9.4. Property File

One of the files that ORCA produces, during a calculation, is the property file. The name of the file is basename.property.txt, where basename is the basename of the input file.

The property file has mainly two usages in ORCA. The first usage is to work as basis for the Compound scripting language. Compound reads all its information concerning properties through the property file and not through parsing of the ORCA output. The second usage of the property file is to make it easier for other programs, or potential GUIs, to create interfaces with ORCA.

The advantage of the property file compared to the normal ORCA output is that it’s syntax is well defined and so it is easier to parse it. It can also be converted to JSON format as shown below.

Writing to the property file is enabled by default for most calculations. It can be disabled via !NoPropFile or toggled on/off in the %output block:

%output
  PropFile false  # default: true
end

Caution

Since the whole file is read and re-written multiple times for each single point calculation, optimizations of systems with a few thousand atoms can incur a few milliseconds of stacking I/O overhead, per optimization cycle (i.e., a few seconds per cycle after several hundred steps). Thus, it is recommended to disable the property file for such calculations and this is done by default for GOAT, MD-L-Opt, MM, or GFN-FF chosen in the simple input.

9.4.1. TXT Format

After any ORCA calculation a property file is created with the extension .property.txt. The file is a text file and one can read it and edit it with any available text editor. Below we will analyze the syntax of the file.

The file always starts with the following three lines:

*************************************************
******************* ORCA 6.1.x ******************
*************************************************

where, obviously the version of ORCA changes (it is also stored in Calculation_Status -> version).

Then, the file consists of a list of properties. Each property starts with the symbol $ followed by the name of the property and ends with the symbol $ followed by End.

For example:

$SCF_Nuc_Gradient
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 2
   &gradNorm [&Type "Double"]       7.6940943132805237e-02
   &grad [&Type "ArrayOfDoubles", &Dim (6,1)]
                                                         0

0                                      6.7009699964043727e-10
1                                     -1.3755030800675890e-10
2                                      5.4405462640094826e-02
3                                     -6.7009699282161039e-10
4                                      1.3755031156980307e-10
5                                     -5.4405462640095381e-02
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End

Each property consists of components. Each component starts with the symbol & and has no ending symbol.

For example:

   &gradNorm [&Type "Double"]       7.6940943132805237e-02

The first component in every property is GeometryIndex, which shows the geometry to which the current property belongs. For example:

&GeometryIndex 1

Note that geometry indices start from 1.

The remaining components have the following syntax:

• First the start of component symbol &.

• Then follows the name of the component.

• Then a bracket opens with various bracket information about the component. For details on the syntax of the bracket information please check Bracket Information.

After the bracket there are different options.

If the type is String then a string is expected starting with quotation marks. For example:

&Method [&Type "String"] "SCF"

If the type is Double or Integer then a number of the appropriate type is expected. For example:

&NAtoms [&Type "Integer"] 2 "Number of atoms"

As in the example above, a component description or comment in quotation marks may be optionally present after the value in the same line as the component name. Note that for Array components, the comment actually comes before the data.

Finally, if the type is a kind of Array then, after the optional comment, an array is written starting from the next line. Arrays are written in blocks of up to 8 whitespace-sparated columns. Each block starts with a line with column indices (starting from 0). The second line in a block is reserved but currently ignored. The next lines start with the row index and continue with the data for the respective row/columns. For example:

   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                     -5.1716015643064861e-01
1                                      5.1774970936823518e-02
2                                      7.8324050140722279e-01

Note that Complex scalars are printed as two consecutive values for the real and imaginary part (before the optional comment), whereas for ArrayOfComplex the real part of the whole array is printed first, followed by the imaginary part.

9.4.1.1. Bracket Information

Bracket information is a list of entries separated with ‘,’. The first and most important bracket entry is the Type, which can be one of the following:

• Double

• Integer

• Boolean

• Complex

• String

• ArrayOfDoubles

• ArrayOfIntegers

• ArrayOfBooleans

• ArrayOfComplex

• Coordinates

For example:

&NAtoms [&Type "Integer"] 2

Then, in case the Type is a kind of array, the bracket must contain the dimensions of the array, using the Dim entry. Note that all arrays are 2-dimensional! For example:

&ATNO [&Type "ArrayOfIntegers", &Dim (2,1)]

Optionally, Units may also be given, if the value is not in a.u. For example:

&dipoleMagnitude [&Type "Double", &Units "Debye"]       9.4000050960598935e-01

9.4.2. JSON Format

The property file can be also produced in a JSON format. Internally this happens through transformation of the txt format to JSON format. There are two ways to create a JSON property file.

The first way is through the normal ORCA input using the JSONPropFile keyword.

%Output
  JSONPropFile True
End

this will create a basename.property.txt and in addition a basename.property.json file.

The second way is through the orca_2json command. For this, one first has to run a normal ORCA input, that will create a basename.property.txt file, and then convert it to basename.property.json using the command:

orca_2json basename -property

The file is structured as follows:

{
  "<GlobalPropertyName>": {
    "<ComponentName>": <value>,
    <More components>
  },
  <More global properties>
  "Geometries": [
    {
      "Geometry": {
        "Coordinates": {
            "Cartesians": [
                [
                    "<Symbol>",
                    <X>,
                    <Y>,
                    <Z>
                ],
                <More atoms>
            ],
            "Type": "Cartesians",
            "Units": "a.u."
        },
        "NAtoms": <value>,
        <More components>
      },
      "<PropertyName>": {
        "<ComponentName>": <value>,
        <More components>
      },
      <More properties for this geometry>
    },
    <More geometries>
  ]
}

The “global”, i.e. geometry-independent properties are: Calculation_Status, Calculation_Info, and Calculation_Timings.

Most component data types are directly converted to the corresponding JSON types. All Array components are stored as two-dimensional using nested lists (even if one dimension is of length 1). Complex and ArrayOfComplex values are stored as separate real and imaginary parts:

"ComplexComponentName": {
  "re": <real part>,
  "im": <imaginary part>
},
"ComplexArrayComponentName": {
  "re": [
      [<r11>, <r12>, <...>],
      [<r21>, <r22>, <...>],
      <...>
    ],
  "im": [
      [<i11>, <i12>, <...>],
      [<i21>, <i22>, <...>],
      <...>
    ]
}

9.4.3. List of Available Properties

Table 9.1 List of available properties

Property[1]	M[2]	Component	T[3]	O[4]	L[5]	Description	Units
AutoCI_Energies [Energy]	Y	numOfEl	I	N	N
		numOfCorrEl	I	N	N
		numOfAlphaCorrEl	I	Y	N
		numOfBetaCorrEl	I	Y	N
		refEnergy	AD	N	N	Reference energy for each state
		corrEnergy	AD	N	N	Total correlation energy for each state
		Method	S	N	N
		totalEnergy	AD	N	N	Total energy of each state
		Mult	AI	Y	N	Multiplicity of each state
		Irrep	AI	Y	N	Irreducible representation of each state
		RelCorr	S	Y	N	Relativistic correction (SOC and/or SSC)
		NBlocks	I	Y	N	Number of multiplicity blocks
		NRoots	AI	Y	N	Number of roots in each block
		NTotalRoots	I	Y	N	Total number of roots
		Block	AI	Y	N	Block index of each state
		Root	AI	Y	N	Root index within the block
		FollowIRoot	I	Y	N	Index of the followed root
		AvgMult	AD	Y	N	Average multiplicity of each SO-/SS-coupled state
AutoCI_Dipole_Moment [Dipole_Moment]	Y	dipoleMagnitude	D	N	N		a.u.
		dipoleElecContrib	AD	N	N	Electronic contribution
		dipoleNucContrib	AD	N	N	Nuclear contribution
		dipoleTotal	AD	N	N	Total
		doAtomicDipole	B	N	N
		atomicDipole	AD	Y	N	Atomic dipoles (NAtoms * X,Y,Z)
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
EFG_Tensor	Y	numOfNucs	I	N	N	Number of active nuclei
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elems	I	N	Y	Atomic number of the nuclei
		Isotope	D	N	Y	Atomic mass
		I	D	N	Y	Spin of the nuclei
		QFAC	D	N	Y	Prefactor
		V	AD	N	Y	Raw tensor
		VEigenvalues	AD	N	Y	Eigenvalues
		orientation	AD	N	Y	Eigenvectors
		VIso	D	N	Y
AutoCI_Polarizability [Polarizability]	Y	isotropicPolar	D	N	N
		rawCartesian	AD	N	N		a.u
		diagonalizedTensor	AD	N	N
		orientation	AD	N	N
		doAtomicPolar	B	N	N
		atomicPolarIso	AD	Y	N	Atomic istotropic polarizabilities
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
AutoCI_Quadrupole_Moment [Quadrupole_Moment]	Y	isotropicQuadMoment	D	N	N		a.u.
		quadElecContrib	AD	N	N	Electronic contribution. Order: XX, YY, ZZ, XY, XZ, YZ
		quadNucContrib	AD	N	N	Nuclear contribution. Order: XX, YY, ZZ, XY, XZ, YZ
		quadTotal	AD	N	N	Total. Order: XX, YY, ZZ, XY, XZ, YZ
		quadDiagonalized	AD	N	N	The diagonalized tensor	a.u.
		doAtomicQuad	B	N	N
		atomicQuad	AD	Y	N	Atomic quadrupoles (NAtoms * XX, YY, ZZ, XY, XZ, YZ)
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
AutoCI_A_Tensor [A_Tensor]	Y	numOfNucs	I	N	N	Number of active nuclei
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elem	I	N	Y	Atomic number of the nuclei
		Isotope	D	N	Y	Atomic mass
		I	D	N	Y	Spin of the nuclei
		PFAC	D	N	Y	Prefactor PFAC=gegNbe*bN (in MHz)
		ARaw	AD	N	Y	Raw tensor
		AEigenvalues	AD	N	Y	Eigenvalues
		orientation	AD	N	Y	Eigenvectors
		AIso	D	N	Y
AUTOCI_Chemical_Shift [Chemical_Shift]	Y	numOfNucs	I	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elems	I	N	Y	Atomic number of the nuclei
		SDSO	AD	N	Y	Diamagnetic contribution
		SPSO	AD	N	Y	Paramagnetic contribution
		STot	AD	N	Y	Total tensor
		orientation	AD	N	Y	Eigenvectors
		sTotEigen	AD	N	Y	Eigenvalues
		siso	D	N	Y
		saniso	D	N	Y
AutoCI_D_Tensor [D_Tensor]	Y	d_raw	AD	N	N
		d_eigenvalues	AD	N	N
		d_eigenvectors	AD	N	N
		D	D	N	N
		E	D	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
AutoCI_G_Tensor [G_Tensor]	Y	g_matrix	AD	N	N
		g_elec	D	N	N	The free electron g-value contribution
		g_RMC	D	N	N	The reduced mass correction
		g_DSO	AD	N	N
		g_PSO	AD	N	N
		g_Tot	AD	N	N
		g_iso	D	N	N
		Delta_g	AD	N	N
		Delta_g_iso	D	N	N
		orientation	AD	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
AutoCI_Spin_Spin_Coupling [Spin_Spin_Coupling]	Y	numOfNucPairs	I	N	N	Number of nuclei pairs to calculate
		numOfNucPairsDSO	I	N	N	number of nuclear pairs to calculate DSO
		numOfNucPairsPSO	I	N	N	number of nuclear pairs to calculate PSO
		numOfNucPairsFC	I	N	N	number of nuclear pairs to calculate FC
		numOfNucPairsSD	I	N	N	number of nuclear pairs to calculate SD
		numOfNucPairsSD_FC	I	N	N	number of nuclear pairs to calculate SD/FC
		pairsInfo	AI	N	N	Pairs Info: Col1->Index of A. Col2->Atom. Num. of A. Col3->Index of B. Col4->Atom. Num. of B.
		pairsDistances	AD	N	N	The distances of each pair
		pairsTotalSSCIso	AD	N	N	The Spin-Spin coupling constant for each pair
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
AutoCI_Absorption_Spectrum [Absorption_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
AutoCI_ECD_Spectrum [ECD_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
AutoCI_MRCI_Absorption_Spectrum [Absorption_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
AutoCI_MRCI_ECD_Spectrum [ECD_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
CAS_DCD_Energies [Energy]	Y	finalEnergy	D	N	N	Final GS or SA energy
		numOfElectrons	I	N	N
		numOfActiveEl	I	N	N	Number of active electrons
		numOfActiveOrbs	I	N	N	Number of active orbitals
		numOfFCElectrons	I	N	N
		Method	S	N	N
		totalEnergy	AD	N	N	Total energy of each state
		Mult	AI	Y	N	Multiplicity of each state
		Irrep	AI	Y	N	Irreducible representation of each state
		RelCorr	S	Y	N	Relativistic correction (SOC and/or SSC)
		NBlocks	I	Y	N	Number of multiplicity blocks
		NRoots	AI	Y	N	Number of roots in each block
		NTotalRoots	I	Y	N	Total number of roots
		Block	AI	Y	N	Block index of each state
		Root	AI	Y	N	Root index within the block
		FollowIRoot	I	Y	N	Index of the followed root
		AvgMult	AD	Y	N	Average multiplicity of each SO-/SS-coupled state
CAS_MSPT2_Energies [Energy]	Y	finalEnergy	D	N	N	Final GS or SA energy
		numOfElectrons	I	N	N
		numOfActiveEl	I	N	N	Number of active electrons
		numOfActiveOrbs	I	N	N	Number of active orbitals
		numOfFCElectrons	I	N	N
		Method	S	N	N
		totalEnergy	AD	N	N	Total energy of each state
		Mult	AI	Y	N	Multiplicity of each state
		Irrep	AI	Y	N	Irreducible representation of each state
		RelCorr	S	Y	N	Relativistic correction (SOC and/or SSC)
		NBlocks	I	Y	N	Number of multiplicity blocks
		NRoots	AI	Y	N	Number of roots in each block
		NTotalRoots	I	Y	N	Total number of roots
		Block	AI	Y	N	Block index of each state
		Root	AI	Y	N	Root index within the block
		FollowIRoot	I	Y	N	Index of the followed root
		AvgMult	AD	Y	N	Average multiplicity of each SO-/SS-coupled state
CAS_PT2_Energies [Energy]	Y	finalEnergy	D	N	N	Final GS or SA energy
		numOfElectrons	I	N	N
		numOfActiveEl	I	N	N	Number of active electrons
		numOfActiveOrbs	I	N	N	Number of active orbitals
		numOfFCElectrons	I	N	N
		Method	S	N	N
		totalEnergy	AD	N	N	Total energy of each state
		Mult	AI	Y	N	Multiplicity of each state
		Irrep	AI	Y	N	Irreducible representation of each state
		RelCorr	S	Y	N	Relativistic correction (SOC and/or SSC)
		NBlocks	I	Y	N	Number of multiplicity blocks
		NRoots	AI	Y	N	Number of roots in each block
		NTotalRoots	I	Y	N	Total number of roots
		Block	AI	Y	N	Block index of each state
		Root	AI	Y	N	Root index within the block
		FollowIRoot	I	Y	N	Index of the followed root
		AvgMult	AD	Y	N	Average multiplicity of each SO-/SS-coupled state
CAS_SCF_Energies [Energy]	Y	finalEnergy	D	N	N	Final GS or SA energy
		numOfElectrons	I	N	N
		numOfActiveEl	I	N	N	Number of active electrons
		numOfActiveOrbs	I	N	N	Number of active orbitals
		numOfFCElectrons	I	N	N
		Method	S	N	N
		totalEnergy	AD	N	N	Total energy of each state
		Mult	AI	Y	N	Multiplicity of each state
		Irrep	AI	Y	N	Irreducible representation of each state
		RelCorr	S	Y	N	Relativistic correction (SOC and/or SSC)
		NBlocks	I	Y	N	Number of multiplicity blocks
		NRoots	AI	Y	N	Number of roots in each block
		NTotalRoots	I	Y	N	Total number of roots
		Block	AI	Y	N	Block index of each state
		Root	AI	Y	N	Root index within the block
		FollowIRoot	I	Y	N	Index of the followed root
		AvgMult	AD	Y	N	Average multiplicity of each SO-/SS-coupled state
CASSCF_Dipole_Moment [Dipole_Moment]	Y	dipoleMagnitude	D	N	N		a.u.
		dipoleElecContrib	AD	N	N	Electronic contribution
		dipoleNucContrib	AD	N	N	Nuclear contribution
		dipoleTotal	AD	N	N	Total
		doAtomicDipole	B	N	N
		atomicDipole	AD	Y	N	Atomic dipoles (NAtoms * X,Y,Z)
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
CASSCF_EFG_Tensor [EFG_Tensor]	Y	numOfNucs	I	N	N	Number of active nuclei
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elems	I	N	Y	Atomic number of the nuclei
		Isotope	D	N	Y	Atomic mass
		I	D	N	Y	Spin of the nuclei
		QFAC	D	N	Y	Prefactor
		V	AD	N	Y	Raw tensor
		VEigenvalues	AD	N	Y	Eigenvalues
		orientation	AD	N	Y	Eigenvectors
		VIso	D	N	Y
CASSCF_Polarizability [Polarizability]	Y	isotropicPolar	D	N	N
		rawCartesian	AD	N	N		a.u
		diagonalizedTensor	AD	N	N
		orientation	AD	N	N
		doAtomicPolar	B	N	N
		atomicPolarIso	AD	Y	N	Atomic istotropic polarizabilities
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
CASSCF_Quadrupole_Moment [Quadrupole_Moment]	Y	isotropicQuadMoment	D	N	N		a.u.
		quadElecContrib	AD	N	N	Electronic contribution. Order: XX, YY, ZZ, XY, XZ, YZ
		quadNucContrib	AD	N	N	Nuclear contribution. Order: XX, YY, ZZ, XY, XZ, YZ
		quadTotal	AD	N	N	Total. Order: XX, YY, ZZ, XY, XZ, YZ
		quadDiagonalized	AD	N	N	The diagonalized tensor	a.u.
		doAtomicQuad	B	N	N
		atomicQuad	AD	Y	N	Atomic quadrupoles (NAtoms * XX, YY, ZZ, XY, XZ, YZ)
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
CASSCF_A_Tensor [A_Tensor]	Y	numOfNucs	I	N	N	Number of active nuclei
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elem	I	N	Y	Atomic number of the nuclei
		Isotope	D	N	Y	Atomic mass
		I	D	N	Y	Spin of the nuclei
		PFAC	D	N	Y	Prefactor PFAC=gegNbe*bN (in MHz)
		ARaw	AD	N	Y	Raw tensor
		AEigenvalues	AD	N	Y	Eigenvalues
		orientation	AD	N	Y	Eigenvectors
		AIso	D	N	Y
CASSCF_Chemical_Shift [Chemical_Shift]	Y	numOfNucs	I	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elems	I	N	Y	Atomic number of the nuclei
		SDSO	AD	N	Y	Diamagnetic contribution
		SPSO	AD	N	Y	Paramagnetic contribution
		STot	AD	N	Y	Total tensor
		orientation	AD	N	Y	Eigenvectors
		sTotEigen	AD	N	Y	Eigenvalues
		siso	D	N	Y
		saniso	D	N	Y
CASSCF_D_Tensor [D_Tensor]	Y	d_raw	AD	N	N
		d_eigenvalues	AD	N	N
		d_eigenvectors	AD	N	N
		D	D	N	N
		E	D	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
CASSCF_G_Tensor [G_Tensor]	Y	g_matrix	AD	N	N
		g_elec	D	N	N	The free electron g-value contribution
		g_RMC	D	N	N	The reduced mass correction
		g_DSO	AD	N	N
		g_PSO	AD	N	N
		g_Tot	AD	N	N
		g_iso	D	N	N
		Delta_g	AD	N	N
		Delta_g_iso	D	N	N
		orientation	AD	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
CASSCF_Spin_Spin_Coupling [Spin_Spin_Coupling]	Y	numOfNucPairs	I	N	N	Number of nuclei pairs to calculate
		numOfNucPairsDSO	I	N	N	number of nuclear pairs to calculate DSO
		numOfNucPairsPSO	I	N	N	number of nuclear pairs to calculate PSO
		numOfNucPairsFC	I	N	N	number of nuclear pairs to calculate FC
		numOfNucPairsSD	I	N	N	number of nuclear pairs to calculate SD
		numOfNucPairsSD_FC	I	N	N	number of nuclear pairs to calculate SD/FC
		pairsInfo	AI	N	N	Pairs Info: Col1->Index of A. Col2->Atom. Num. of A. Col3->Index of B. Col4->Atom. Num. of B.
		pairsDistances	AD	N	N	The distances of each pair
		pairsTotalSSCIso	AD	N	N	The Spin-Spin coupling constant for each pair
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
D_Tensor_CASSCF_2ndOrder [D_Tensor]	Y	d_raw	AD	N	N
		d_eigenvalues	AD	N	N
		d_eigenvectors	AD	N	N
		D	D	N	N
		E	D	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
D_Tensor_CASSCF_2ndOrder_ES [D_Tensor]	Y	d_raw	AD	N	N
		d_eigenvalues	AD	N	N
		d_eigenvectors	AD	N	N
		D	D	N	N
		E	D	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
D_Tensor_CASSCF_Heff [D_Tensor]	Y	d_raw	AD	N	N
		d_eigenvalues	AD	N	N
		d_eigenvectors	AD	N	N
		D	D	N	N
		E	D	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
D_Tensor_CASSCF_Heff_ES [D_Tensor]	Y	d_raw	AD	N	N
		d_eigenvalues	AD	N	N
		d_eigenvectors	AD	N	N
		D	D	N	N
		E	D	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
D_Tensor_NEVPT2_2ndOrder [D_Tensor]	Y	d_raw	AD	N	N
		d_eigenvalues	AD	N	N
		d_eigenvectors	AD	N	N
		D	D	N	N
		E	D	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
D_Tensor_NEVPT2_2ndOrder_ES [D_Tensor]	Y	d_raw	AD	N	N
		d_eigenvalues	AD	N	N
		d_eigenvectors	AD	N	N
		D	D	N	N
		E	D	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
D_Tensor_NEVPT2_Heff [D_Tensor]	Y	d_raw	AD	N	N
		d_eigenvalues	AD	N	N
		d_eigenvectors	AD	N	N
		D	D	N	N
		E	D	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
D_Tensor_NEVPT2_Heff_ES [D_Tensor]	Y	d_raw	AD	N	N
		d_eigenvalues	AD	N	N
		d_eigenvectors	AD	N	N
		D	D	N	N
		E	D	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
D_Tensor_CUSTOM_2ndOrder [D_Tensor]	Y	d_raw	AD	N	N
		d_eigenvalues	AD	N	N
		d_eigenvectors	AD	N	N
		D	D	N	N
		E	D	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
D_Tensor_CUSTOM_2ndOrder_ES [D_Tensor]	Y	d_raw	AD	N	N
		d_eigenvalues	AD	N	N
		d_eigenvectors	AD	N	N
		D	D	N	N
		E	D	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
D_Tensor_CUSTOM_Heff [D_Tensor]	Y	d_raw	AD	N	N
		d_eigenvalues	AD	N	N
		d_eigenvectors	AD	N	N
		D	D	N	N
		E	D	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
D_Tensor_CUSTOM_Heff_ES [D_Tensor]	Y	d_raw	AD	N	N
		d_eigenvalues	AD	N	N
		d_eigenvectors	AD	N	N
		D	D	N	N
		E	D	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
G_Tensor_CASSCF_2ndOrder [G_Tensor]	Y	g_matrix	AD	N	N
		g_elec	D	N	N	The free electron g-value contribution
		g_RMC	D	N	N	The reduced mass correction
		g_DSO	AD	N	N
		g_PSO	AD	N	N
		g_Tot	AD	N	N
		g_iso	D	N	N
		Delta_g	AD	N	N
		Delta_g_iso	D	N	N
		orientation	AD	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
G_Tensor_CASSCF_Heff [G_Tensor]	Y	g_matrix	AD	N	N
		g_elec	D	N	N	The free electron g-value contribution
		g_RMC	D	N	N	The reduced mass correction
		g_DSO	AD	N	N
		g_PSO	AD	N	N
		g_Tot	AD	N	N
		g_iso	D	N	N
		Delta_g	AD	N	N
		Delta_g_iso	D	N	N
		orientation	AD	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
G_Tensor_NEVPT2_2ndOrder [G_Tensor]	Y	g_matrix	AD	N	N
		g_elec	D	N	N	The free electron g-value contribution
		g_RMC	D	N	N	The reduced mass correction
		g_DSO	AD	N	N
		g_PSO	AD	N	N
		g_Tot	AD	N	N
		g_iso	D	N	N
		Delta_g	AD	N	N
		Delta_g_iso	D	N	N
		orientation	AD	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
G_Tensor_NEVPT2_Heff [G_Tensor]	Y	g_matrix	AD	N	N
		g_elec	D	N	N	The free electron g-value contribution
		g_RMC	D	N	N	The reduced mass correction
		g_DSO	AD	N	N
		g_PSO	AD	N	N
		g_Tot	AD	N	N
		g_iso	D	N	N
		Delta_g	AD	N	N
		Delta_g_iso	D	N	N
		orientation	AD	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
G_Tensor_CUSTOM_2ndOrder [G_Tensor]	Y	g_matrix	AD	N	N
		g_elec	D	N	N	The free electron g-value contribution
		g_RMC	D	N	N	The reduced mass correction
		g_DSO	AD	N	N
		g_PSO	AD	N	N
		g_Tot	AD	N	N
		g_iso	D	N	N
		Delta_g	AD	N	N
		Delta_g_iso	D	N	N
		orientation	AD	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
G_Tensor_CUSTOM_Heff [G_Tensor]	Y	g_matrix	AD	N	N
		g_elec	D	N	N	The free electron g-value contribution
		g_RMC	D	N	N	The reduced mass correction
		g_DSO	AD	N	N
		g_PSO	AD	N	N
		g_Tot	AD	N	N
		g_iso	D	N	N
		Delta_g	AD	N	N
		Delta_g_iso	D	N	N
		orientation	AD	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
CASSCF_Absorption_Spectrum [Absorption_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
CASSCF_PT_Absorption_Spectrum [Absorption_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
CASSCF_QDPT_Absorption_Spectrum [Absorption_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
CASSCF_DCD_Absorption_Spectrum [Absorption_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
CASSCF_PT_Energies_Absorption_Spectrum [Absorption_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
CASSCF_Custom_Absorption_Spectrum [Absorption_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
CASSCF_ECD_Spectrum [ECD_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
CASSCF_PT_ECD_Spectrum [ECD_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
CASSCF_QDPT_ECD_Spectrum [ECD_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
CASSCF_DCD_ECD_Spectrum [ECD_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
CASSCF_PT_ECD_Spectrum [ECD_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
CASSCF_Custom_ECD_Spectrum [ECD_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
CIPSI_Energies	N	finalEnergy	D	N	N
		numOfRoots	I	N	N
		multiplicity	I	N	N
		energies	AD	N	N
CIS_Energies [Energy]	Y	e0	D	N	N	Ground state energy
		multP1	B	N	N	Do the higher multiplicity too?
		mode	S	N	N	CIS mode: CIS, RPA, TDA, TD-DFT, sTDA, sTD-DFT
		dCorr	I	N	N	(D) Correction algorithm
		Method	S	N	N
		totalEnergy	AD	N	N	Total energy of each state
		Mult	AI	Y	N	Multiplicity of each state
		Irrep	AI	Y	N	Irreducible representation of each state
		RelCorr	S	Y	N	Relativistic correction (SOC and/or SSC)
		NBlocks	I	Y	N	Number of multiplicity blocks
		NRoots	AI	Y	N	Number of roots in each block
		NTotalRoots	I	Y	N	Total number of roots
		Block	AI	Y	N	Block index of each state
		Root	AI	Y	N	Root index within the block
		FollowIRoot	I	Y	N	Index of the followed root
		AvgMult	AD	Y	N	Average multiplicity of each SO-/SS-coupled state
CIS_Nuc_Gradient [Nuclear_Gradient]	Y	NAtoms	I	N	N
		gradNorm	D	N	N
		grad	AD	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
CIS_Dipole_Moment [Dipole_Moment]	Y	dipoleMagnitude	D	N	N		a.u.
		dipoleElecContrib	AD	N	N	Electronic contribution
		dipoleNucContrib	AD	N	N	Nuclear contribution
		dipoleTotal	AD	N	N	Total
		doAtomicDipole	B	N	N
		atomicDipole	AD	Y	N	Atomic dipoles (NAtoms * X,Y,Z)
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
CIS_EFG_Tensor [EFG_Tensor]	Y	numOfNucs	I	N	N	Number of active nuclei
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elems	I	N	Y	Atomic number of the nuclei
		Isotope	D	N	Y	Atomic mass
		I	D	N	Y	Spin of the nuclei
		QFAC	D	N	Y	Prefactor
		V	AD	N	Y	Raw tensor
		VEigenvalues	AD	N	Y	Eigenvalues
		orientation	AD	N	Y	Eigenvectors
		VIso	D	N	Y
CIS_Polarizability [Polarizability]	Y	isotropicPolar	D	N	N
		rawCartesian	AD	N	N		a.u
		diagonalizedTensor	AD	N	N
		orientation	AD	N	N
		doAtomicPolar	B	N	N
		atomicPolarIso	AD	Y	N	Atomic istotropic polarizabilities
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
CIS_Quadrupole_Moment [Quadrupole_Moment]	Y	isotropicQuadMoment	D	N	N		a.u.
		quadElecContrib	AD	N	N	Electronic contribution. Order: XX, YY, ZZ, XY, XZ, YZ
		quadNucContrib	AD	N	N	Nuclear contribution. Order: XX, YY, ZZ, XY, XZ, YZ
		quadTotal	AD	N	N	Total. Order: XX, YY, ZZ, XY, XZ, YZ
		quadDiagonalized	AD	N	N	The diagonalized tensor	a.u.
		doAtomicQuad	B	N	N
		atomicQuad	AD	Y	N	Atomic quadrupoles (NAtoms * XX, YY, ZZ, XY, XZ, YZ)
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
CIS_A_Tensor [A_Tensor]	Y	numOfNucs	I	N	N	Number of active nuclei
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elem	I	N	Y	Atomic number of the nuclei
		Isotope	D	N	Y	Atomic mass
		I	D	N	Y	Spin of the nuclei
		PFAC	D	N	Y	Prefactor PFAC=gegNbe*bN (in MHz)
		ARaw	AD	N	Y	Raw tensor
		AEigenvalues	AD	N	Y	Eigenvalues
		orientation	AD	N	Y	Eigenvectors
		AIso	D	N	Y
CIS_Chemical_Shift [Chemical_Shift]	Y	numOfNucs	I	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elems	I	N	Y	Atomic number of the nuclei
		SDSO	AD	N	Y	Diamagnetic contribution
		SPSO	AD	N	Y	Paramagnetic contribution
		STot	AD	N	Y	Total tensor
		orientation	AD	N	Y	Eigenvectors
		sTotEigen	AD	N	Y	Eigenvalues
		siso	D	N	Y
		saniso	D	N	Y
CIS_D_Tensor [D_Tensor]	Y	d_raw	AD	N	N
		d_eigenvalues	AD	N	N
		d_eigenvectors	AD	N	N
		D	D	N	N
		E	D	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
CIS_G_Tensor [G_Tensor]	Y	g_matrix	AD	N	N
		g_elec	D	N	N	The free electron g-value contribution
		g_RMC	D	N	N	The reduced mass correction
		g_DSO	AD	N	N
		g_PSO	AD	N	N
		g_Tot	AD	N	N
		g_iso	D	N	N
		Delta_g	AD	N	N
		Delta_g_iso	D	N	N
		orientation	AD	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
CIS_Spin_Spin_Coupling [Spin_Spin_Coupling]	Y	numOfNucPairs	I	N	N	Number of nuclei pairs to calculate
		numOfNucPairsDSO	I	N	N	number of nuclear pairs to calculate DSO
		numOfNucPairsPSO	I	N	N	number of nuclear pairs to calculate PSO
		numOfNucPairsFC	I	N	N	number of nuclear pairs to calculate FC
		numOfNucPairsSD	I	N	N	number of nuclear pairs to calculate SD
		numOfNucPairsSD_FC	I	N	N	number of nuclear pairs to calculate SD/FC
		pairsInfo	AI	N	N	Pairs Info: Col1->Index of A. Col2->Atom. Num. of A. Col3->Index of B. Col4->Atom. Num. of B.
		pairsDistances	AD	N	N	The distances of each pair
		pairsTotalSSCIso	AD	N	N	The Spin-Spin coupling constant for each pair
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
CIS_Absorption_Spectrum [Absorption_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
CIS_ECD_Spectrum [ECD_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
DBOC_Energy	N	DBOC_Energy	D	N	N
DFT_Energy	N	nAlphaEl	I	N	N
		nBetaEl	I	N	N
		nTotalEl	I	N	N
		finalEn	D	N	N	No Van der Waals correction
		eExchange	D	N	N
		eCorr	D	N	N
		eXC	D	N	N
		eCNL	D	N	N
		eEmbed	D	Y	N
BROKEN_SYMMETRY	N	enHighSpin	D	N	N	The High Spin Energy
		enBrokenSym	D	N	N	The Broken Symmetry Energy
		SHighSpin	D	N	N	The High Spin Spin
		S2HighSpin	D	N	N	The Expectation value of S**2 for the High Spin case
		S2BrokenSym	D	N	N	The Expectation value of S**2 for the Broken symmetry case
Dipole_Moment	Y	dipoleMagnitude	D	N	N		a.u.
		dipoleElecContrib	AD	N	N	Electronic contribution
		dipoleNucContrib	AD	N	N	Nuclear contribution
		dipoleTotal	AD	N	N	Total
		doAtomicDipole	B	N	N
		atomicDipole	AD	Y	N	Atomic dipoles (NAtoms * X,Y,Z)
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
EFG_Tensor	Y	numOfNucs	I	N	N	Number of active nuclei
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elems	I	N	Y	Atomic number of the nuclei
		Isotope	D	N	Y	Atomic mass
		I	D	N	Y	Spin of the nuclei
		QFAC	D	N	Y	Prefactor
		V	AD	N	Y	Raw tensor
		VEigenvalues	AD	N	Y	Eigenvalues
		orientation	AD	N	Y	Eigenvectors
		VIso	D	N	Y
Quadrupole_Moment	Y	isotropicQuadMoment	D	N	N		a.u.
		quadElecContrib	AD	N	N	Electronic contribution. Order: XX, YY, ZZ, XY, XZ, YZ
		quadNucContrib	AD	N	N	Nuclear contribution. Order: XX, YY, ZZ, XY, XZ, YZ
		quadTotal	AD	N	N	Total. Order: XX, YY, ZZ, XY, XZ, YZ
		quadDiagonalized	AD	N	N	The diagonalized tensor	a.u.
		doAtomicQuad	B	N	N
		atomicQuad	AD	Y	N	Atomic quadrupoles (NAtoms * XX, YY, ZZ, XY, XZ, YZ)
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
Polarizability	Y	isotropicPolar	D	N	N
		rawCartesian	AD	N	N		a.u
		diagonalizedTensor	AD	N	N
		orientation	AD	N	N
		doAtomicPolar	B	N	N
		atomicPolarIso	AD	Y	N	Atomic istotropic polarizabilities
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
Hyperpolarizability	Y	rawCartesian	AD	N	N		a.u
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
Excited_States_Dynamics	N	fluorRateConstant	D	N	N
Energy_Extrapolation	N	doEp1	B	N	N	Extrapolation using only one method
		doEp2	B	N	N	Extrapolation using two different methods (same small basis Set)
		doEp3	B	N	N	Extrapolation using two different methods (use three basis Sets for the cheap method)
		doGradients	B	N	N	Extrapolate energy gradients
		scfEnergies	AD	N	N
		scfCBS	D	N	N
		scfGradients	AD	Y	N	The SCF Gradients
		corrEnergies	AD	N	N
		corrCBS	D	N	N
		ccsdtEnergyX	D	Y	N
		totalCBS	D	N	N
		cardinalNumbers	AI	N	N
		alphas	AD	N	N
		betas	AD	N	N
		numOfEnergies	I	N	N	How many energies we are going to use (e.g. two-point scheme).
		basisName	S	N	Y
gCP_Energy	N	gCP_Energy	D	N	N
Hessian	N	HESSIAN	AD	N	N	The Hessian
		MODES	AD	N	N	The modes of vibrations
ICE_Dipole_Moment [Dipole_Moment]	Y	dipoleMagnitude	D	N	N		a.u.
		dipoleElecContrib	AD	N	N	Electronic contribution
		dipoleNucContrib	AD	N	N	Nuclear contribution
		dipoleTotal	AD	N	N	Total
		doAtomicDipole	B	N	N
		atomicDipole	AD	Y	N	Atomic dipoles (NAtoms * X,Y,Z)
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
ICE_EFG_Tensor [EFG_Tensor]	Y	numOfNucs	I	N	N	Number of active nuclei
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elems	I	N	Y	Atomic number of the nuclei
		Isotope	D	N	Y	Atomic mass
		I	D	N	Y	Spin of the nuclei
		QFAC	D	N	Y	Prefactor
		V	AD	N	Y	Raw tensor
		VEigenvalues	AD	N	Y	Eigenvalues
		orientation	AD	N	Y	Eigenvectors
		VIso	D	N	Y
ICE_Polarizability [Polarizability]	Y	isotropicPolar	D	N	N
		rawCartesian	AD	N	N		a.u
		diagonalizedTensor	AD	N	N
		orientation	AD	N	N
		doAtomicPolar	B	N	N
		atomicPolarIso	AD	Y	N	Atomic istotropic polarizabilities
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
ICE_Quadrupole_Moment [Quadrupole_Moment]	Y	isotropicQuadMoment	D	N	N		a.u.
		quadElecContrib	AD	N	N	Electronic contribution. Order: XX, YY, ZZ, XY, XZ, YZ
		quadNucContrib	AD	N	N	Nuclear contribution. Order: XX, YY, ZZ, XY, XZ, YZ
		quadTotal	AD	N	N	Total. Order: XX, YY, ZZ, XY, XZ, YZ
		quadDiagonalized	AD	N	N	The diagonalized tensor	a.u.
		doAtomicQuad	B	N	N
		atomicQuad	AD	Y	N	Atomic quadrupoles (NAtoms * XX, YY, ZZ, XY, XZ, YZ)
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
ICE_A_Tensor [A_Tensor]	Y	numOfNucs	I	N	N	Number of active nuclei
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elem	I	N	Y	Atomic number of the nuclei
		Isotope	D	N	Y	Atomic mass
		I	D	N	Y	Spin of the nuclei
		PFAC	D	N	Y	Prefactor PFAC=gegNbe*bN (in MHz)
		ARaw	AD	N	Y	Raw tensor
		AEigenvalues	AD	N	Y	Eigenvalues
		orientation	AD	N	Y	Eigenvectors
		AIso	D	N	Y
ICE_Chemical_Shift [Chemical_Shift]	Y	numOfNucs	I	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elems	I	N	Y	Atomic number of the nuclei
		SDSO	AD	N	Y	Diamagnetic contribution
		SPSO	AD	N	Y	Paramagnetic contribution
		STot	AD	N	Y	Total tensor
		orientation	AD	N	Y	Eigenvectors
		sTotEigen	AD	N	Y	Eigenvalues
		siso	D	N	Y
		saniso	D	N	Y
ICE_D_Tensor [D_Tensor]	Y	d_raw	AD	N	N
		d_eigenvalues	AD	N	N
		d_eigenvectors	AD	N	N
		D	D	N	N
		E	D	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
ICE_G_Tensor [G_Tensor]	Y	g_matrix	AD	N	N
		g_elec	D	N	N	The free electron g-value contribution
		g_RMC	D	N	N	The reduced mass correction
		g_DSO	AD	N	N
		g_PSO	AD	N	N
		g_Tot	AD	N	N
		g_iso	D	N	N
		Delta_g	AD	N	N
		Delta_g_iso	D	N	N
		orientation	AD	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
ICE_Spin_Spin_Coupling [Spin_Spin_Coupling]	Y	numOfNucPairs	I	N	N	Number of nuclei pairs to calculate
		numOfNucPairsDSO	I	N	N	number of nuclear pairs to calculate DSO
		numOfNucPairsPSO	I	N	N	number of nuclear pairs to calculate PSO
		numOfNucPairsFC	I	N	N	number of nuclear pairs to calculate FC
		numOfNucPairsSD	I	N	N	number of nuclear pairs to calculate SD
		numOfNucPairsSD_FC	I	N	N	number of nuclear pairs to calculate SD/FC
		pairsInfo	AI	N	N	Pairs Info: Col1->Index of A. Col2->Atom. Num. of A. Col3->Index of B. Col4->Atom. Num. of B.
		pairsDistances	AD	N	N	The distances of each pair
		pairsTotalSSCIso	AD	N	N	The Spin-Spin coupling constant for each pair
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
ICE_Absorption_Spectrum [Absorption_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
ICE_ECD_Spectrum [ECD_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
Calculation_Info	N	Mult	I	N	N
		Charge	I	N	N
		NumOfAtoms	I	N	N
		NumOfElectrons	I	N	N
		NumOfBasisFuncts	I	N	N
		NumOfAuxCBasisFuncts	I	N	N
		NumOfAuxJBasisFuncts	I	N	N
		NumOfAuxJKBasisFuncts	I	N	N
		NumOfCABSBasisFuncts	I	N	N
Single_Point_Data	N	FinalEnergy	D	N	N	Final single point energy
		Converged	B	N	N
LFT_Absorption_Spectrum [Absorption_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
LFT_ECD_Spectrum [ECD_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
A_Tensor	Y	numOfNucs	I	N	N	Number of active nuclei
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elem	I	N	Y	Atomic number of the nuclei
		Isotope	D	N	Y	Atomic mass
		I	D	N	Y	Spin of the nuclei
		PFAC	D	N	Y	Prefactor PFAC=gegNbe*bN (in MHz)
		ARaw	AD	N	Y	Raw tensor
		AEigenvalues	AD	N	Y	Eigenvalues
		orientation	AD	N	Y	Eigenvectors
		AIso	D	N	Y
Chemical_Shift	Y	numOfNucs	I	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elems	I	N	Y	Atomic number of the nuclei
		SDSO	AD	N	Y	Diamagnetic contribution
		SPSO	AD	N	Y	Paramagnetic contribution
		STot	AD	N	Y	Total tensor
		orientation	AD	N	Y	Eigenvectors
		sTotEigen	AD	N	Y	Eigenvalues
		siso	D	N	Y
		saniso	D	N	Y
D_Tensor	Y	d_raw	AD	N	N
		d_eigenvalues	AD	N	N
		d_eigenvectors	AD	N	N
		D	D	N	N
		E	D	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
G_Tensor	Y	g_matrix	AD	N	N
		g_elec	D	N	N	The free electron g-value contribution
		g_RMC	D	N	N	The reduced mass correction
		g_DSO	AD	N	N
		g_PSO	AD	N	N
		g_Tot	AD	N	N
		g_iso	D	N	N
		Delta_g	AD	N	N
		Delta_g_iso	D	N	N
		orientation	AD	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
Spin_Spin_Coupling	Y	numOfNucPairs	I	N	N	Number of nuclei pairs to calculate
		numOfNucPairsDSO	I	N	N	number of nuclear pairs to calculate DSO
		numOfNucPairsPSO	I	N	N	number of nuclear pairs to calculate PSO
		numOfNucPairsFC	I	N	N	number of nuclear pairs to calculate FC
		numOfNucPairsSD	I	N	N	number of nuclear pairs to calculate SD
		numOfNucPairsSD_FC	I	N	N	number of nuclear pairs to calculate SD/FC
		pairsInfo	AI	N	N	Pairs Info: Col1->Index of A. Col2->Atom. Num. of A. Col3->Index of B. Col4->Atom. Num. of B.
		pairsDistances	AD	N	N	The distances of each pair
		pairsTotalSSCIso	AD	N	N	The Spin-Spin coupling constant for each pair
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
MCRPA_Dipole_Moment [Dipole_Moment]	Y	dipoleMagnitude	D	N	N		a.u.
		dipoleElecContrib	AD	N	N	Electronic contribution
		dipoleNucContrib	AD	N	N	Nuclear contribution
		dipoleTotal	AD	N	N	Total
		doAtomicDipole	B	N	N
		atomicDipole	AD	Y	N	Atomic dipoles (NAtoms * X,Y,Z)
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
MCRPA_EFG_Tensor [EFG_Tensor]	Y	numOfNucs	I	N	N	Number of active nuclei
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elems	I	N	Y	Atomic number of the nuclei
		Isotope	D	N	Y	Atomic mass
		I	D	N	Y	Spin of the nuclei
		QFAC	D	N	Y	Prefactor
		V	AD	N	Y	Raw tensor
		VEigenvalues	AD	N	Y	Eigenvalues
		orientation	AD	N	Y	Eigenvectors
		VIso	D	N	Y
MCRPA_Polarizability [Polarizability]	Y	isotropicPolar	D	N	N
		rawCartesian	AD	N	N		a.u
		diagonalizedTensor	AD	N	N
		orientation	AD	N	N
		doAtomicPolar	B	N	N
		atomicPolarIso	AD	Y	N	Atomic istotropic polarizabilities
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
MCRPA_Quadrupole_Moment [Quadrupole_Moment]	Y	isotropicQuadMoment	D	N	N		a.u.
		quadElecContrib	AD	N	N	Electronic contribution. Order: XX, YY, ZZ, XY, XZ, YZ
		quadNucContrib	AD	N	N	Nuclear contribution. Order: XX, YY, ZZ, XY, XZ, YZ
		quadTotal	AD	N	N	Total. Order: XX, YY, ZZ, XY, XZ, YZ
		quadDiagonalized	AD	N	N	The diagonalized tensor	a.u.
		doAtomicQuad	B	N	N
		atomicQuad	AD	Y	N	Atomic quadrupoles (NAtoms * XX, YY, ZZ, XY, XZ, YZ)
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
MCRPA_A_Tensor [A_Tensor]	Y	numOfNucs	I	N	N	Number of active nuclei
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elem	I	N	Y	Atomic number of the nuclei
		Isotope	D	N	Y	Atomic mass
		I	D	N	Y	Spin of the nuclei
		PFAC	D	N	Y	Prefactor PFAC=gegNbe*bN (in MHz)
		ARaw	AD	N	Y	Raw tensor
		AEigenvalues	AD	N	Y	Eigenvalues
		orientation	AD	N	Y	Eigenvectors
		AIso	D	N	Y
MCRPA_Chemical_Shift [Chemical_Shift]	Y	numOfNucs	I	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elems	I	N	Y	Atomic number of the nuclei
		SDSO	AD	N	Y	Diamagnetic contribution
		SPSO	AD	N	Y	Paramagnetic contribution
		STot	AD	N	Y	Total tensor
		orientation	AD	N	Y	Eigenvectors
		sTotEigen	AD	N	Y	Eigenvalues
		siso	D	N	Y
		saniso	D	N	Y
MCRPA_D_Tensor [D_Tensor]	Y	d_raw	AD	N	N
		d_eigenvalues	AD	N	N
		d_eigenvectors	AD	N	N
		D	D	N	N
		E	D	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
MCRPA_G_Tensor [G_Tensor]	Y	g_matrix	AD	N	N
		g_elec	D	N	N	The free electron g-value contribution
		g_RMC	D	N	N	The reduced mass correction
		g_DSO	AD	N	N
		g_PSO	AD	N	N
		g_Tot	AD	N	N
		g_iso	D	N	N
		Delta_g	AD	N	N
		Delta_g_iso	D	N	N
		orientation	AD	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
MCRPA_Spin_Spin_Coupling [Spin_Spin_Coupling]	Y	numOfNucPairs	I	N	N	Number of nuclei pairs to calculate
		numOfNucPairsDSO	I	N	N	number of nuclear pairs to calculate DSO
		numOfNucPairsPSO	I	N	N	number of nuclear pairs to calculate PSO
		numOfNucPairsFC	I	N	N	number of nuclear pairs to calculate FC
		numOfNucPairsSD	I	N	N	number of nuclear pairs to calculate SD
		numOfNucPairsSD_FC	I	N	N	number of nuclear pairs to calculate SD/FC
		pairsInfo	AI	N	N	Pairs Info: Col1->Index of A. Col2->Atom. Num. of A. Col3->Index of B. Col4->Atom. Num. of B.
		pairsDistances	AD	N	N	The distances of each pair
		pairsTotalSSCIso	AD	N	N	The Spin-Spin coupling constant for each pair
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
MCRPA_Absorption_Spectrum [Absorption_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
MCRPA_ECD_Spectrum [ECD_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
MDCI_Energies [Energy]	Y	numOfEl	I	N	N
		numOfCorrEl	I	N	N
		numOfAlphaCorrEl	I	N	N
		numOfBetaCorrEl	I	N	N
		refEnergy	AD	N	N	Reference Energy
		corrEnergy	AD	N	N	Total Correlation Energy
		aaCorrEn	AD	N	N	Alpha-Alpha Pairs Correlation Energy (No (T))
		bbCorrEn	AD	N	N	Beta-Beta Pairs Correlation Energy (No (T))
		abCorrEn	AD	N	N	Alpha-Beta Pairs Correlation Energy (No (T))
		CorrDS	AD	Y	N	Singlet pairs energy of double amplitudes (No (T))
		CorrDT	AD	Y	N	Triplet pairs energy of double amplitudes (No (T))
		CorrSS	AD	Y	N	Singlet pairs energy of quadratic single amplitudes (No (T))
		CorrST	AD	Y	N	Triplet pairs energy of quadratic single amplitudes (No (T))
		triplesEnergy	AD	N	N	Triples Correction Energy
		Method	S	N	N
		totalEnergy	AD	N	N	Total energy of each state
		Mult	AI	Y	N	Multiplicity of each state
		Irrep	AI	Y	N	Irreducible representation of each state
		RelCorr	S	Y	N	Relativistic correction (SOC and/or SSC)
		NBlocks	I	Y	N	Number of multiplicity blocks
		NRoots	AI	Y	N	Number of roots in each block
		NTotalRoots	I	Y	N	Total number of roots
		Block	AI	Y	N	Block index of each state
		Root	AI	Y	N	Root index within the block
		FollowIRoot	I	Y	N	Index of the followed root
		AvgMult	AD	Y	N	Average multiplicity of each SO-/SS-coupled state
MDCI_Nuc_Gradient [Nuclear_Gradient]	Y	NAtoms	I	N	N
		gradNorm	D	N	N
		grad	AD	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
MDCI_Dipole_Moment [Dipole_Moment]	Y	dipoleMagnitude	D	N	N		a.u.
		dipoleElecContrib	AD	N	N	Electronic contribution
		dipoleNucContrib	AD	N	N	Nuclear contribution
		dipoleTotal	AD	N	N	Total
		doAtomicDipole	B	N	N
		atomicDipole	AD	Y	N	Atomic dipoles (NAtoms * X,Y,Z)
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
MDCI_EFG_Tensor [EFG_Tensor]	Y	numOfNucs	I	N	N	Number of active nuclei
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elems	I	N	Y	Atomic number of the nuclei
		Isotope	D	N	Y	Atomic mass
		I	D	N	Y	Spin of the nuclei
		QFAC	D	N	Y	Prefactor
		V	AD	N	Y	Raw tensor
		VEigenvalues	AD	N	Y	Eigenvalues
		orientation	AD	N	Y	Eigenvectors
		VIso	D	N	Y
MDCI_Polarizability [Polarizability]	Y	isotropicPolar	D	N	N
		rawCartesian	AD	N	N		a.u
		diagonalizedTensor	AD	N	N
		orientation	AD	N	N
		doAtomicPolar	B	N	N
		atomicPolarIso	AD	Y	N	Atomic istotropic polarizabilities
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
MDCI_Quadrupole_Moment [Quadrupole_Moment]	Y	isotropicQuadMoment	D	N	N		a.u.
		quadElecContrib	AD	N	N	Electronic contribution. Order: XX, YY, ZZ, XY, XZ, YZ
		quadNucContrib	AD	N	N	Nuclear contribution. Order: XX, YY, ZZ, XY, XZ, YZ
		quadTotal	AD	N	N	Total. Order: XX, YY, ZZ, XY, XZ, YZ
		quadDiagonalized	AD	N	N	The diagonalized tensor	a.u.
		doAtomicQuad	B	N	N
		atomicQuad	AD	Y	N	Atomic quadrupoles (NAtoms * XX, YY, ZZ, XY, XZ, YZ)
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
MDCI_A_Tensor [A_Tensor]	Y	numOfNucs	I	N	N	Number of active nuclei
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elem	I	N	Y	Atomic number of the nuclei
		Isotope	D	N	Y	Atomic mass
		I	D	N	Y	Spin of the nuclei
		PFAC	D	N	Y	Prefactor PFAC=gegNbe*bN (in MHz)
		ARaw	AD	N	Y	Raw tensor
		AEigenvalues	AD	N	Y	Eigenvalues
		orientation	AD	N	Y	Eigenvectors
		AIso	D	N	Y
MDCI_Chemical_Shift [Chemical_Shift]	Y	numOfNucs	I	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elems	I	N	Y	Atomic number of the nuclei
		SDSO	AD	N	Y	Diamagnetic contribution
		SPSO	AD	N	Y	Paramagnetic contribution
		STot	AD	N	Y	Total tensor
		orientation	AD	N	Y	Eigenvectors
		sTotEigen	AD	N	Y	Eigenvalues
		siso	D	N	Y
		saniso	D	N	Y
MDCI_D_Tensor [D_Tensor]	Y	d_raw	AD	N	N
		d_eigenvalues	AD	N	N
		d_eigenvectors	AD	N	N
		D	D	N	N
		E	D	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
MDCI_G_Tensor [G_Tensor]	Y	g_matrix	AD	N	N
		g_elec	D	N	N	The free electron g-value contribution
		g_RMC	D	N	N	The reduced mass correction
		g_DSO	AD	N	N
		g_PSO	AD	N	N
		g_Tot	AD	N	N
		g_iso	D	N	N
		Delta_g	AD	N	N
		Delta_g_iso	D	N	N
		orientation	AD	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
MDCI_Spin_Spin_Coupling [Spin_Spin_Coupling]	Y	numOfNucPairs	I	N	N	Number of nuclei pairs to calculate
		numOfNucPairsDSO	I	N	N	number of nuclear pairs to calculate DSO
		numOfNucPairsPSO	I	N	N	number of nuclear pairs to calculate PSO
		numOfNucPairsFC	I	N	N	number of nuclear pairs to calculate FC
		numOfNucPairsSD	I	N	N	number of nuclear pairs to calculate SD
		numOfNucPairsSD_FC	I	N	N	number of nuclear pairs to calculate SD/FC
		pairsInfo	AI	N	N	Pairs Info: Col1->Index of A. Col2->Atom. Num. of A. Col3->Index of B. Col4->Atom. Num. of B.
		pairsDistances	AD	N	N	The distances of each pair
		pairsTotalSSCIso	AD	N	N	The Spin-Spin coupling constant for each pair
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
MDCI_Absorption_Spectrum [Absorption_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
MDCI_ECD_Spectrum [ECD_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
MP2_Energies [Energy]	Y	refEnergy	AD	N	N	Reference energy for each state
		corrEnergy	AD	N	N	MP2 correlation energy for each state
		Method	S	N	N
		totalEnergy	AD	N	N	Total energy of each state
		Mult	AI	Y	N	Multiplicity of each state
		Irrep	AI	Y	N	Irreducible representation of each state
		RelCorr	S	Y	N	Relativistic correction (SOC and/or SSC)
		NBlocks	I	Y	N	Number of multiplicity blocks
		NRoots	AI	Y	N	Number of roots in each block
		NTotalRoots	I	Y	N	Total number of roots
		Block	AI	Y	N	Block index of each state
		Root	AI	Y	N	Root index within the block
		FollowIRoot	I	Y	N	Index of the followed root
		AvgMult	AD	Y	N	Average multiplicity of each SO-/SS-coupled state
MP2_Nuc_Gradient [Nuclear_Gradient]	Y	NAtoms	I	N	N
		gradNorm	D	N	N
		grad	AD	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
MP2_Dipole_Moment [Dipole_Moment]	Y	dipoleMagnitude	D	N	N		a.u.
		dipoleElecContrib	AD	N	N	Electronic contribution
		dipoleNucContrib	AD	N	N	Nuclear contribution
		dipoleTotal	AD	N	N	Total
		doAtomicDipole	B	N	N
		atomicDipole	AD	Y	N	Atomic dipoles (NAtoms * X,Y,Z)
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
MP2_EFG_Tensor [EFG_Tensor]	Y	numOfNucs	I	N	N	Number of active nuclei
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elems	I	N	Y	Atomic number of the nuclei
		Isotope	D	N	Y	Atomic mass
		I	D	N	Y	Spin of the nuclei
		QFAC	D	N	Y	Prefactor
		V	AD	N	Y	Raw tensor
		VEigenvalues	AD	N	Y	Eigenvalues
		orientation	AD	N	Y	Eigenvectors
		VIso	D	N	Y
MP2_Polarizability [Polarizability]	Y	isotropicPolar	D	N	N
		rawCartesian	AD	N	N		a.u
		diagonalizedTensor	AD	N	N
		orientation	AD	N	N
		doAtomicPolar	B	N	N
		atomicPolarIso	AD	Y	N	Atomic istotropic polarizabilities
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
MP2_Quadrupole_Moment [Quadrupole_Moment]	Y	isotropicQuadMoment	D	N	N		a.u.
		quadElecContrib	AD	N	N	Electronic contribution. Order: XX, YY, ZZ, XY, XZ, YZ
		quadNucContrib	AD	N	N	Nuclear contribution. Order: XX, YY, ZZ, XY, XZ, YZ
		quadTotal	AD	N	N	Total. Order: XX, YY, ZZ, XY, XZ, YZ
		quadDiagonalized	AD	N	N	The diagonalized tensor	a.u.
		doAtomicQuad	B	N	N
		atomicQuad	AD	Y	N	Atomic quadrupoles (NAtoms * XX, YY, ZZ, XY, XZ, YZ)
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
MP2_A_Tensor [A_Tensor]	Y	numOfNucs	I	N	N	Number of active nuclei
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elem	I	N	Y	Atomic number of the nuclei
		Isotope	D	N	Y	Atomic mass
		I	D	N	Y	Spin of the nuclei
		PFAC	D	N	Y	Prefactor PFAC=gegNbe*bN (in MHz)
		ARaw	AD	N	Y	Raw tensor
		AEigenvalues	AD	N	Y	Eigenvalues
		orientation	AD	N	Y	Eigenvectors
		AIso	D	N	Y
MP2_Chemical_Shift [Chemical_Shift]	Y	numOfNucs	I	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elems	I	N	Y	Atomic number of the nuclei
		SDSO	AD	N	Y	Diamagnetic contribution
		SPSO	AD	N	Y	Paramagnetic contribution
		STot	AD	N	Y	Total tensor
		orientation	AD	N	Y	Eigenvectors
		sTotEigen	AD	N	Y	Eigenvalues
		siso	D	N	Y
		saniso	D	N	Y
MP2_D_Tensor [D_Tensor]	Y	d_raw	AD	N	N
		d_eigenvalues	AD	N	N
		d_eigenvectors	AD	N	N
		D	D	N	N
		E	D	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
MP2_G_Tensor [G_Tensor]	Y	g_matrix	AD	N	N
		g_elec	D	N	N	The free electron g-value contribution
		g_RMC	D	N	N	The reduced mass correction
		g_DSO	AD	N	N
		g_PSO	AD	N	N
		g_Tot	AD	N	N
		g_iso	D	N	N
		Delta_g	AD	N	N
		Delta_g_iso	D	N	N
		orientation	AD	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
MP2_Spin_Spin_Coupling [Spin_Spin_Coupling]	Y	numOfNucPairs	I	N	N	Number of nuclei pairs to calculate
		numOfNucPairsDSO	I	N	N	number of nuclear pairs to calculate DSO
		numOfNucPairsPSO	I	N	N	number of nuclear pairs to calculate PSO
		numOfNucPairsFC	I	N	N	number of nuclear pairs to calculate FC
		numOfNucPairsSD	I	N	N	number of nuclear pairs to calculate SD
		numOfNucPairsSD_FC	I	N	N	number of nuclear pairs to calculate SD/FC
		pairsInfo	AI	N	N	Pairs Info: Col1->Index of A. Col2->Atom. Num. of A. Col3->Index of B. Col4->Atom. Num. of B.
		pairsDistances	AD	N	N	The distances of each pair
		pairsTotalSSCIso	AD	N	N	The Spin-Spin coupling constant for each pair
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
MP2_Absorption_Spectrum [Absorption_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
MP2_ECD_Spectrum [ECD_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
MRCI_Dipole_Moment [Dipole_Moment]	Y	dipoleMagnitude	D	N	N		a.u.
		dipoleElecContrib	AD	N	N	Electronic contribution
		dipoleNucContrib	AD	N	N	Nuclear contribution
		dipoleTotal	AD	N	N	Total
		doAtomicDipole	B	N	N
		atomicDipole	AD	Y	N	Atomic dipoles (NAtoms * X,Y,Z)
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
MRCI_EFG_Tensor [EFG_Tensor]	Y	numOfNucs	I	N	N	Number of active nuclei
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elems	I	N	Y	Atomic number of the nuclei
		Isotope	D	N	Y	Atomic mass
		I	D	N	Y	Spin of the nuclei
		QFAC	D	N	Y	Prefactor
		V	AD	N	Y	Raw tensor
		VEigenvalues	AD	N	Y	Eigenvalues
		orientation	AD	N	Y	Eigenvectors
		VIso	D	N	Y
MRCI_Polarizability [Polarizability]	Y	isotropicPolar	D	N	N
		rawCartesian	AD	N	N		a.u
		diagonalizedTensor	AD	N	N
		orientation	AD	N	N
		doAtomicPolar	B	N	N
		atomicPolarIso	AD	Y	N	Atomic istotropic polarizabilities
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
MRCI_Quadrupole_Moment [Quadrupole_Moment]	Y	isotropicQuadMoment	D	N	N		a.u.
		quadElecContrib	AD	N	N	Electronic contribution. Order: XX, YY, ZZ, XY, XZ, YZ
		quadNucContrib	AD	N	N	Nuclear contribution. Order: XX, YY, ZZ, XY, XZ, YZ
		quadTotal	AD	N	N	Total. Order: XX, YY, ZZ, XY, XZ, YZ
		quadDiagonalized	AD	N	N	The diagonalized tensor	a.u.
		doAtomicQuad	B	N	N
		atomicQuad	AD	Y	N	Atomic quadrupoles (NAtoms * XX, YY, ZZ, XY, XZ, YZ)
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
MRCI_A_Tensor [A_Tensor]	Y	numOfNucs	I	N	N	Number of active nuclei
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elem	I	N	Y	Atomic number of the nuclei
		Isotope	D	N	Y	Atomic mass
		I	D	N	Y	Spin of the nuclei
		PFAC	D	N	Y	Prefactor PFAC=gegNbe*bN (in MHz)
		ARaw	AD	N	Y	Raw tensor
		AEigenvalues	AD	N	Y	Eigenvalues
		orientation	AD	N	Y	Eigenvectors
		AIso	D	N	Y
MRCI_Chemical_Shift [Chemical_Shift]	Y	numOfNucs	I	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elems	I	N	Y	Atomic number of the nuclei
		SDSO	AD	N	Y	Diamagnetic contribution
		SPSO	AD	N	Y	Paramagnetic contribution
		STot	AD	N	Y	Total tensor
		orientation	AD	N	Y	Eigenvectors
		sTotEigen	AD	N	Y	Eigenvalues
		siso	D	N	Y
		saniso	D	N	Y
MRCI_D_Tensor [D_Tensor]	Y	d_raw	AD	N	N
		d_eigenvalues	AD	N	N
		d_eigenvectors	AD	N	N
		D	D	N	N
		E	D	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
MRCI_G_Tensor [G_Tensor]	Y	g_matrix	AD	N	N
		g_elec	D	N	N	The free electron g-value contribution
		g_RMC	D	N	N	The reduced mass correction
		g_DSO	AD	N	N
		g_PSO	AD	N	N
		g_Tot	AD	N	N
		g_iso	D	N	N
		Delta_g	AD	N	N
		Delta_g_iso	D	N	N
		orientation	AD	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
MRCI_Spin_Spin_Coupling [Spin_Spin_Coupling]	Y	numOfNucPairs	I	N	N	Number of nuclei pairs to calculate
		numOfNucPairsDSO	I	N	N	number of nuclear pairs to calculate DSO
		numOfNucPairsPSO	I	N	N	number of nuclear pairs to calculate PSO
		numOfNucPairsFC	I	N	N	number of nuclear pairs to calculate FC
		numOfNucPairsSD	I	N	N	number of nuclear pairs to calculate SD
		numOfNucPairsSD_FC	I	N	N	number of nuclear pairs to calculate SD/FC
		pairsInfo	AI	N	N	Pairs Info: Col1->Index of A. Col2->Atom. Num. of A. Col3->Index of B. Col4->Atom. Num. of B.
		pairsDistances	AD	N	N	The distances of each pair
		pairsTotalSSCIso	AD	N	N	The Spin-Spin coupling constant for each pair
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
D_Tensor_MRCI_2ndOrder [D_Tensor]	Y	d_raw	AD	N	N
		d_eigenvalues	AD	N	N
		d_eigenvectors	AD	N	N
		D	D	N	N
		E	D	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
D_Tensor_MRCI_2ndOrder_ES [D_Tensor]	Y	d_raw	AD	N	N
		d_eigenvalues	AD	N	N
		d_eigenvectors	AD	N	N
		D	D	N	N
		E	D	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
D_Tensor_MRCI_Heff [D_Tensor]	Y	d_raw	AD	N	N
		d_eigenvalues	AD	N	N
		d_eigenvectors	AD	N	N
		D	D	N	N
		E	D	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
D_Tensor_MRCI_Heff_ES [D_Tensor]	Y	d_raw	AD	N	N
		d_eigenvalues	AD	N	N
		d_eigenvectors	AD	N	N
		D	D	N	N
		E	D	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
MRCI_Absorption_Spectrum [Absorption_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
MRCI_ECD_Spectrum [ECD_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
Nuclear_Gradient	Y	NAtoms	I	N	N
		gradNorm	D	N	N
		grad	AD	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
CHELPG_Population_Analysis	Y	NAtoms	I	N	N
		ATNO	AI	N	N
		AtomicCharges	AD	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
Hirshfeld_Population_Analysis	Y	NAtoms	I	N	N
		ATNO	AI	N	N
		DENSA	D	N	N	Total integrated alpha density
		DENSB	D	N	N	Total integrated beta density
		AtomicCharges	AD	N	N
		Spin	AD	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
Loewdin_Population_Analysis	Y	NAtoms	I	N	N
		ATNO	AI	N	N
		AtomicCharges	AD	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
Mayer_Population_Analysis	Y	NAtoms	I	N	N	Total number of atoms
		NBondOrdersPrint	I	N	N	The number of bond orders larger than threshold
		bondThresh	D	N	N	The threshold for printing
		components	AI	Y	N	The indices and atomic numbers of the bonding atoms
		BondOrders	AD	Y	N	The bond orders
		ATNO	AI	N	N	Atomic number of the elements
		NA	AD	N	N	Mulliken gross atomic population
		ZA	AD	N	N	Total nuclear charge
		QA	AD	N	N	Mulliken gross atomic charge
		VA	AD	N	N	Mayer’s total valence
		BVA	AD	N	N	Mayer’s bonded valence
		FA	AD	N	N	Mayer’s free valence
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
MBIS_Population_Analysis	Y	NAtoms	I	N	N
		ATNO	AI	N	N
		Thresh	D	N	N
		Niter	I	N	N
		LargePrint	B	N	N
		DENSA	D	N	N	Total integrated alpha density
		DENSB	D	N	N	Total integrated beta density
		AtomicCharges	AD	N	N
		Spin	AD	N	N
		NPOPVAL	AD	N	N
		SIGMAVAL	AD	N	N
		AtomicDipole	AD	Y	N
		AtomicQuadrupole	AD	Y	N
		AtomicOctupole	AD	Y	N
		ThirdRadialMoment	AD	Y	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
Mulliken_Population_Analysis	Y	NAtoms	I	N	N
		ATNO	AI	N	N
		AtomicCharges	AD	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
RASCI_Nuc_Gradient [Nuclear_Gradient]	Y	NAtoms	I	N	N
		gradNorm	D	N	N
		grad	AD	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
RASCI_Dipole_Moment [Dipole_Moment]	Y	dipoleMagnitude	D	N	N		a.u.
		dipoleElecContrib	AD	N	N	Electronic contribution
		dipoleNucContrib	AD	N	N	Nuclear contribution
		dipoleTotal	AD	N	N	Total
		doAtomicDipole	B	N	N
		atomicDipole	AD	Y	N	Atomic dipoles (NAtoms * X,Y,Z)
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
RASCI_EFG_Tensor [EFG_Tensor]	Y	numOfNucs	I	N	N	Number of active nuclei
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elems	I	N	Y	Atomic number of the nuclei
		Isotope	D	N	Y	Atomic mass
		I	D	N	Y	Spin of the nuclei
		QFAC	D	N	Y	Prefactor
		V	AD	N	Y	Raw tensor
		VEigenvalues	AD	N	Y	Eigenvalues
		orientation	AD	N	Y	Eigenvectors
		VIso	D	N	Y
RASCI_Polarizability [Polarizability]	Y	isotropicPolar	D	N	N
		rawCartesian	AD	N	N		a.u
		diagonalizedTensor	AD	N	N
		orientation	AD	N	N
		doAtomicPolar	B	N	N
		atomicPolarIso	AD	Y	N	Atomic istotropic polarizabilities
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
RASCI_Quadrupole_Moment [Quadrupole_Moment]	Y	isotropicQuadMoment	D	N	N		a.u.
		quadElecContrib	AD	N	N	Electronic contribution. Order: XX, YY, ZZ, XY, XZ, YZ
		quadNucContrib	AD	N	N	Nuclear contribution. Order: XX, YY, ZZ, XY, XZ, YZ
		quadTotal	AD	N	N	Total. Order: XX, YY, ZZ, XY, XZ, YZ
		quadDiagonalized	AD	N	N	The diagonalized tensor	a.u.
		doAtomicQuad	B	N	N
		atomicQuad	AD	Y	N	Atomic quadrupoles (NAtoms * XX, YY, ZZ, XY, XZ, YZ)
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
RASCI_A_Tensor [A_Tensor]	Y	numOfNucs	I	N	N	Number of active nuclei
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elem	I	N	Y	Atomic number of the nuclei
		Isotope	D	N	Y	Atomic mass
		I	D	N	Y	Spin of the nuclei
		PFAC	D	N	Y	Prefactor PFAC=gegNbe*bN (in MHz)
		ARaw	AD	N	Y	Raw tensor
		AEigenvalues	AD	N	Y	Eigenvalues
		orientation	AD	N	Y	Eigenvectors
		AIso	D	N	Y
RASCI_Chemical_Shift [Chemical_Shift]	Y	d_raw	AD	N	N
		d_eigenvalues	AD	N	N
		d_eigenvectors	AD	N	N
		D	D	N	N
		E	D	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
RASCI_D_Tensor [D_Tensor]	Y	d_raw	AD	N	N
		d_eigenvalues	AD	N	N
		d_eigenvectors	AD	N	N
		D	D	N	N
		E	D	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
RASCI_G_Tensor [G_Tensor]	Y	g_matrix	AD	N	N
		g_elec	D	N	N	The free electron g-value contribution
		g_RMC	D	N	N	The reduced mass correction
		g_DSO	AD	N	N
		g_PSO	AD	N	N
		g_Tot	AD	N	N
		g_iso	D	N	N
		Delta_g	AD	N	N
		Delta_g_iso	D	N	N
		orientation	AD	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
RASCI_Spin_Spin_Coupling [Spin_Spin_Coupling]	Y	numOfNucPairs	I	N	N	Number of nuclei pairs to calculate
		numOfNucPairsDSO	I	N	N	number of nuclear pairs to calculate DSO
		numOfNucPairsPSO	I	N	N	number of nuclear pairs to calculate PSO
		numOfNucPairsFC	I	N	N	number of nuclear pairs to calculate FC
		numOfNucPairsSD	I	N	N	number of nuclear pairs to calculate SD
		numOfNucPairsSD_FC	I	N	N	number of nuclear pairs to calculate SD/FC
		pairsInfo	AI	N	N	Pairs Info: Col1->Index of A. Col2->Atom. Num. of A. Col3->Index of B. Col4->Atom. Num. of B.
		pairsDistances	AD	N	N	The distances of each pair
		pairsTotalSSCIso	AD	N	N	The Spin-Spin coupling constant for each pair
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
RASCI_Absorption_Spectrum [Absorption_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
RASCI_ECD_Spectrum [ECD_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
ROCIS_Energies	N	refEnergy	D	N	N
		corrEnergy	D	N	N
		totalEnergy	D	N	N
		numOfRoots	I	N	N
		Energies	AD	N	N	State energies in Hartree
		Multiplicities	AI	N	N
ROCIS_Dipole_Moment [Dipole_Moment]	Y	dipoleMagnitude	D	N	N		a.u.
		dipoleElecContrib	AD	N	N	Electronic contribution
		dipoleNucContrib	AD	N	N	Nuclear contribution
		dipoleTotal	AD	N	N	Total
		doAtomicDipole	B	N	N
		atomicDipole	AD	Y	N	Atomic dipoles (NAtoms * X,Y,Z)
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
ROCIS_EFG_Tensor [EFG_Tensor]	Y	numOfNucs	I	N	N	Number of active nuclei
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elems	I	N	Y	Atomic number of the nuclei
		Isotope	D	N	Y	Atomic mass
		I	D	N	Y	Spin of the nuclei
		QFAC	D	N	Y	Prefactor
		V	AD	N	Y	Raw tensor
		VEigenvalues	AD	N	Y	Eigenvalues
		orientation	AD	N	Y	Eigenvectors
		VIso	D	N	Y
ROCIS_Polarizability [Polarizability]	Y	isotropicPolar	D	N	N
		rawCartesian	AD	N	N		a.u
		diagonalizedTensor	AD	N	N
		orientation	AD	N	N
		doAtomicPolar	B	N	N
		atomicPolarIso	AD	Y	N	Atomic istotropic polarizabilities
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
ROCIS_Quadrupole_Moment [Quadrupole_Moment]	Y	isotropicQuadMoment	D	N	N		a.u.
		quadElecContrib	AD	N	N	Electronic contribution. Order: XX, YY, ZZ, XY, XZ, YZ
		quadNucContrib	AD	N	N	Nuclear contribution. Order: XX, YY, ZZ, XY, XZ, YZ
		quadTotal	AD	N	N	Total. Order: XX, YY, ZZ, XY, XZ, YZ
		quadDiagonalized	AD	N	N	The diagonalized tensor	a.u.
		doAtomicQuad	B	N	N
		atomicQuad	AD	Y	N	Atomic quadrupoles (NAtoms * XX, YY, ZZ, XY, XZ, YZ)
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
ROCIS_A_Tensor [A_Tensor]	Y	numOfNucs	I	N	N	Number of active nuclei
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elem	I	N	Y	Atomic number of the nuclei
		Isotope	D	N	Y	Atomic mass
		I	D	N	Y	Spin of the nuclei
		PFAC	D	N	Y	Prefactor PFAC=gegNbe*bN (in MHz)
		ARaw	AD	N	Y	Raw tensor
		AEigenvalues	AD	N	Y	Eigenvalues
		orientation	AD	N	Y	Eigenvectors
		AIso	D	N	Y
ROCIS_Chemical_Shift [Chemical_Shift]	Y	numOfNucs	I	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elems	I	N	Y	Atomic number of the nuclei
		SDSO	AD	N	Y	Diamagnetic contribution
		SPSO	AD	N	Y	Paramagnetic contribution
		STot	AD	N	Y	Total tensor
		orientation	AD	N	Y	Eigenvectors
		sTotEigen	AD	N	Y	Eigenvalues
		siso	D	N	Y
		saniso	D	N	Y
ROCIS_D_Tensor [D_Tensor]	Y	d_raw	AD	N	N
		d_eigenvalues	AD	N	N
		d_eigenvectors	AD	N	N
		D	D	N	N
		E	D	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
ROCIS_G_Tensor [G_Tensor]	Y	g_matrix	AD	N	N
		g_elec	D	N	N	The free electron g-value contribution
		g_RMC	D	N	N	The reduced mass correction
		g_DSO	AD	N	N
		g_PSO	AD	N	N
		g_Tot	AD	N	N
		g_iso	D	N	N
		Delta_g	AD	N	N
		Delta_g_iso	D	N	N
		orientation	AD	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
ROCIS_Spin_Spin_Coupling [Spin_Spin_Coupling]	Y	numOfNucPairs	I	N	N	Number of nuclei pairs to calculate
		numOfNucPairsDSO	I	N	N	number of nuclear pairs to calculate DSO
		numOfNucPairsPSO	I	N	N	number of nuclear pairs to calculate PSO
		numOfNucPairsFC	I	N	N	number of nuclear pairs to calculate FC
		numOfNucPairsSD	I	N	N	number of nuclear pairs to calculate SD
		numOfNucPairsSD_FC	I	N	N	number of nuclear pairs to calculate SD/FC
		pairsInfo	AI	N	N	Pairs Info: Col1->Index of A. Col2->Atom. Num. of A. Col3->Index of B. Col4->Atom. Num. of B.
		pairsDistances	AD	N	N	The distances of each pair
		pairsTotalSSCIso	AD	N	N	The Spin-Spin coupling constant for each pair
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
ROCIS_Absorption_Spectrum [Absorption_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
ROCIS_ECD_Spectrum [ECD_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
RPA_Dipole_Moment [Dipole_Moment]	Y	dipoleMagnitude	D	N	N		a.u.
		dipoleElecContrib	AD	N	N	Electronic contribution
		dipoleNucContrib	AD	N	N	Nuclear contribution
		dipoleTotal	AD	N	N	Total
		doAtomicDipole	B	N	N
		atomicDipole	AD	Y	N	Atomic dipoles (NAtoms * X,Y,Z)
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
RPA_EFG_Tensor [EFG_Tensor]	Y	numOfNucs	I	N	N	Number of active nuclei
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elems	I	N	Y	Atomic number of the nuclei
		Isotope	D	N	Y	Atomic mass
		I	D	N	Y	Spin of the nuclei
		QFAC	D	N	Y	Prefactor
		V	AD	N	Y	Raw tensor
		VEigenvalues	AD	N	Y	Eigenvalues
		orientation	AD	N	Y	Eigenvectors
		VIso	D	N	Y
RPA_Polarizability [Polarizability]	Y	isotropicPolar	D	N	N
		rawCartesian	AD	N	N		a.u
		diagonalizedTensor	AD	N	N
		orientation	AD	N	N
		doAtomicPolar	B	N	N
		atomicPolarIso	AD	Y	N	Atomic istotropic polarizabilities
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
RPA_Quadrupole_Moment [Quadrupole_Moment]	Y	isotropicQuadMoment	D	N	N		a.u.
		quadElecContrib	AD	N	N	Electronic contribution. Order: XX, YY, ZZ, XY, XZ, YZ
		quadNucContrib	AD	N	N	Nuclear contribution. Order: XX, YY, ZZ, XY, XZ, YZ
		quadTotal	AD	N	N	Total. Order: XX, YY, ZZ, XY, XZ, YZ
		quadDiagonalized	AD	N	N	The diagonalized tensor	a.u.
		doAtomicQuad	B	N	N
		atomicQuad	AD	Y	N	Atomic quadrupoles (NAtoms * XX, YY, ZZ, XY, XZ, YZ)
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
RPA_A_Tensor [A_Tensor]	Y	numOfNucs	I	N	N	Number of active nuclei
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elem	I	N	Y	Atomic number of the nuclei
		Isotope	D	N	Y	Atomic mass
		I	D	N	Y	Spin of the nuclei
		PFAC	D	N	Y	Prefactor PFAC=gegNbe*bN (in MHz)
		ARaw	AD	N	Y	Raw tensor
		AEigenvalues	AD	N	Y	Eigenvalues
		orientation	AD	N	Y	Eigenvectors
		AIso	D	N	Y
RPA_Chemical_Shift [Chemical_Shift]	Y	numOfNucs	I	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elems	I	N	Y	Atomic number of the nuclei
		SDSO	AD	N	Y	Diamagnetic contribution
		SPSO	AD	N	Y	Paramagnetic contribution
		STot	AD	N	Y	Total tensor
		orientation	AD	N	Y	Eigenvectors
		sTotEigen	AD	N	Y	Eigenvalues
		siso	D	N	Y
		saniso	D	N	Y
RPA_D_Tensor [D_Tensor]	Y	d_raw	AD	N	N
		d_eigenvalues	AD	N	N
		d_eigenvectors	AD	N	N
		D	D	N	N
		E	D	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
RPA_G_Tensor [G_Tensor]	Y	g_matrix	AD	N	N
		g_elec	D	N	N	The free electron g-value contribution
		g_RMC	D	N	N	The reduced mass correction
		g_DSO	AD	N	N
		g_PSO	AD	N	N
		g_Tot	AD	N	N
		g_iso	D	N	N
		Delta_g	AD	N	N
		Delta_g_iso	D	N	N
		orientation	AD	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
RPA_Spin_Spin_Coupling [Spin_Spin_Coupling]	Y	numOfNucPairs	I	N	N	Number of nuclei pairs to calculate
		numOfNucPairsDSO	I	N	N	number of nuclear pairs to calculate DSO
		numOfNucPairsPSO	I	N	N	number of nuclear pairs to calculate PSO
		numOfNucPairsFC	I	N	N	number of nuclear pairs to calculate FC
		numOfNucPairsSD	I	N	N	number of nuclear pairs to calculate SD
		numOfNucPairsSD_FC	I	N	N	number of nuclear pairs to calculate SD/FC
		pairsInfo	AI	N	N	Pairs Info: Col1->Index of A. Col2->Atom. Num. of A. Col3->Index of B. Col4->Atom. Num. of B.
		pairsDistances	AD	N	N	The distances of each pair
		pairsTotalSSCIso	AD	N	N	The Spin-Spin coupling constant for each pair
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
RPA_Absorption_Spectrum [Absorption_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
RPA_ECD_Spectrum [ECD_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
Energy	Y	Method	S	N	N
		totalEnergy	AD	N	N	Total energy of each state
		Mult	AI	Y	N	Multiplicity of each state
		Irrep	AI	Y	N	Irreducible representation of each state
		RelCorr	S	Y	N	Relativistic correction (SOC and/or SSC)
		NBlocks	I	Y	N	Number of multiplicity blocks
		NRoots	AI	Y	N	Number of roots in each block
		NTotalRoots	I	Y	N	Total number of roots
		Block	AI	Y	N	Block index of each state
		Root	AI	Y	N	Root index within the block
		FollowIRoot	I	Y	N	Index of the followed root
		AvgMult	AD	Y	N	Average multiplicity of each SO-/SS-coupled state
SCF_Energy [Energy]	Y	Method	S	N	N
		totalEnergy	AD	N	N	Total energy of each state
		Mult	AI	Y	N	Multiplicity of each state
		Irrep	AI	Y	N	Irreducible representation of each state
		RelCorr	S	Y	N	Relativistic correction (SOC and/or SSC)
		NBlocks	I	Y	N	Number of multiplicity blocks
		NRoots	AI	Y	N	Number of roots in each block
		NTotalRoots	I	Y	N	Total number of roots
		Block	AI	Y	N	Block index of each state
		Root	AI	Y	N	Root index within the block
		FollowIRoot	I	Y	N	Index of the followed root
		AvgMult	AD	Y	N	Average multiplicity of each SO-/SS-coupled state
SCF_Nuc_Gradient [Nuclear_Gradient]	Y	NAtoms	I	N	N
		gradNorm	D	N	N
		grad	AD	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
SCF_Dipole_Moment [Dipole_Moment]	Y	dipoleMagnitude	D	N	N		a.u.
		dipoleElecContrib	AD	N	N	Electronic contribution
		dipoleNucContrib	AD	N	N	Nuclear contribution
		dipoleTotal	AD	N	N	Total
		doAtomicDipole	B	N	N
		atomicDipole	AD	Y	N	Atomic dipoles (NAtoms * X,Y,Z)
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
SCF_EFG_Tensor [EFG_Tensor]	Y	numOfNucs	I	N	N	Number of active nuclei
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elems	I	N	Y	Atomic number of the nuclei
		Isotope	D	N	Y	Atomic mass
		I	D	N	Y	Spin of the nuclei
		QFAC	D	N	Y	Prefactor
		V	AD	N	Y	Raw tensor
		VEigenvalues	AD	N	Y	Eigenvalues
		orientation	AD	N	Y	Eigenvectors
		VIso	D	N	Y
SCF_Polarizability [Polarizability]	Y	isotropicPolar	D	N	N
		rawCartesian	AD	N	N		a.u
		diagonalizedTensor	AD	N	N
		orientation	AD	N	N
		doAtomicPolar	B	N	N
		atomicPolarIso	AD	Y	N	Atomic istotropic polarizabilities
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
SCF_Quadrupole_Moment [Quadrupole_Moment]	Y	isotropicQuadMoment	D	N	N		a.u.
		quadElecContrib	AD	N	N	Electronic contribution. Order: XX, YY, ZZ, XY, XZ, YZ
		quadNucContrib	AD	N	N	Nuclear contribution. Order: XX, YY, ZZ, XY, XZ, YZ
		quadTotal	AD	N	N	Total. Order: XX, YY, ZZ, XY, XZ, YZ
		quadDiagonalized	AD	N	N	The diagonalized tensor	a.u.
		doAtomicQuad	B	N	N
		atomicQuad	AD	Y	N	Atomic quadrupoles (NAtoms * XX, YY, ZZ, XY, XZ, YZ)
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
SCF_A_Tensor [A_Tensor]	Y	numOfNucs	I	N	N	Number of active nuclei
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elem	I	N	Y	Atomic number of the nuclei
		Isotope	D	N	Y	Atomic mass
		I	D	N	Y	Spin of the nuclei
		PFAC	D	N	Y	Prefactor PFAC=gegNbe*bN (in MHz)
		ARaw	AD	N	Y	Raw tensor
		AEigenvalues	AD	N	Y	Eigenvalues
		orientation	AD	N	Y	Eigenvectors
		AIso	D	N	Y
SCF_Chemical_Shift [Chemical_Shift]	Y	numOfNucs	I	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
		NUC	I	N	Y	Index of the nuclei
		Elems	I	N	Y	Atomic number of the nuclei
		SDSO	AD	N	Y	Diamagnetic contribution
		SPSO	AD	N	Y	Paramagnetic contribution
		STot	AD	N	Y	Total tensor
		orientation	AD	N	Y	Eigenvectors
		sTotEigen	AD	N	Y	Eigenvalues
		siso	D	N	Y
		saniso	D	N	Y
SCF_D_Tensor [D_Tensor]	Y	d_raw	AD	N	N
		d_eigenvalues	AD	N	N
		d_eigenvectors	AD	N	N
		D	D	N	N
		E	D	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
SCF_G_Tensor [G_Tensor]	Y	g_matrix	AD	N	N
		g_elec	D	N	N	The free electron g-value contribution
		g_RMC	D	N	N	The reduced mass correction
		g_DSO	AD	N	N
		g_PSO	AD	N	N
		g_Tot	AD	N	N
		g_iso	D	N	N
		Delta_g	AD	N	N
		Delta_g_iso	D	N	N
		orientation	AD	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
SCF_Spin_Spin_Coupling [Spin_Spin_Coupling]	Y	numOfNucPairs	I	N	N	Number of nuclei pairs to calculate
		numOfNucPairsDSO	I	N	N	number of nuclear pairs to calculate DSO
		numOfNucPairsPSO	I	N	N	number of nuclear pairs to calculate PSO
		numOfNucPairsFC	I	N	N	number of nuclear pairs to calculate FC
		numOfNucPairsSD	I	N	N	number of nuclear pairs to calculate SD
		numOfNucPairsSD_FC	I	N	N	number of nuclear pairs to calculate SD/FC
		pairsInfo	AI	N	N	Pairs Info: Col1->Index of A. Col2->Atom. Num. of A. Col3->Index of B. Col4->Atom. Num. of B.
		pairsDistances	AD	N	N	The distances of each pair
		pairsTotalSSCIso	AD	N	N	The Spin-Spin coupling constant for each pair
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
SCF_Absorption_Spectrum [Absorption_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
SCF_ECD_Spectrum [ECD_Spectrum]	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
SOC_Energy_Correction	N	total_SOC_energy	D	N	N
		total_non_SOC_energy	D	N	N
		nuclear_energy	D	N	N
		SOC_correction	D	N	N
Absorption_Spectrum	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
ECD_Spectrum	Y	Method	I	N	N
		RelCorrection	I	N	N	Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC
		DensType	I	N	N	Type of density (electron/spin …). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin
		DeriType	I	N	N	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	I	N	N	// Source of density: relaxed, unrelaxed, … 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed
		Density_name	S	N	N
		Representation	S	N	N	Possible values: Unknown, Length, Velocity
		PointGroup	S	N	N
		DoHigherMoments	B	N	N
		NTrans	I	N	N
		ExcitationEnergies	AD	N	N
		States	AI	N	N	The initial and Final states. Col1: Initial State Col2: Initial Irrep Col3: Final State Col4: Final Irrep
		Multiplicities	AD	N	N	Col1: Multiplicity of the initial state Col2: Multiplicity of the final state
		Temperature	D	N	N
THERMOCHEMISTRY_Energies	Y	temperature	D	N	N
		pressure	D	N	N
		totalMass	D	N	N
		spinDegeneracy	I	N	N
		elEnergy	D	N	N
		transEnergy	D	N	N
		rotEnergy	D	N	N
		vibEnergy	D	N	N
		numOfFreqs	I	N	N
		freqScalingFactor	D	N	N
		FREQ	AD	N	N		cm^-1
		zpe	D	N	N
		innerEnergyU	D	N	N
		enthalpyH	D	N	N
		qEl	D	N	N
		qRot	D	N	N
		qVib	D	N	N
		qTrans	D	N	N
		entropyS	D	N	N
		freeEnergyG	D	N	N
		isLinear	B	N	N
VdW_Correction	N	vdW	D	N	N
		vdW_atomic	AD	Y	N
Calculation_Status	N	version	S	N	N
		progName	S	N	N
		Status	S	N	N
MDCI_EOM_Energies	Y	groundRefEnergy	D	N	N	Ground State Reference Energy
		groundCorrEnergy	D	N	N	Ground State Correlation Energy
		groundTotalEnergy	D	N	N	Ground State Total MDCI Energy
CASPT2_Dipole_Moment [Dipole_Moment]	Y	dipoleMagnitude	D	N	N		a.u.
		dipoleElecContrib	AD	N	N	Electronic contribution
		dipoleNucContrib	AD	N	N	Nuclear contribution
		dipoleTotal	AD	N	N	Total
		doAtomicDipole	B	N	N
		atomicDipole	AD	Y	N	Atomic dipoles (NAtoms * X,Y,Z)
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
CAS_CUSTOM_Dipole_Moment [Dipole_Moment]	Y	dipoleMagnitude	D	N	N		a.u.
		dipoleElecContrib	AD	N	N	Electronic contribution
		dipoleNucContrib	AD	N	N	Nuclear contribution
		dipoleTotal	AD	N	N	Total
		doAtomicDipole	B	N	N
		atomicDipole	AD	Y	N	Atomic dipoles (NAtoms * X,Y,Z)
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
CASPT2_G_Tensor [G_Tensor]	Y	g_matrix	AD	N	N
		g_elec	D	N	N	The free electron g-value contribution
		g_RMC	D	N	N	The reduced mass correction
		g_DSO	AD	N	N
		g_PSO	AD	N	N
		g_Tot	AD	N	N
		g_iso	D	N	N
		Delta_g	AD	N	N
		Delta_g_iso	D	N	N
		orientation	AD	N	N
		Method	S	N	N
		Level	S	N	N
		Mult	I	N	N
		State	I	N	N
		Irrep	I	N	N
MDCI_LED	N	numOfFragments	I	N	N	The number of fragments
		sumNonDisStrong	D	N	N	Sum of non dispersive correlation strong pairs
		sumNonDisWeak	D	N	N	Sum of non dispersive correlation weak pairs
		electrostRef	AD	N	N	Electrostatics reference
		exchangeRef	AD	N	N	Exchange reference
		dispContr	AD	N	N	Strong pair dispersion contribution
		dispWeak	AD	N	N	Weak pair dispersion contribution
		refInt	AD	N	N	Interaction reference
		corrInt	AD	N	N	Interaction correlation
		totInt	AD	N	N	Interaction total
Natural_Orbitals	N	NEL	I	N	N
		NSOMO	I	N	N
		NDOMO	I	N	N
		NVMO	I	N	N
		NNatoOrbs	I	N	N
		OccUno	AD	N	N	Occupation of natural orbitals
		OccUnso	AD	N	N	Occupation of spin natural orbitals
Calculation_Timings	N	GTOINT	D	Y	N
		STOINT	D	Y	N
		SCF	D	Y	N
		SCFGRAD	D	Y	N
		GSTEP	D	Y	N
		PLOT	D	Y	N
		MOM	D	Y	N
		MP2	D	Y	N
		CPSCF	D	Y	N
		LOC	D	Y	N
		CIS	D	Y	N
		MRCI	D	Y	N
		REL	D	Y	N
		SOC	D	Y	N
		EPRNMR	D	Y	N
		CASSCF	D	Y	N
		MDCI	D	Y	N
		CHELPG	D	Y	N
		ROCIS	D	Y	N
		MRCC	D	Y	N
		FCI	D	Y	N
		MD	D	Y	N
		FREQ	D	Y	N
		FREQ_NUM	D	Y	N
		COMPOUND	D	Y	N
		CIPSI	D	Y	N
		AUTOCI	D	Y	N
		ESD	D	Y	N
		DLPNOCC	D	Y	N
		MCRPA	D	Y	N
		NEB	D	Y	N
		CONFSC	D	Y	N
		ANMR	D	Y	N
		MM	D	Y	N
		MMGRAD	D	Y	N
		XTB	D	Y	N
		XTBGRAD	D	Y	N
		LFT	D	Y	N
		EXT	D	Y	N
		ONIOM_S	D	Y	N
		ONIOM_M	D	Y	N
		ONIOM_L	D	Y	N
		PROPINT	D	Y	N
		RESPONSE	D	Y	N
		PROP	D	Y	N
		CASRESP	D	Y	N
		MP2RESP	D	Y	N
		COSMORS	D	Y	N
		AUTOCIRESP	D	Y	N
		GOAT	D	Y	N
		CISRESP	D	Y	N
		EDA	D	Y	N
		SUM	D	Y	N
SCF_Timings	N	TOTAL	D	Y	N
		PREP	D	Y	N
		GUESS	D	Y	N
		FOCK	D	Y	N
		DENS	D	Y	N
		DIAG	D	Y	N
		ETOT	D	Y	N
		POP	D	Y	N
		TRAFO	D	Y	N
		ORTHO	D	Y	N
		DIIS	D	Y	N
		SOSCF	D	Y	N
		NR	D	Y	N
		J	D	Y	N
		X	D	Y	N
		XC	D	Y	N
		GRID	D	Y	N
		FSYMMETR	D	Y	N
		PSYMMETR	D	Y	N
		FOCKSTART	D	Y	N
		SOLV	D	Y	N
		SOLV_INIT	D	Y	N
		SOLV_FINAL	D	Y	N
		INT_PREP	D	Y	N
		INT_PRESCREEN	D	Y	N
		INT_BF	D	Y	N
		INT_DENS	D	Y	N
		INT_DENSIO	D	Y	N
		INT_FUNC	D	Y	N
		INT_POT	D	Y	N
		INT_POTIO	D	Y	N
		INT_SUM	D	Y	N
		SPLITRIJ	D	Y	N
		COSX	D	Y	N
		COSX1C	D	Y	N
		RIJK	D	Y	N
		STABANA	D	Y	N
		DFET	D	Y	N
		ADFT_GUESS	D	Y	N
		ADFT_JDENS	D	Y	N
		ADFT_JMAT	D	Y	N
		ADFT_XDENS	D	Y	N
		ADFT_XMAT	D	Y	N
		ADFT_TMAT	D	Y	N
		ADFT_EQNSOLV	D	Y	N
		ECRISM	D	Y	N
		ECRISM_QESP	D	Y	N
		ECRISM_TOOL	D	Y	N
		ECRISM_FOCK	D	Y	N
		FROZCORE	D	Y	N
Solvation_Details	N	Solvent	S	N	N
		Epsilon	D	N	N
		Refrac	D	N	N
		RSolv	D	N	N
		SurfaceType	S	N	N
		CPCMDielEnergy	D	N	N
		NPoints	I	N	N
		SurfaceArea	D	N	N
Geometry	N	NAtoms	I	N	N
		NCorelessECP	I	N	N
		NGhostAtoms	I	N	N
		Coordinates	CC	N	N		Bohr
		ATNO	AI	N	N
		coreless_ECP	AI	Y	N	Non-zero for cECPs
		ghostAtoms	AI	Y	N	Non-zero for ghost atoms
		fragments	AI	Y	N	Fragment ID

---

[1]

The name in brackets (if given) is the base property name, which is used for JSON export.

[2]

Are multiple properties with the same base property name allowed. If so, the JSON value is a list of properties.

[3]

Type, abbreviated as follows: D: Double, C: Complex, I: Integer, B: Boolean, S: String, AD: ArrayOfDoubles, AC: ArrayOfComplex, AI: ArrayOfIntegers, AB: ArrayOfBooleans, CC: Coordinates,

[4]

Whether the component is optional (only stored if applicable).

[5]

Whether there are multiple entries of the component. In JSON, these will be stored as a list.