*************************************************
******************* 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                                      1.6223977102106790e-01
1                                     -2.4035834677166434e-01
2                                      3.9059287867333370e-02
3                                      3.9059287883281835e-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                                      1.3872128130599215e-01
1                                     -1.3021446745421628e-01
2                                     -4.2534069273982844e-03
3                                     -4.2534069243389538e-03
   &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                                      2.1035762079828602e+00
1                                      9.2445993778656621e-01
2                                      9.2445993778677360e-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                                      5.8377602289789321e+00
1                                      8.2403583467716572e+00
2                                      9.6094071213266641e-01
3                                      9.6094071211671828e-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                                      1.6223977102106790e-01
1                                     -2.4035834677165724e-01
2                                      3.9059287867333592e-02
3                                      3.9059287883281724e-02
   &VA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's total valence"
                                                         0

0                                      3.9524960835562117e+00
1                                      2.1739538119809811e+00
2                                      9.5578005044454262e-01
3                                      9.5578005044654046e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's bonded valence"
                                                         0

0                                      3.9524960835562002e+00
1                                      2.1739538119809714e+00
2                                      9.5578005044453973e-01
3                                      9.5578005044653969e-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                                     -1.1428213599400715e+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"]      -1.1428213599400715e+02  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -1.0536512602328397e+01
   &eCorr [&Type "Double"]      -5.2086383141178438e-01
   &eXC [&Type "Double"]      -1.1057376433740181e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 1
   &TOTAL [&Type "Double"]       8.8213599999999992e-01
   &PREP [&Type "Double"]       2.1670999999999999e-02
   &FOCK [&Type "Double"]       8.0210999999999977e-01
   &DENS [&Type "Double"]       2.5470000000001880e-03
   &ETOT [&Type "Double"]       4.4799999999982354e-04
   &POP [&Type "Double"]       1.1440000000000339e-03
   &TRAFO [&Type "Double"]       8.4199999999998165e-04
   &DIIS [&Type "Double"]       4.0829999999999755e-03
   &SOSCF [&Type "Double"]       3.1320000000001624e-03
   &J [&Type "Double"]       2.3472100000000024e-01
   &XC [&Type "Double"]       6.2203200000000003e-01
   &FOCKSTART [&Type "Double"]       5.7499999999989851e-04
   &INT_PREP [&Type "Double"]       4.0000000000317559e-06
   &INT_BF [&Type "Double"]       2.5415600000000144e-01
   &INT_DENS [&Type "Double"]       9.6605999999997375e-02
   &INT_DENSIO [&Type "Double"]       2.0085473859999984e+03
   &INT_FUNC [&Type "Double"]       1.2852399999999636e-01
   &INT_POT [&Type "Double"]       1.0465099999999999e-01
   &INT_POTIO [&Type "Double"]       9.9980000000026228e-03
   &INT_SUM [&Type "Double"]       3.0000000000585114e-06
   &FROZCORE [&Type "Double"]       9.5999999999984986e-05
$End
$RPA_Absorption_Spectrum
   &GeometryIndex 1
   &Method [&Type "Integer"] 22
   &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-RPA"
   &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                                      3.9446248702525093e+00         3.1815548534352125e+04         3.1431172683390082e+02         0.0000000000000000e+00         0.0000000000000000e+00         5.8112981994408100e-12         0.0000000000000000e+00        -7.9020723264025840e-11
1                                      8.5491802168494537e+00         6.8953795877853743e+04         1.4502464835604144e+02         1.3466036497652661e-01         6.4292038427350484e-01         0.0000000000000000e+00         0.0000000000000000e+00         8.0182316271950194e-01
2                                      9.0330198377291477e+00         7.2856226006768658e+04         1.3725662922851586e+02         1.1466656934205023e-03         5.1813834757064338e-03        -7.1981827399048667e-02         0.0000000000000000e+00         6.6818906594304017e-12
3                                      9.6880132634142022e+00         7.8139104812739984e+04         1.2797689484624830e+02         8.8449457943880969e-03         3.7265103476720213e-02        -5.6349209385829686e-12         0.0000000000000000e+00        -2.4221099155204498e-10
4                                      1.0537686772172828e+01         8.4992184546664808e+04         1.1765787705467808e+02         0.0000000000000000e+00         0.0000000000000000e+00         8.7968778464555088e-12         0.0000000000000000e+00         7.7594745655372762e-11
5                                      1.1023806339383176e+01         8.8913003684807365e+04         1.1246948798906350e+02         4.2397673709496353e-01         1.5698289489024524e+00        -1.2002067035197406e-11         0.0000000000000000e+00         1.5462100169563557e-09
6                                      1.1275764461502133e+01         9.0945183201635969e+04         1.0995634565745878e+02         1.6717898061461851e-02         6.0517023304150167e-02         0.0000000000000000e+00         0.0000000000000000e+00         2.4600207987769146e-01
7                                      1.1973858707762187e+01         9.6575693606042812e+04         1.0354572280674040e+02         4.5539504571488051e-03         1.5523729012321153e-02         1.2459425754151414e-01         0.0000000000000000e+00         0.0000000000000000e+00
8                                      1.3490507654335293e+01         1.0880829360133255e+05         9.1904758994194282e+01         0.0000000000000000e+00         0.0000000000000000e+00        -1.0656734092267857e-09         0.0000000000000000e+00         8.8862674948500123e-12
9                                      1.3522779921584863e+01         1.0906858701801088e+05         9.1685427247248228e+01         5.0587273801466444e-02         1.5269231369822678e-01        -8.9521255651729203e-12         0.0000000000000000e+00         3.1356192876843148e-10
                                                         8                           9                          10

0                                      0.0000000000000000e+00         9.7144220379021003e-12         0.0000000000000000e+00
1                                      0.0000000000000000e+00         3.5988780328909367e-10         0.0000000000000000e+00
2                                      0.0000000000000000e+00        -2.6895595539673636e-11         0.0000000000000000e+00
3                                      0.0000000000000000e+00        -1.9304171434361075e-01         0.0000000000000000e+00
4                                      0.0000000000000000e+00        -2.7513441354208406e-11         0.0000000000000000e+00
5                                      0.0000000000000000e+00         1.2529281499361615e+00         0.0000000000000000e+00
6                                      0.0000000000000000e+00        -8.8558148079813902e-09         0.0000000000000000e+00
7                                      0.0000000000000000e+00         3.7541428284996275e-10         0.0000000000000000e+00
8                                      0.0000000000000000e+00         3.5197330355044093e-11         0.0000000000000000e+00
9                                      0.0000000000000000e+00         3.9075863867383248e-01         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
$RPA_Absorption_Spectrum
   &GeometryIndex 1
   &Method [&Type "Integer"] 22
   &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-RPA"
   &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                                      3.9446248702525093e+00         3.1815548534352125e+04         3.1431172683390082e+02         0.0000000000000000e+00         0.0000000000000000e+00        -5.3248083398632563e-12         0.0000000000000000e+00         2.4489115343443384e-11
1                                      8.5491802168494537e+00         6.8953795877853743e+04         1.4502464835604144e+02         1.1491166983124790e-01         5.4153838485464921e-02         0.0000000000000000e+00         0.0000000000000000e+00        -2.3270977307681970e-01
2                                      9.0330198377291477e+00         7.2856226006768658e+04         1.3725662922851586e+02         4.5480581538468691e-03         2.2646422779911612e-03         4.7588257774278324e-02         0.0000000000000000e+00        -4.0845645954353447e-12
3                                      9.6880132634142022e+00         7.8139104812739984e+04         1.2797689484624830e+02         2.1170555306602263e-03         1.1305964359985829e-03         7.0106441271539933e-12         0.0000000000000000e+00        -1.2685786123824150e-11
4                                      1.0537686772172828e+01         8.4992184546664808e+04         1.1765787705467808e+02         0.0000000000000000e+00         0.0000000000000000e+00        -7.2802036446583448e-12         0.0000000000000000e+00        -4.3363316867231684e-11
5                                      1.1023806339383176e+01         8.8913003684807365e+04         1.1246948798906350e+02         4.2549569448527891e-01         2.5856359810690838e-01         1.7594194356536146e-12         0.0000000000000000e+00        -1.0649053041288103e-09
6                                      1.1275764461502133e+01         9.0945183201635969e+04         1.0995634565745878e+02         3.9077397992940376e-02         2.4289147434715056e-02         0.0000000000000000e+00         0.0000000000000000e+00        -1.5584975917438898e-01
7                                      1.1973858707762187e+01         9.6575693606042812e+04         1.0354572280674040e+02         5.8234392260108911e-03         3.8437427524629858e-03        -6.1997925388378811e-02         0.0000000000000000e+00         0.0000000000000000e+00
8                                      1.3490507654335293e+01         1.0880829360133255e+05         9.1904758994194282e+01         0.0000000000000000e+00         0.0000000000000000e+00         6.3799656967012357e-10         0.0000000000000000e+00        -5.3512420614342090e-12
9                                      1.3522779921584863e+01         1.0906858701801088e+05         9.1685427247248228e+01         5.3441348087593807e-02         3.9836761233977246e-02         0.0000000000000000e+00         0.0000000000000000e+00        -1.8917154946456946e-10
                                                         8                           9                          10

0                                      0.0000000000000000e+00        -5.2064961255053491e-12         0.0000000000000000e+00
1                                      0.0000000000000000e+00        -1.8419760677212799e-10         0.0000000000000000e+00
2                                      0.0000000000000000e+00         1.3343195112338165e-11         0.0000000000000000e+00
3                                      0.0000000000000000e+00         3.3624342908056701e-02         0.0000000000000000e+00
4                                      0.0000000000000000e+00         1.1840023776330344e-11         0.0000000000000000e+00
5                                      0.0000000000000000e+00        -5.0849149265932503e-01         0.0000000000000000e+00
6                                      0.0000000000000000e+00         3.6437320157256795e-09         0.0000000000000000e+00
7                                      0.0000000000000000e+00        -1.3655256621786273e-10         0.0000000000000000e+00
8                                      0.0000000000000000e+00        -2.3840240810328315e-11         0.0000000000000000e+00
9                                      0.0000000000000000e+00        -1.9959148587546827e-01         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
$RPA_ECD_Spectrum
   &GeometryIndex 1
   &Method [&Type "Integer"] 22
   &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-RPA"
   &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                                      3.9446248702525093e+00         3.1815548534352125e+04         3.1431172683390082e+02         2.8104100436824540e-09         3.1219469309704538e-11         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00
1                                      8.5491802168494537e+00         6.8953795877853743e+04         1.4502464835604144e+02         1.2980142398098793e-10        -4.2854004765111209e-01         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00
2                                      9.0330198377291477e+00         7.2856226006768658e+04         1.3725662922851586e+02        -2.3924535087381046e-09         2.3909919124961036e-12         0.0000000000000000e+00         7.8522269668860345e-01         0.0000000000000000e+00
3                                      9.6880132634142022e+00         7.8139104812739984e+04         1.2797689484624830e+02         5.3667937182085918e-10         7.2200081141184829e-10         0.0000000000000000e+00        -5.6088239624350063e-12         0.0000000000000000e+00
4                                      1.0537686772172828e+01         8.4992184546664808e+04         1.1765787705467808e+02         4.4262555303018971e-09        -2.7811870159168060e-11         0.0000000000000000e+00        -2.5178801298315537e-12         0.0000000000000000e+00
5                                      1.1023806339383176e+01         8.8913003684807365e+04         1.1246948798906350e+02        -6.8061978983635912e-09         4.0360520890843615e-09         0.0000000000000000e+00        -2.7014473840316389e-11         0.0000000000000000e+00
6                                      1.1275764461502133e+01         9.0945183201635969e+04         1.0995634565745878e+02         1.4440802336383219e-10         5.4763544972392697e-01         0.0000000000000000e+00        -1.0023025975284614e-12         0.0000000000000000e+00
7                                      1.1973858707762187e+01         9.6575693606042812e+04         1.0354572280674040e+02        -5.0438322302214936e-12         0.0000000000000000e+00         0.0000000000000000e+00         6.5039936685169233e-02         0.0000000000000000e+00
8                                      1.3490507654335293e+01         1.0880829360133255e+05         9.1904758994194282e+01        -2.3080483897635311e-10        -5.6422687968879224e-12         0.0000000000000000e+00        -1.5299800546800214e-10         0.0000000000000000e+00
9                                      1.3522779921584863e+01         1.0906858701801088e+05         9.1685427247248228e+01         3.9855470232638212e-10         1.0709743542578008e-10         0.0000000000000000e+00         8.2938835283006217e-11         0.0000000000000000e+00
                                                         8                           9

0                                     -6.1364404916234927e-01         0.0000000000000000e+00
1                                     -4.8766656688882811e-11         0.0000000000000000e+00
2                                      0.0000000000000000e+00         0.0000000000000000e+00
3                                      5.8969513024512526e-12         0.0000000000000000e+00
4                                      3.4123641670995775e-01         0.0000000000000000e+00
5                                      1.1522380531370455e-11         0.0000000000000000e+00
6                                     -7.8578835152961694e-12         0.0000000000000000e+00
7                                      2.4247800449917097e-11         0.0000000000000000e+00
8                                      1.3909098629128702e-02         0.0000000000000000e+00
9                                     -2.1634315944745150e-12         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
$RPA_ECD_Spectrum
   &GeometryIndex 1
   &Method [&Type "Integer"] 22
   &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-RPA"
   &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                                      3.9446248702525093e+00         3.1815548534352125e+04         3.1431172683390082e+02         1.0390661192041166e-08         3.1219469309704538e-11         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00
1                                      8.5491802168494537e+00         6.8953795877853743e+04         1.4502464835604144e+02         4.2141156632468062e-10        -4.2854004765111209e-01         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00
2                                      9.0330198377291477e+00         7.2856226006768658e+04         1.3725662922851586e+02        -4.3934463999024631e-09         2.3909919124961036e-12         0.0000000000000000e+00         7.8522269668860345e-01         0.0000000000000000e+00
3                                      9.6880132634142022e+00         7.8139104812739984e+04         1.2797689484624830e+02         2.6256295410839763e-10         7.2200081141184829e-10         0.0000000000000000e+00        -5.6088239624350063e-12         0.0000000000000000e+00
4                                      1.0537686772172828e+01         8.4992184546664808e+04         1.1765787705467808e+02         4.9186902963081488e-09        -2.7811870159168060e-11         0.0000000000000000e+00        -2.5178801298315537e-12         0.0000000000000000e+00
5                                      1.1023806339383176e+01         8.8913003684807365e+04         1.1246948798906350e+02        -6.8183790882077441e-09         4.0360520890843615e-09         0.0000000000000000e+00        -2.7014473840316389e-11         0.0000000000000000e+00
6                                      1.1275764461502133e+01         9.0945183201635969e+04         1.0995634565745878e+02         1.3430100853313176e-10         5.4763544972392697e-01         0.0000000000000000e+00        -1.0023025975284614e-12         0.0000000000000000e+00
7                                      1.1973858707762187e+01         9.6575693606042812e+04         1.0354572280674040e+02        -1.8162381258755388e-11         0.0000000000000000e+00         0.0000000000000000e+00         6.5039936685169233e-02         0.0000000000000000e+00
8                                      1.3490507654335293e+01         1.0880829360133255e+05         9.1904758994194282e+01        -3.1533207717913859e-10        -5.6422687968879224e-12         0.0000000000000000e+00        -1.5299800546800214e-10         0.0000000000000000e+00
9                                      1.3522779921584863e+01         1.0906858701801088e+05         9.1685427247248228e+01         4.0964343518280856e-10         1.0709743542578008e-10         0.0000000000000000e+00         8.2938835283006217e-11         0.0000000000000000e+00
                                                         8                           9

0                                     -6.1364404916234927e-01         0.0000000000000000e+00
1                                     -4.8766656688882811e-11         0.0000000000000000e+00
2                                      0.0000000000000000e+00         0.0000000000000000e+00
3                                      5.8969513024512526e-12         0.0000000000000000e+00
4                                      3.4123641670995775e-01         0.0000000000000000e+00
5                                      1.1522380531370455e-11         0.0000000000000000e+00
6                                     -7.8578835152961694e-12         0.0000000000000000e+00
7                                      2.4247800449917097e-11         0.0000000000000000e+00
8                                      1.3909098629128702e-02         0.0000000000000000e+00
9                                     -2.1634315944745150e-12         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"]      -1.1428213599400715e+02  "Ground state energy"
   &multP1 [&Type "Boolean"] false "Do the higher multiplicity too?"
   &mode [&Type "String"] "TD-DFT" "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                                     -1.1413717368862680e+02
1                                     -1.1396795938302127e+02
2                                     -1.1395017860305255e+02
3                                     -1.1392610803611163e+02
4                                     -1.1389488310732838e+02
5                                     -1.1387701854086865e+02
6                                     -1.1386775924969572e+02
7                                     -1.1384210475664779e+02
8                                     -1.1378636893005348e+02
9                                     -1.1378518294598295e+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"]      -1.1413717368862680e+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"] 38
   &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."]       8.9158915211544842e-01
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      0.0000000000000000e+00
1                                     -5.1172907057639438e-12
2                                      1.2632109422509257e+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                                      0.0000000000000000e+00
1                                     -5.1172907057639438e-12
2                                     -8.9158915211544842e-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"]       1.2690299999999999e-01
   &SCF [&Type "Double"]       9.8800599999999994e-01
   &CIS [&Type "Double"]       9.4350500000000004e-01
   &PROPINT [&Type "Double"]       3.9811999999999959e-02
   &PROP [&Type "Double"]       3.4428000000000125e-02
   &SUM [&Type "Double"]       2.1326540000000000e+00
$End
