-10        -5.9915736755962890e-10         0.0000000000000000e+00         5.4971868283174618e-11         0.0000000000000000e+00
7                                      1.1652892872460312e+01         9.3986929288318977e+04         1.0639777334700979e+02        -4.8069178117530829e-11         0.0000000000000000e+00         0.0000000000000000e+00        -6.2190168460638955e-02         0.0000000000000000e+00
8                                      1.2011130979877505e+01         9.6876314785869865e+04         1.0322440549171854e+02         7.0058050863138250e-10        -2.1697261105744401e-09         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00
9                                      1.2078327623322663e+01         9.7418292322694077e+04         1.0265012618857465e+02        -2.6460125727222672e-11         2.7732950588558425e-01         0.0000000000000000e+00         3.7681434629113674e-12         0.0000000000000000e+00
                                                         8                           9

0                                      5.8884753864869466e-01         0.0000000000000000e+00
1                                      7.6344804684874462e-11         0.0000000000000000e+00
2                                      0.0000000000000000e+00         0.0000000000000000e+00
3                                     -1.3365361374039913e-11         0.0000000000000000e+00
4                                     -1.3068987967058250e-11         0.0000000000000000e+00
5                                     -3.3580821444392012e-01         0.0000000000000000e+00
6                                      0.0000000000000000e+00         0.0000000000000000e+00
7                                      4.6947706139333079e-12         0.0000000000000000e+00
8                                     -1.6787550626866106e-02         0.0000000000000000e+00
9                                     -2.2864489995934897e-10         0.0000000000000000e+00
   &States [&Type "ArrayOfIntegers", &Dim (10,4)] "The initial and Final states. Col1: Initial State  Col2: Initial Irrep Col3: Final State Col4: Final Irrep"
                                                         0                           1                           2                           3

0                                                        0                           0                           1                           0
1                                                        0                           0                           2                           0
2                                                        0                           0                           3                           0
3                                                        0                           0                           4                           0
4                                                        0                           0                           5                           0
5                                                        0                           0                           6                           0
6                                                        0                           0                           7                           0
7                                                        0                           0                           8                           0
8                                                        0                           0                           9                           0
9                                                        0                           0                          10                           0
   &Multiplicities [&Type "ArrayOfDoubles", &Dim (10,2)] "Col1: Multiplicity of the initial state  Col2: Multiplicity of the final state"
                                                         0                           1

0                                      1.0000000000000000e+00         1.0000000000000000e+00
1                                      1.0000000000000000e+00         1.0000000000000000e+00
2                                      1.0000000000000000e+00         1.0000000000000000e+00
3                                      1.0000000000000000e+00         1.0000000000000000e+00
4                                      1.0000000000000000e+00         1.0000000000000000e+00
5                                      1.0000000000000000e+00         1.0000000000000000e+00
6                                      1.0000000000000000e+00         1.0000000000000000e+00
7                                      1.0000000000000000e+00         1.0000000000000000e+00
8                                      1.0000000000000000e+00         1.0000000000000000e+00
9                                      1.0000000000000000e+00         1.0000000000000000e+00
   &Temperature [&Type "Double"]       2.9814999999999998e+02
$End
$CIS_ECD_Spectrum
   &GeometryIndex 1
   &Method [&Type "Integer"] 20
   &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-CIS"
   &Representation [&Type "String"] "Velocity" "Possible values: Unknown,  Length, Velocity"
   &PointGroup [&Type "String"] "C1"
   &DoHigherMoments [&Type "Boolean"] false
   &NTrans [&Type "Integer"] 10
   &ExcitationEnergies [&Type "ArrayOfDoubles", &Dim (10,10)] 
                                                         0                           1                           2                           3                           4                           5                           6                           7

0                                      3.9678936706899846e+00         3.2003224086275335e+04         3.1246851795436839e+02        -2.8049171499988190e-09         8.2511441585748583e-11         0.0000000000000000e+00        -4.9560162469835445e-12         0.0000000000000000e+00
1                                      8.2404537617989213e+00         6.6463748829635981e+04         1.5045795905423003e+02         9.0153589468255443e-10        -4.6677264734731655e-01         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00
2                                      9.0839445681707431e+00         7.3266961700593878e+04         1.3648716649210996e+02         1.0010770748562533e-09         0.0000000000000000e+00         0.0000000000000000e+00         7.2374484808486583e-01         0.0000000000000000e+00
3                                      9.3900944228929397e+00         7.5736227063481303e+04         1.3203720845003414e+02         2.1679236653673213e-09        -4.5755956367928846e-01         0.0000000000000000e+00         4.6795572878438215e-12         0.0000000000000000e+00
4                                      9.6555351974939629e+00         7.7877151517667560e+04         1.2840736731018410e+02         2.4971257399235872e-09        -5.6402544984387988e-09         0.0000000000000000e+00         1.6605103018014438e-12         0.0000000000000000e+00
5                                      1.0414209839667164e+01         8.3996275818148526e+04         1.1905289731713754e+02         1.1799851949303228e-09        -5.6708399809181728e-11         0.0000000000000000e+00        -1.2102036628576410e-11         0.0000000000000000e+00
6                                      1.0656653670633283e+01         8.5951717393626677e+04         1.1634438849201517e+02         2.4241271801916657e-10        -5.9915736755962890e-10         0.0000000000000000e+00         5.4971868283174618e-11         0.0000000000000000e+00
7                                      1.1652892872460312e+01         9.3986929288318977e+04         1.0639777334700979e+02        -2.2195955504877906e-11         0.0000000000000000e+00         0.0000000000000000e+00        -6.2190168460638955e-02         0.0000000000000000e+00
8                                      1.2011130979877505e+01         9.6876314785869865e+04         1.0322440549171854e+02         1.2092840942628318e-10        -2.1697261105744401e-09         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00
9                                      1.2078327623322663e+01         9.7418292322694077e+04         1.0265012618857465e+02         4.3316491504253065e-11         2.7732950588558425e-01         0.0000000000000000e+00         3.7681434629113674e-12         0.0000000000000000e+00
                                                         8                           9

0                                      5.8884753864869466e-01         0.0000000000000000e+00
1                                      7.6344804684874462e-11         0.0000000000000000e+00
2                                      0.0000000000000000e+00         0.0000000000000000e+00
3                                     -1.3365361374039913e-11         0.0000000000000000e+00
4                                     -1.3068987967058250e-11         0.0000000000000000e+00
5                                     -3.3580821444392012e-01         0.0000000000000000e+00
6                                      0.0000000000000000e+00         0.0000000000000000e+00
7                                      4.6947706139333079e-12         0.0000000000000000e+00
8                                     -1.6787550626866106e-02         0.0000000000000000e+00
9                                     -2.2864489995934897e-10         0.0000000000000000e+00
   &States [&Type "ArrayOfIntegers", &Dim (10,4)] "The initial and Final states. Col1: Initial State  Col2: Initial Irrep Col3: Final State Col4: Final Irrep"
                                                         0                           1                           2                           3

0                                                        0                           0                           1                           0
1                                                        0                           0                           2                           0
2                                                        0                           0                           3                           0
3                                                        0                           0                           4                           0
4                                                        0                           0                           5                           0
5                                                        0                           0                           6                           0
6                                                        0                           0                           7                           0
7                                                        0                           0                           8                           0
8                                                        0                           0                           9                           0
9                                                        0                           0                          10                           0
   &Multiplicities [&Type "ArrayOfDoubles", &Dim (10,2)] "Col1: Multiplicity of the initial state  Col2: Multiplicity of the final state"
                                                         0                           1

0                                      1.0000000000000000e+00         1.0000000000000000e+00
1                                      1.0000000000000000e+00         1.0000000000000000e+00
2                                      1.0000000000000000e+00         1.0000000000000000e+00
3                                      1.0000000000000000e+00         1.0000000000000000e+00
4                                      1.0000000000000000e+00         1.0000000000000000e+00
5                                      1.0000000000000000e+00         1.0000000000000000e+00
6                                      1.0000000000000000e+00         1.0000000000000000e+00
7                                      1.0000000000000000e+00         1.0000000000000000e+00
8                                      1.0000000000000000e+00         1.0000000000000000e+00
9                                      1.0000000000000000e+00         1.0000000000000000e+00
   &Temperature [&Type "Double"]       2.9814999999999998e+02
$End
$CIS_Energies
   &GeometryIndex 1
   &e0 [&Type "Double"]      -1.1441773768098983e+02  "Ground state energy"
   &multP1 [&Type "Boolean"] false "Do the higher multiplicity too?"
   &mode [&Type "String"] "TDA" "CIS mode: CIS, RPA, TDA, TD-DFT, sTDA, sTD-DFT"
   &dCorr [&Type "Integer"] 0 "(D) Correction algorithm"
   &Method [&Type "String"] "TDA/CIS"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (10,1)] "Total energy of each state"
                                                         0

0                                     -1.1427192026287614e+02
1                                     -1.1411490655915135e+02
2                                     -1.1408390884051380e+02
3                                     -1.1407265803969189e+02
4                                     -1.1406290327012728e+02
5                                     -1.1403502248835956e+02
6                                     -1.1402611284097404e+02
7                                     -1.1398950172175300e+02
8                                     -1.1397633671275102e+02
9                                     -1.1397386728139365e+02
   &Mult [&Type "ArrayOfIntegers", &Dim (10,1)] "Multiplicity of each state"
                                                         0

0                                                        1
1                                                        1
2                                                        1
3                                                        1
4                                                        1
5                                                        1
6                                                        1
7                                                        1
8                                                        1
9                                                        1
   &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                                                       10
   &NTotalRoots [&Type "Integer"] 10 "Total number of roots"
   &Block [&Type "ArrayOfIntegers", &Dim (10,1)] "Block index of each state"
                                                         0

0                                                        0
1                                                        0
2                                                        0
3                                                        0
4                                                        0
5                                                        0
6                                                        0
7                                                        0
8                                                        0
9                                                        0
   &Root [&Type "ArrayOfIntegers", &Dim (10,1)] "Root index within the block"
                                                         0

0                                                        0
1                                                        1
2                                                        2
3                                                        3
4                                                        4
5                                                        5
6                                                        6
7                                                        7
8                                                        8
9                                                        9
$End
$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -1.1427192026287614e+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
$Calculation_Timings
   &GeometryIndex 1
   &GTOINT [&Type "Double"]       1.5940100000000001e-01
   &SCF [&Type "Double"]       3.7548290000000000e+00
   &CIS [&Type "Double"]       3.8857019999999993e+00
   &PROPINT [&Type "Double"]       4.7186999999999646e-02
   &PROP [&Type "Double"]       4.1835999999999984e-02
   &SUM [&Type "Double"]       7.8889549999999993e+00
$End
