A Typical ORCA Output File
The first thing you will see in ORCA output is some information on the program version and on contributors to this particular version.
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 4.0.0.2 - RELEASE -
With contributions from (in alphabetic order):
Daniel Aravena : Magnetic Properties
Michael Atanasov : Ab Initio Ligand Field Theory
Ute Becker : Parallelization
Martin Brehm : Molecular dynamics
Dmytro Bykov : SCF Hessian
Vijay G. Chilkuri : MRCI spin determinant printing
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Martin Krupicka : AUTO-CI
Dagmar Lenk : GEPOL surface
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Dimitrios Manganas : ROCIS; embedding schemes
Dimitrios Pantazis : SARC Basis sets
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
Peter Pinski : DLPNO-MP2
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB
Michael Roemelt : Restricted open shell CIS
Masaaki Saitow : Open-shell DLPNO
Barbara Sandhoefer : DKH picture change effects
Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
Georgi Stoychev : AutoAux
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization,
C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Jiri Pittner, Ondrej Demel : Mk-CCSD
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
The program then starts checking the actualy input file, building the basis set from libraries containing standard basis sets.
Your calculation utilizes the basis: 6-31G
H-He, Li-Ne : W. J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, 2257 (1972).
Note: He and Ne are unpublished basis sets taken from the Gaussian program.
Note: Li and B from J. D. Dill and J. A. Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar : M. M. Francl, W. J. Pietro, W. J. Hehre, J. S. Binkley, M. S. Gordon,
D. J. DeFrees and J. A. Pople, J. Chem. Phys. 77, 3654 (1982).
K - Zn : V. A. Rassolov, J. A. Pople, M. A. Ratner, and T. L. Windus, J. Chem. Phys. 109, 1223 (1998).
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Warning: TCutStore was < 0. Adjusted to Thresh (uncritical)
INFO : the flag for use of LIBINT has been found!
Your calculation utilizes the basis: 6-31G(d)
H-He, Li-Ne : W. J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, 2257 (1972).
Note: He and Ne are unpublished basis sets taken from the Gaussian program.
Note: Li and B from J. D. Dill and J. A. Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar : M. M. Francl, W. J. Pietro, W. J. Hehre, J. S. Binkley, M. S. Gordon,
D. J. DeFrees and J. A. Pople, J. Chem. Phys. 77, 3654 (1982).
K - Zn : V. A. Rassolov, J. A. Pople, M. A. Ratner, and T. L. Windus, J. Chem. Phys. 109, 1223 (1998).
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
INFO : the flag for use of LIBINT has been found!
After its processing, ORCA echos the input file to the output file:
================================================================================
INPUT FILE
================================================================================
NAME = /scr1/zipse/20231/thi_05.inp
| 1> ##
| 2> # UB3LYP/6-31G(d) single point for the CH3S radical
| 3> # geometry from optimization at UB3LYP/6-31G(d) level with Gaussian (A' state)
| 4> # use d-exponents from 6-311G(d,p) basis set on C and S
| 5> #
| 6> ! UKS B3LYP/G NoRI VeryTightSCF Grid5 UseSym
| 7> %basis
| 8> basis "6-31G"
| 9> NewGTO 6
| 10> "6-31G"
| 11> D 1
| 12> 1 0.626 1.0
| 13> end
| 14> NewGTO 16
| 15> "6-31G"
| 16> D 1
| 17> 1 0.65 1.0
| 18> end
| 19> end
| 20> %output
| 21> PrintLevel Normal
| 22> Print[ P_Basis ] 2
| 23> Print[ P_MOs ] 1
| 24> Print[ P_Density ] 1
| 25> Print[ P_SpinDensity ] 1
| 26> end
| 27> * xyz 0 2
| 28> C 0.004228 1.115137 0.000000
| 29> S 0.004228 -0.697639 0.000000
| 30> H -1.047604 1.433182 0.000000
| 31> H 0.477299 1.519107 0.899333
| 32> H 0.477299 1.519107 -0.899333
| 33> *
| 34>
| 32> H 0.477299 1.519107 -0.899333
| 33> *
| 34>
| 35> $new_job
| 36> ##
| 37> # UB3LYP/6-31G(d) single point for the CH3S radical
| 38> # using identical geometry and method as before; now calc. A'' state energy
| 39> #
| 40> ! UKS B3LYP/G NoRI VeryTightSCF Grid5 UseSym
| 41> %basis
| 42> basis "6-31G(d)"
| 43> NewGTO 6
| 44> "6-31G"
| 45> D 1
| 46> 1 0.626 1.0
| 47> end
| 48> NewGTO 16
| 49> "6-31G"
| 50> D 1
| 51> 1 0.65 1.0
| 52> end
| 53> end
| 54> %scf
| 55> rotate {11, 12, 90, 1, 1} end
| 56> end
| 57> %output
| 58> PrintLevel Normal
| 59> Print[ P_Basis ] 2
| 60> Print[ P_GuessOrb ] 1
| 61> Print[ P_MOs ] 1
| 62> Print[ P_Density ] 1
| 63> Print[ P_SpinDensity ] 1
| 64> end
| 65> * xyz 0 2
| 66> C 0.004228 1.115137 0.000000
| 67> S 0.004228 -0.697639 0.000000
| 68> H -1.047604 1.433182 0.000000
| 69> H 0.477299 1.519107 0.899333
| 70> H 0.477299 1.519107 -0.899333
| 71> *
| 72>
| 73>
| 74>
| 75> ****END OF INPUT****
================================================================================
Job-specific output starts with listing the current structure of the system to the output file in various formats:
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
$ THERE ARE 2 JOBS TO BE PROCESSED THIS RUN $
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
$$$$$$$$$$$$$$$$ JOB NUMBER 1 $$$$$$$$$$$$$$
------------------------------------------------------------------------------
SYMMETRY HANDLING SETUP
------------------------------------------------------------------------------
------------------
SYMMETRY DETECTION
------------------
Preparing Data ... done
Detection Threshold: SymThresh ... 1.0000e-04
Point Group will now be determined:
Total Mass ... 47.0950 amu
Center of Mass ... 0.00371494 -0.17917102 0.00000000
Moving molecule to center of mass ... done
Searching for symmetry axes ...
# N FMOD D1 D2 D3 AX AY AZ
Axis search ... found no axes
Point group main block by axes ... C1 (nonaxial) Block
Inversion center ... no
Symmetry plane ...yes
POINT GROUP ... Cs
The coordinates will now be cleaned:
Moving to standard coord frame ... done
(Changed reflection normal to z and atom 1 to xz plane)
Structure cleanup requested ... yes
Selected point group ... Cs
Cleaning Tolerance SymThresh ... 1.0000e-04
Some missing point group data is constructed:
Constructing symmetry operations ... done
Creating atom transfer table ... done
Creating asymmetric unit ... done
Cleaning asymmetric atoms and generating dependant atoms trough symmetry:
ASU ... GENERATED (= SYMMETRICALLY EQUIVALENT) ATOMS
0 ... -
1 ... -
2 ... -
3 ... 4
---------------------
ASYMMETRIC UNIT IN Cs
---------------------
# AT MASS COORDS (A.U.) BAS
0 C 12.0110 -2.28644241 0.01285487 0.00000000 0
1 S 32.0600 1.13918365 -0.00000000 0.00000000 0
2 H 1.0080 -2.89491495 -1.97255021 0.00000000 0
3 H 1.0080 -3.04647503 0.90968787 1.69949307 0
-----------------------------------------------
SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.)
-----------------------------------------------
0 C -2.28644241 0.01285487 0.00000000
1 S 1.13918365 -0.00000000 0.00000000
2 H -2.89491495 -1.97255021 0.00000000
3 H -3.04647503 0.90968787 1.69949307
4 H -3.04647503 0.90968787 -1.69949307
------------------
SYMMETRY REDUCTION
------------------
ORCA supports only abelian point groups.
It is now checked, if the determined point group is supported:
Point Group ( Cs ) is ... supported
(Re)building abelian point group:
Creating Character Table ... done
Making direct product table ... done
---------------------------
CHARACTER TABLE OF GROUP Cs
---------------------------
GAMMA O1 O2
A' : 1.0 1.0
A" : 1.0 -1.0
--------------------------------
DIRECT PRODUCT TABLE OF GROUP Cs
--------------------------------
** A' A"
A' A' A"
A" A" A'
-------------------
ATOM TRANSFER TABLE
-------------------
O01 O02
0 : 0 0
1 : 1 1
2 : 2 2
3 : 3 4
4 : 4 3
---------------------
ASYMMETRIC UNIT IN Cs
---------------------
# AT MASS COORDS (A.U.) BAS
0 C 12.0110 -2.28644241 0.01285487 0.00000000 0
1 S 32.0600 1.13918365 -0.00000000 0.00000000 0
2 H 1.0080 -2.89491495 -1.97255021 0.00000000 0
3 H 1.0080 -3.04647503 0.90968787 1.69949307 0
----------------------
SYMMETRY ADAPTED BASIS
----------------------
The coefficients for the symmetry adapted linear combinations (SALCS)
of basis functions will now be computed:
Number of basis functions ... 38
Preparing memory ... done
Constructing Gamma(red) ... done
Gamma(red) = { 38, 16}
Reducing Gamma(red) ... done
Gamma(red) = 27 A' + 11 A"
Constructing SALCs ... done
Checking SALC integrity ... nothing suspicious
Normalizing SALCs ... done
Storing the symmetry object:
Symmetry file ... /scr1/zipse/20231/thi_05.sym.tmp
Writing symmetry information ... done
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -1.209933 0.006803 0.000000
S 0.602830 -0.000000 0.000000
H -1.531923 -1.043829 0.000000
H -1.612125 0.481386 0.899333
H -1.612125 0.481386 -0.899333
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -2.286442 0.012855 0.000000
1 S 16.0000 0 32.060 1.139184 -0.000000 0.000000
2 H 1.0000 0 1.008 -2.894915 -1.972550 0.000000
3 H 1.0000 0 1.008 -3.046475 0.909688 1.699493
4 H 1.0000 0 1.008 -3.046475 0.909688 -1.699493
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
S 1 0 0 1.812776000000 0.00000000 0.00000000
H 1 2 0 1.098864494944 106.82386940 0.00000000
H 1 2 3 1.093520816825 111.67993846 117.74546013
H 1 2 3 1.093520816825 111.67993846 242.25453987
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
S 1 0 0 3.425650182145 0.00000000 0.00000000
H 1 2 0 2.076552953734 106.82386940 0.00000000
H 1 2 3 2.066454865541 111.67993846 117.74546013
H 1 2 3 2.066454865541 111.67993846 242.25453987
The actual basis set used in the calculation is then printed to the output file in a format suitable for use in an input file (due to the "Print[ P_Basis ] 2" command in the "%output" block. The exponent "0.6260000000" for the d-type polarization function on carbon tells you that the original exponent suggested by Pople for the 6-31G(d) basis set (0.8000) has been replaced by the exponent optimized for the 6-311G(d,p) basis set.
---------------------
BASIS SET INFORMATION
---------------------
There are 3 groups of distinct atoms
Group 1 Type C : 10s4p1d contracted to 3s2p1d pattern {631/31/1}
Group 2 Type S : 16s10p1d contracted to 4s3p1d pattern {6631/631/1}
Group 3 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1S basis set group => 2
Atom 2H basis set group => 3
Atom 3H basis set group => 3
Atom 4H basis set group => 3
-------------------------
BASIS SET IN INPUT FORMAT
-------------------------
# Basis set for element : H
NewGTO H
S 3
1 18.7311370000 0.0334945995
2 2.8253937000 0.2347269467
3 0.6401217000 0.8137573184
S 1
1 0.1612778000 1.0000000000
end;
# Basis set for element : C
NewGTO C
S 6
1 3047.5249000000 0.0018347002
2 457.3695100000 0.0140373012
3 103.9486900000 0.0688426061
4 29.2101550000 0.2321844206
5 9.2866630000 0.4679413416
6 3.1639270000 0.3623120322
S 3
1 7.8682724000 -0.1193324086
2 1.8812885000 -0.1608542116
3 0.5442493000 1.1434564826
P 3
1 7.8682724000 0.0689990956
2 1.8812885000 0.3164239798
3 0.5442493000 0.7443082524
S 1
1 0.1687144000 1.0000000000
P 1
1 0.1687144000 1.0000000000
D 1
1 0.6260000000 1.0000000000
end;
# Basis set for element : S
NewGTO S
S 6
1 21917.1000000000 0.0018690012
2 3301.4900000000 0.0142300092
3 754.1460000000 0.0696960451
4 212.7110000000 0.2384871542
5 67.9896000000 0.4833073125
6 23.0515000000 0.3380742186
S 6
1 423.7350000000 -0.0023767005
2 100.7100000000 -0.0316930066
3 32.1599000000 -0.1133170236
4 11.8079000000 0.0560900117
5 4.6311000000 0.5922551234
6 1.8702500000 0.4550060948
P 6
1 423.7350000000 0.0040610003
2 100.7100000000 0.0306810024
3 32.1599000000 0.1304520103
4 11.8079000000 0.3272050259
5 4.6311000000 0.4528510358
6 1.8702500000 0.2560420203
S 3
1 2.6158400000 -0.2503731142
2 0.9221670000 0.0669567631
3 0.3412870000 1.0545062691
P 3
1 2.6158400000 -0.0145109929
2 0.9221670000 0.3102628472
3 0.3412870000 0.7544826285
S 1
1 0.1171670000 1.0000000000
P 1
1 0.1171670000 1.0000000000
D 1
1 0.6500000000 1.0000000000
end;
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 54
# of primitive gaussian functions ... 90
# of contracted shells ... 20
# of contracted basis functions ... 38
Highest angular momentum ... 2
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-12
Primitive cut-off TCut ... 1.000e-14
The following output section concerns details of the SCF calculation as well as selection of an initial guess.
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... B88
X-Alpha parameter XAlpha .... 0.666667
Becke's b parameter XBeta .... 0.004200
Correlation Functional Correlation .... LYP
LDA part of GGA corr. LDAOpt .... VWN-3
Gradients option PostSCFGGA .... off
Hybrid DFT is turned on
Fraction HF Exchange ScalHFX .... 0.200000
Scaling of DF-GGA-X ScalDFX .... 0.720000
Scaling of DF-GGA-C ScalDFC .... 0.810000
Scaling of DF-LDA-C ScalLDAC .... 1.000000
Perturbative correction .... 0.000000
NL short-range parameter .... 4.800000
General Settings:
Integral files IntName .... /scr1/zipse/20231/thi_05
Hartree-Fock type HFTyp .... UHF
Total Charge Charge .... 0
Multiplicity Mult .... 2
Number of Electrons NEL .... 25
Basis Dimension Dim .... 38
Nuclear Repulsion ENuc .... 48.1188395268 Eh
Symmetry handling UseSym .... ON
Point group .... Cs
Used point group .... Cs
Number of irreps .... 2
Irrep A' has 27 symmetry adapted basis functions (ofs= 0)
Irrep A" has 11 symmetry adapted basis functions (ofs= 27)
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-12 Eh
Primitive CutOff TCut .... 1.000e-14 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-09 Eh
1-El. energy change .... 1.000e-06 Eh
DIIS Error TolErr .... 1.000e-08
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.025e-02
Time for diagonalization ... 0.080 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Producing symmetrization matrix ... done ( 0.000 sec)
Total time needed ... 0.081 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 5.010
Radial Grid Type RadialGrid ... Gauss-Chebyshev
Angular Grid (max. acc.) AngularGrid ... Lebedev-434
Angular grid pruning method GridPruning ... 3 (G Style)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-12
Integration weight cutoff WCut ... 1.0000e-14
Grids for H and He will be reduced by one unit
# of grid points (after initial pruning) ... 42514 ( 0.0 sec)
# of grid points (after weights+screening) ... 41409 ( 0.0 sec)
nearest neighbour list constructed ... 0.0 sec
Grid point re-assignment to atoms done ... 0.0 sec
Grid point division into batches done ... 0.5 sec
Reduced shell lists constructed in 0.7 sec
Total number of grid points ... 41409
Total number of batches ... 650
Average number of points per batch ... 63
Average number of grid points per atom ... 8282
Average number of shells per batch ... 15.53 (77.65%)
Average number of basis functions per batch ... 30.25 (79.62%)
Average number of large shells per batch ... 14.16 (91.15%)
Average number of large basis fcns per batch ... 27.65 (91.40%)
Maximum spatial batch extension ... 22.37, 16.92, 16.91 au
Average spatial batch extension ... 2.68, 2.72, 2.68 au
Time for grid setup = 0.784 sec
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Setting up the integral package ... done
Initializing the effective Hamiltonian ... done
Starting the Coulomb interaction ... done ( 0.0 sec)
Reading the grid ... done
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.3 sec)
promolecular density results
# of electrons = 24.998531127
EX = -30.999157862
EC = -0.925871440
EX+EC = -31.925029302
done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
The symmetry of the initial guess is 2-A'
Irrep occupations for operator 0
A' - 10
A" - 3
Irrep occupations for operator 1
A' - 9
A" - 3
------------------
INITIAL GUESS DONE ( 1.2 sec)
------------------
Results from the SCF calculation are listed next. In this particular case the system is well behaved and convergence is achieved within 12 cycles. The final SCF energy is that reported as "Total Energy" and various components of the DFT energy (exchange and correlation energies) are listed separately as well.
--------------
SCF ITERATIONS
--------------
*** Starting incremental Fock matrix formation ***
----------------------------
! ITERATION 0 !
----------------------------
Total Energy : -438.004959590561 Eh
Energy Change : -438.004959590561 Eh
MAX-DP : 0.036108342208
RMS-DP : 0.002691959833
Actual Damping : 0.7000
Actual Level Shift : 0.2500 Eh
Int. Num. El. : 25.00000048 (UP= 13.00000040 DN= 12.00000009)
Exchange : -24.91464599
Correlation : -1.18944496
----------------------------
! ITERATION 1 !
----------------------------
Total Energy : -438.025562012853 Eh
Energy Change : -0.020602422291 Eh
MAX-DP : 0.013317475338
RMS-DP : 0.001001445971
Actual Damping : 0.7000
Actual Level Shift : 0.2500 Eh
Int. Num. El. : 25.00000042 (UP= 13.00000036 DN= 12.00000006)
Exchange : -24.83984928
Correlation : -1.18536224
***Turning on DIIS***
----------------------------
! ITERATION 2 !
----------------------------
Total Energy : -438.035154806598 Eh
Energy Change : -0.009592793745 Eh
MAX-DP : 0.026900560947
RMS-DP : 0.001659310654
Actual Damping : 0.0000
Actual Level Shift : 0.2500 Eh
Int. Num. El. : 25.00000041 (UP= 13.00000036 DN= 12.00000005)
Exchange : -24.81195227
Correlation : -1.18377078
DIIS-Error : 0.020718471261
.
.
.
.
----------------------------
! ITERATION 11 !
----------------------------
Total Energy : -438.055756946476 Eh
Energy Change : -0.000000000129 Eh
MAX-DP : 0.000001618701
RMS-DP : 0.000000101292
Actual Damping : 0.0000
Actual Level Shift : 0.0000 Eh
Int. Num. El. : 25.00000038 (UP= 13.00000034 DN= 12.00000004)
Exchange : -24.79106915
Correlation : -1.18230014
DIIS-Error : 0.000000195509
DIIS coefficients:
-0.00007 -0.00456 -0.01658 0.23888 0.78233
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -438.05575695 Eh -11920.10315 eV
Components:
Nuclear Repulsion : 48.11883953 Eh 1309.38019 eV
Electronic Energy : -486.17459647 Eh -13229.48334 eV
One Electron Energy: -698.31541967 Eh -19002.12862 eV
Two Electron Energy: 212.14082320 Eh 5772.64527 eV
Virial components:
Potential Energy : -875.06721605 Eh -23811.78952 eV
Kinetic Energy : 437.01145911 Eh 11891.68636 eV
Virial Ratio : 2.00238963
DFT components:
N(Alpha) : 13.000000337203 electrons
N(Beta) : 12.000000042068 electrons
N(Total) : 25.000000379271 electrons
E(X) : -24.791068930002 Eh
E(C) : -1.182300112307 Eh
E(XC) : -25.973369042309 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.9213e-11 Tolerance : 1.0000e-09
Last MAX-Density change ... 1.2099e-06 Tolerance : 1.0000e-08
Last RMS-Density change ... 7.3896e-08 Tolerance : 1.0000e-09
Last DIIS Error ... 1.1465e-07 Tolerance : 1.0000e-08
**** THE GBW FILE WAS UPDATED (/scr1/zipse/20231/thi_05.gbw) ****
**** DENSITY FILE WAS UPDATED (/scr1/zipse/20231/thi_05.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (/scr1/zipse/20231/thi_05.en.tmp) ****
----------------------
UHF SPIN CONTAMINATION
----------------------
Warning: in a DFT calculation there is little theoretical justification to
calculate as in Hartree-Fock theory. We will do it anyways
but you should keep in mind that the values have only limited relevance
Expectation value of : 0.752485
Ideal value S*(S+1) for S=0.5 : 0.750000
Deviation : 0.002485
The converged orbitals are described next, separated in spin-up (alpha) and spin-down (beta) orbitals. The first block of orbital coefficients describes alpha orbitals 0 - 37, and the second set describes the corresponding beta orbitals.
----------------
ORBITAL ENERGIES
----------------
SPIN UP ORBITALS
NO OCC E(Eh) E(eV) Irrep
0 1.0000 -88.874158 -2418.3888 1-A'
1 1.0000 -10.214589 -277.9531 2-A'
2 1.0000 -7.948985 -216.3029 3-A'
3 1.0000 -5.919169 -161.0688 4-A'
4 1.0000 -5.910051 -160.8207 5-A'
5 1.0000 -5.900645 -160.5647 1-A"
6 1.0000 -0.781443 -21.2642 6-A'
7 1.0000 -0.632665 -17.2157 7-A'
8 1.0000 -0.443245 -12.0613 8-A'
9 1.0000 -0.437659 -11.9093 2-A"
10 1.0000 -0.369727 -10.0608 9-A'
11 1.0000 -0.284112 -7.7311 10-A'
12 1.0000 -0.242908 -6.6099 3-A"
13 0.0000 0.045073 1.2265 11-A'
14 0.0000 0.116206 3.1621 12-A'
15 0.0000 0.139075 3.7844 13-A'
16 0.0000 0.146883 3.9969 4-A"
17 0.0000 0.318666 8.6713 14-A'
18 0.0000 0.357199 9.7199 15-A'
19 0.0000 0.363119 9.8810 16-A'
20 0.0000 0.383316 10.4306 5-A"
21 0.0000 0.501846 13.6559 17-A'
22 0.0000 0.516015 14.0415 6-A"
23 0.0000 0.580816 15.8048 18-A'
24 0.0000 0.739557 20.1244 19-A'
25 0.0000 0.746642 20.3172 7-A"
26 0.0000 0.794292 21.6138 20-A'
27 0.0000 0.825100 22.4521 8-A"
28 0.0000 0.836165 22.7532 21-A'
29 0.0000 0.863697 23.5024 9-A"
30 0.0000 0.866322 23.5738 22-A'
31 0.0000 0.999685 27.2028 23-A'
32 0.0000 1.200433 32.6654 24-A'
33 0.0000 1.357499 36.9394 10-A"
34 0.0000 1.367458 37.2104 25-A'
35 0.0000 1.895344 51.5749 26-A'
36 0.0000 1.961883 53.3855 11-A"
37 0.0000 1.963799 53.4377 27-A'
SPIN DOWN ORBITALS
NO OCC E(Eh) E(eV) Irrep
0 1.0000 -88.868768 -2418.2421 1-A'
1 1.0000 -10.214812 -277.9592 2-A'
2 1.0000 -7.943627 -216.1571 3-A'
3 1.0000 -5.906809 -160.7324 4-A'
4 1.0000 -5.901757 -160.5950 5-A'
5 1.0000 -5.897443 -160.4776 1-A"
6 1.0000 -0.765902 -20.8412 6-A'
7 1.0000 -0.605406 -16.4739 7-A'
8 1.0000 -0.436070 -11.8661 2-A"
9 1.0000 -0.431195 -11.7334 8-A'
10 1.0000 -0.358872 -9.7654 9-A'
11 1.0000 -0.229661 -6.2494 3-A"
12 0.0000 -0.151221 -4.1149 10-A'
13 0.0000 0.055102 1.4994 11-A'
14 0.0000 0.119553 3.2532 12-A'
15 0.0000 0.142852 3.8872 13-A'
16 0.0000 0.147447 4.0122 4-A"
17 0.0000 0.332064 9.0359 14-A'
18 0.0000 0.368350 10.0233 15-A'
19 0.0000 0.389147 10.5892 5-A"
20 0.0000 0.395385 10.7590 16-A'
21 0.0000 0.516602 14.0575 17-A'
22 0.0000 0.518195 14.1008 6-A"
23 0.0000 0.583778 15.8854 18-A'
24 0.0000 0.781405 21.2631 19-A'
25 0.0000 0.787847 21.4384 7-A"
26 0.0000 0.833885 22.6912 20-A'
27 0.0000 0.837418 22.7873 8-A"
28 0.0000 0.851455 23.1693 21-A'
29 0.0000 0.867708 23.6115 9-A"
30 0.0000 0.871546 23.7160 22-A'
31 0.0000 1.009861 27.4797 23-A'
32 0.0000 1.203895 32.7597 24-A'
33 0.0000 1.358308 36.9614 10-A"
34 0.0000 1.376886 37.4670 25-A'
35 0.0000 1.897856 51.6433 26-A'
36 0.0000 1.962227 53.3949 11-A"
37 0.0000 1.966899 53.5220 27-A'
------------------
MOLECULAR ORBITALS
------------------
0 1 2 3 4 5
-88.87416 -10.21459 -7.94898 -5.91917 -5.91005 -5.90065
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
-------- -------- -------- -------- -------- --------
0C 1s -0.000041 0.995290 -0.000163 0.000017 0.000236 -0.000000
0C 2s -0.000248 0.036590 -0.000999 0.000150 0.001594 -0.000000
0C 1pz 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000029
0C 1px 0.000130 0.000380 0.000795 -0.000020 -0.001173 0.000000
0C 1py 0.000010 -0.000122 0.000043 0.000050 -0.000038 -0.000000
0C 3s 0.000649 -0.029078 0.003022 -0.000536 -0.006457 0.000000
0C 2pz 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000651
0C 2px 0.000027 -0.000959 -0.000362 -0.000068 -0.002526 0.000000
0C 2py -0.000068 0.000425 -0.000357 0.000683 0.000379 -0.000000
0C 1dz2 -0.000213 0.000228 -0.000904 0.000127 0.001060 -0.000000
0C 1dxz 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000577
0C 1dyz 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000082
0C 1dx2y2 0.000350 -0.000328 0.001453 0.000043 -0.001753 -0.000000
0C 1dxy 0.000002 -0.000025 0.000009 0.000615 -0.000019 -0.000000
1S 1s 0.996620 -0.000008 0.280869 0.000016 0.001934 -0.000000
1S 2s 0.012504 0.000051 -1.026910 -0.000055 -0.007271 -0.000000
1S 1pz -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.991321
1S 1px -0.000115 -0.000003 0.006245 -0.027308 -0.990182 0.000000
1S 1py 0.000000 0.000006 -0.000139 -0.990557 0.027333 0.000000
1S 3s -0.004266 0.000119 -0.037143 0.000065 0.001122 0.000000
1S 2pz -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.028933
1S 2px 0.000337 -0.000738 0.002049 -0.000923 -0.031947 0.000000
1S 2py 0.000003 -0.000032 0.000007 -0.030195 0.000803 0.000000
1S 4s 0.002128 0.004664 0.013963 0.000046 0.002241 0.000000
1S 3pz 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.008107
1S 3px -0.000243 -0.003052 -0.001715 0.000226 0.007367 0.000000
1S 3py 0.000001 0.000062 0.000008 0.008570 -0.000235 -0.000000
1S 1dz2 0.000059 0.000049 0.000853 -0.000005 -0.000911 -0.000000
1S 1dxz -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000584
1S 1dyz -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000004
1S 1dx2y2 -0.000104 -0.000077 -0.000141 0.000067 0.001606 -0.000000
1S 1dxy -0.000002 0.000001 -0.000029 0.000574 -0.000013 -0.000000
2H 1s 0.000059 -0.000613 0.000194 -0.000075 0.000220 0.000000
2H 2s -0.000381 0.005237 -0.002126 0.001790 0.001797 0.000000
3H 1s 0.000069 -0.000715 0.000266 0.000101 0.000113 -0.000151
3H 2s -0.000305 0.005067 -0.001755 -0.000667 0.001462 0.001360
4H 1s 0.000069 -0.000715 0.000266 0.000101 0.000113 0.000151
4H 2s -0.000305 0.005067 -0.001755 -0.000667 0.001462 -0.001360
6 7 8 9 10 11
-0.78144 -0.63267 -0.44324 -0.43766 -0.36973 -0.28411
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
-------- -------- -------- -------- -------- --------
0C 1s -0.154098 -0.124135 -0.006146 0.000000 -0.019390 0.000759
0C 2s 0.295780 0.245034 0.012654 -0.000000 0.034981 -0.001941
0C 1pz -0.000000 -0.000000 -0.000000 0.445301 0.000000 0.000000
0C 1px 0.053285 -0.159909 -0.022324 0.000000 0.375976 -0.000895
0C 1py -0.008506 -0.009367 0.431074 -0.000000 0.017549 -0.146894
0C 3s 0.281521 0.263402 0.017043 -0.000000 0.124074 -0.001115
0C 2pz -0.000000 -0.000000 -0.000000 0.224181 0.000000 0.000000
0C 2px 0.017356 -0.053721 -0.013508 0.000000 0.230564 -0.003728
0C 2py -0.001787 -0.004357 0.219105 -0.000000 0.010631 -0.063970
0C 1dz2 -0.003274 0.007724 0.020703 -0.000000 -0.009581 -0.008932
0C 1dxz -0.000000 0.000000 -0.000000 -0.012488 0.000000 0.000000
0C 1dyz -0.000000 0.000000 -0.000000 0.020225 0.000000 0.000000
0C 1dx2y2 0.003196 -0.013487 0.014103 -0.000000 0.015484 -0.006911
0C 1dxy -0.000705 -0.000179 -0.007407 -0.000000 -0.000433 0.025399
1S 1s 0.051469 -0.058918 0.000988 0.000000 -0.019382 -0.000153
1S 2s -0.234517 0.268020 -0.004461 0.000000 0.092236 0.000613
1S 1pz 0.000000 -0.000000 -0.000000 -0.060632 -0.000000 -0.000000
1S 1px 0.054032 0.016499 -0.004462 -0.000000 0.207870 -0.006192
1S 1py 0.000355 0.001049 -0.081161 -0.000000 -0.006980 -0.265763
1S 3s 0.475496 -0.564566 0.010092 0.000000 -0.182538 -0.001867
1S 2pz 0.000000 -0.000000 -0.000000 0.151906 -0.000000 0.000000
1S 2px -0.125816 -0.036412 0.010773 -0.000000 -0.531745 0.016611
1S 2py -0.000822 -0.002636 0.207708 -0.000000 0.018063 0.712728
1S 4s 0.141404 -0.251025 0.009645 0.000000 -0.249043 0.000780
1S 3pz 0.000000 -0.000000 -0.000000 0.052728 -0.000000 0.000000
1S 3px -0.000905 -0.003222 0.001465 -0.000000 -0.142484 0.007726
1S 3py -0.000415 -0.000244 0.075264 -0.000000 0.006991 0.390103
1S 1dz2 -0.024528 0.009657 0.001696 0.000000 -0.017595 -0.001338
1S 1dxz 0.000000 -0.000000 0.000000 -0.027409 0.000000 0.000000
1S 1dyz -0.000000 -0.000000 0.000000 0.001501 -0.000000 -0.000000
1S 1dx2y2 0.014619 0.019805 -0.000337 0.000000 0.049991 -0.001491
1S 1dxy 0.000740 -0.000079 -0.030170 -0.000000 -0.002581 -0.002172
2H 1s 0.095895 0.123177 -0.252706 0.000000 -0.071788 0.124065
2H 2s 0.018637 0.047843 -0.186159 0.000000 -0.071508 0.154611
3H 1s 0.088328 0.118994 0.126099 0.223855 -0.068338 -0.057878
3H 2s 0.012588 0.046335 0.089669 0.160819 -0.065454 -0.073786
4H 1s 0.088328 0.118994 0.126099 -0.223855 -0.068338 -0.057878
4H 2s 0.012588 0.046335 0.089669 -0.160819 -0.065454 -0.073786
12 13 14 15 16 17
-0.24291 0.04507 0.11621 0.13907 0.14688 0.31867
1.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------- -------- -------- -------- -------- --------
0C 1s 0.000000 0.131733 0.084824 0.023166 0.000000 -0.022083
0C 2s -0.000000 -0.178622 -0.062855 -0.024959 0.000000 0.092379
0C 1pz -0.112851 0.000000 -0.000000 0.000000 0.392868 0.000000
0C 1px 0.000000 -0.282380 0.347050 0.101547 -0.000000 -0.187469
0C 1py -0.000000 -0.002636 0.107603 -0.374370 -0.000000 -0.030196
0C 3s 0.000000 -1.646484 -1.709569 -0.428412 -0.000000 0.040558
0C 2pz -0.027991 0.000000 0.000000 -0.000000 1.381010 -0.000000
0C 2px -0.000000 -0.592935 0.825664 0.287267 0.000000 -0.402312
0C 2py -0.000000 0.012715 0.364286 -1.281067 0.000000 -0.026316
0C 1dz2 0.000000 -0.002033 0.010645 0.015127 -0.000000 0.030780
0C 1dxz 0.028534 -0.000000 -0.000000 0.000000 0.014170 0.000000
0C 1dyz -0.008044 -0.000000 0.000000 0.000000 -0.015960 0.000000
0C 1dx2y2 0.000000 0.006287 -0.023701 0.003696 -0.000000 -0.054347
0C 1dxy 0.000000 0.000429 0.002237 -0.015043 -0.000000 -0.001223
1S 1s 0.000000 0.016600 -0.024898 -0.004451 0.000000 -0.069355
1S 2s 0.000000 -0.088932 0.073476 0.013920 0.000000 0.086507
1S 1pz -0.263098 -0.000000 0.000000 -0.000000 0.000052 -0.000000
1S 1px 0.000000 0.142364 -0.068387 -0.011575 -0.000000 0.055095
1S 1py -0.000000 -0.003039 -0.001090 0.003398 0.000000 0.015883
1S 3s 0.000000 0.140758 -0.429178 -0.074724 0.000000 -1.650069
1S 2pz 0.697456 -0.000000 0.000000 -0.000000 0.019849 -0.000000
1S 2px 0.000000 -0.399906 0.205314 0.035063 -0.000000 -0.177643
1S 2py 0.000000 0.008614 0.007231 -0.028927 -0.000000 -0.063962
1S 4s 0.000000 0.744344 0.036764 -0.051135 -0.000000 2.178666
1S 3pz 0.419148 -0.000000 -0.000000 -0.000000 -0.302109 0.000000
1S 3px 0.000000 -1.007975 0.323353 0.119911 0.000000 -0.369114
1S 3py 0.000000 0.008711 -0.064923 0.270975 0.000000 0.068568
1S 1dz2 -0.000000 0.049818 -0.017748 0.020666 0.000000 0.070886
1S 1dxz -0.006709 0.000000 -0.000000 0.000000 -0.078511 0.000000
1S 1dyz -0.001362 -0.000000 -0.000000 -0.000000 -0.027334 0.000000
1S 1dx2y2 -0.000000 -0.119336 0.035987 0.031513 -0.000000 -0.107717
1S 1dxy 0.000000 0.002996 -0.017910 0.078279 -0.000000 0.002825
2H 1s 0.000000 0.012403 0.070332 -0.115798 -0.000000 -0.017412
2H 2s 0.000000 0.359988 1.403207 -1.365573 -0.000000 -0.431906
3H 1s -0.092165 0.021172 0.019414 0.072763 -0.100969 -0.024212
3H 2s -0.134537 0.339228 0.818545 1.084934 -1.501067 -0.373982
4H 1s 0.092165 0.021172 0.019414 0.072763 0.100969 -0.024212
4H 2s 0.134537 0.339228 0.818545 1.084934 1.501067 -0.373982
18 19 20 21 22 23
0.35720 0.36312 0.38332 0.50185 0.51602 0.58082
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------- -------- -------- -------- -------- --------
0C 1s 0.007919 -0.030872 -0.000000 -0.002506 0.000000 -0.029700
0C 2s -0.046554 0.196922 0.000000 0.030852 -0.000000 0.137153
0C 1pz -0.000000 0.000000 -0.044322 -0.000000 0.683680 0.000000
0C 1px -0.007871 -0.021334 0.000000 -0.034953 0.000000 0.833796
0C 1py -0.028081 -0.043019 -0.000000 0.685252 -0.000000 0.033650
0C 3s 0.116999 -0.364375 0.000000 -0.031753 0.000000 -0.076281
0C 2pz 0.000000 -0.000000 -0.027411 0.000000 -1.265009 -0.000000
0C 2px -0.015013 0.041449 0.000000 0.098578 -0.000000 -2.029620
0C 2py -0.031391 -0.015864 0.000000 -1.181726 0.000000 -0.071565
0C 1dz2 0.005289 0.065689 -0.000000 0.096021 0.000000 -0.047146
0C 1dxz 0.000000 -0.000000 0.011577 -0.000000 -0.123550 -0.000000
0C 1dyz -0.000000 0.000000 0.025579 -0.000000 0.105177 -0.000000
0C 1dx2y2 0.043443 -0.101198 -0.000000 0.047908 -0.000000 0.084284
0C 1dxy 0.012349 0.003952 0.000000 -0.111273 -0.000000 0.002751
1S 1s -0.002827 -0.003806 -0.000000 -0.001355 -0.000000 -0.015552
1S 2s 0.009366 -0.015947 -0.000000 0.001090 -0.000000 0.016875
1S 1pz 0.000000 0.000000 -0.291914 -0.000000 -0.011714 -0.000000
1S 1px 0.084550 -0.261377 0.000000 -0.008352 0.000000 -0.088255
1S 1py -0.272604 -0.083747 0.000000 -0.009755 -0.000000 -0.002383
1S 3s -0.046785 -0.164582 0.000000 -0.035449 -0.000000 -0.365806
1S 2pz 0.000000 0.000000 1.183911 -0.000000 0.022010 0.000000
1S 2px -0.343389 1.076795 0.000000 0.041654 0.000000 0.250975
1S 2py 1.112283 0.343715 0.000000 0.017448 -0.000000 0.010979
1S 4s 0.005398 0.379889 -0.000000 -0.002492 0.000000 1.536202
1S 3pz -0.000000 -0.000000 -1.279341 0.000000 0.350596 0.000000
1S 3px 0.419649 -1.417207 0.000000 -0.020840 -0.000000 -1.173581
1S 3py -1.229738 -0.392568 -0.000000 0.328710 0.000000 0.002071
1S 1dz2 0.000637 0.046387 -0.000000 0.024966 0.000000 -0.081187
1S 1dxz -0.000000 -0.000000 -0.037921 -0.000000 0.362139 -0.000000
1S 1dyz -0.000000 -0.000000 0.010672 0.000000 0.027373 0.000000
1S 1dx2y2 0.026702 -0.088903 -0.000000 0.006125 -0.000000 0.200328
1S 1dxy -0.038408 -0.016291 -0.000000 0.374677 -0.000000 0.010691
2H 1s -0.086147 0.050891 -0.000000 -0.401343 -0.000000 -0.267608
2H 2s -0.168510 -0.379265 -0.000000 0.016372 -0.000000 -0.406060
3H 1s 0.022625 0.058976 0.062564 0.216577 0.358444 -0.252814
3H 2s 0.147962 -0.162677 0.196609 -0.011514 0.049393 -0.423769
4H 1s 0.022625 0.058976 -0.062564 0.216577 -0.358444 -0.252814
4H 2s 0.147962 -0.162677 -0.196609 -0.011514 -0.049393 -0.423769
24 25 26 27 28 29
0.73956 0.74664 0.79429 0.82510 0.83617 0.86370
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------- -------- -------- -------- -------- --------
0C 1s 0.003558 0.000000 -0.000582 0.000000 -0.002625 0.000000
0C 2s -0.032222 0.000000 0.003502 0.000000 0.116918 -0.000000
0C 1pz 0.000000 0.251403 0.000000 -0.791891 0.000000 0.409250
0C 1px -0.084343 -0.000000 -0.112146 -0.000000 -0.138826 -0.000000
0C 1py 0.371010 0.000000 -0.468961 0.000000 -0.671783 -0.000000
0C 3s -0.004429 0.000000 -0.072342 -0.000000 -0.325809 0.000000
0C 2pz 0.000000 -0.431681 -0.000000 1.762577 -0.000000 -0.242898
0C 2px 0.084586 -0.000000 0.072603 0.000000 0.141668 -0.000000
0C 2py -0.712988 0.000000 1.278684 -0.000000 0.908712 0.000000
0C 1dz2 0.046265 -0.000000 -0.102499 0.000000 0.248607 -0.000000
0C 1dxz -0.000000 0.105682 -0.000000 -0.284391 0.000000 -0.041627
0C 1dyz -0.000000 0.050256 -0.000000 0.004858 0.000000 -0.355838
0C 1dx2y2 0.033777 -0.000000 -0.029404 0.000000 0.205256 -0.000000
0C 1dxy 0.154348 -0.000000 -0.243423 0.000000 -0.039604 -0.000000
1S 1s 0.001792 0.000000 0.001472 -0.000000 -0.000715 -0.000000
1S 2s -0.011581 0.000000 -0.005205 -0.000000 0.001130 -0.000000
1S 1pz 0.000000 0.006500 -0.000000 -0.004366 0.000000 -0.024189
1S 1px -0.001436 -0.000000 -0.002379 -0.000000 -0.010580 -0.000000
1S 1py 0.010213 0.000000 -0.014338 -0.000000 0.020372 -0.000000
1S 3s 0.005346 -0.000000 0.020671 0.000000 -0.018081 0.000000
1S 2pz -0.000000 -0.019172 0.000000 -0.000308 -0.000000 0.121775
1S 2px 0.019298 0.000000 0.017861 -0.000000 0.051910 -0.000000
1S 2py -0.033522 -0.000000 0.053022 0.000000 -0.109788 0.000000
1S 4s -0.000238 0.000000 -0.044547 -0.000000 -0.024572 0.000000
1S 3pz -0.000000 0.061039 0.000000 -0.219913 -0.000000 -0.210403
1S 3px -0.029484 0.000000 -0.004869 0.000000 -0.036209 -0.000000
1S 3py 0.119414 0.000000 -0.254146 0.000000 0.109550 0.000000
1S 1dz2 0.703415 0.000000 0.382129 0.000000 0.021723 0.000000
1S 1dxz 0.000000 -0.197714 0.000000 0.548820 0.000000 0.607876
1S 1dyz 0.000000 0.940071 0.000000 0.333516 -0.000000 0.021857
1S 1dx2y2 0.468116 0.000000 0.332876 0.000000 0.167499 0.000000
1S 1dxy -0.360279 0.000000 0.684640 0.000000 -0.321025 -0.000000
2H 1s 0.150766 0.000000 -0.032198 0.000000 -0.792327 0.000000
2H 2s -0.525268 -0.000000 0.846381 0.000000 1.542710 -0.000000
3H 1s -0.078617 -0.125393 -0.062933 0.275811 0.276605 -0.568809
3H 2s 0.273881 0.316889 -0.316849 -1.275406 -0.541007 0.763921
4H 1s -0.078617 0.125393 -0.062933 -0.275811 0.276605 0.568809
4H 2s 0.273881 -0.316889 -0.316849 1.275406 -0.541007 -0.763921
30 31 32 33 34 35
0.86632 0.99968 1.20043 1.35750 1.36746 1.89534
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------- -------- -------- -------- -------- --------
0C 1s 0.031812 -0.058297 0.115316 0.000000 -0.012560 0.023183
0C 2s -0.454956 1.463641 1.862217 0.000000 -0.153431 0.458073
0C 1pz 0.000000 0.000000 0.000000 -0.115280 0.000000 -0.000000
0C 1px 0.725123 0.072635 0.128724 0.000000 -0.018691 0.006242
0C 1py -0.176711 -0.033257 0.016782 -0.000000 0.112504 0.008262
0C 3s 1.128601 -2.374812 -4.713630 -0.000000 0.410079 -0.985963
0C 2pz -0.000000 0.000000 0.000000 0.542783 0.000000 -0.000000
0C 2px -0.855617 0.452259 -0.551829 0.000000 0.079516 -1.109803
0C 2py 0.346562 0.081775 0.048890 -0.000000 -0.479093 0.034881
0C 1dz2 0.153607 0.017883 -0.127826 0.000000 -0.404127 0.655588
0C 1dxz 0.000000 -0.000000 0.000000 0.745327 0.000000 0.000000
0C 1dyz -0.000000 -0.000000 0.000000 0.589672 -0.000000 0.000000
0C 1dx2y2 -0.133990 -0.018764 0.108626 0.000000 -0.232842 -0.983055
0C 1dxy -0.049691 0.008758 -0.063380 -0.000000 -0.836698 -0.058410
1S 1s 0.003727 0.012198 -0.002724 0.000000 -0.000213 0.017935
1S 2s -0.005735 0.008824 -0.041796 0.000000 0.005051 -0.081775
1S 1pz 0.000000 -0.000000 0.000000 0.020961 0.000000 0.000000
1S 1px 0.032633 0.024087 0.044403 0.000000 -0.007563 0.137333
1S 1py 0.003324 0.001560 0.000825 -0.000000 -0.022668 -0.002167
1S 3s 0.092876 0.397364 -0.207692 -0.000000 0.009534 0.261729
1S 2pz -0.000000 0.000000 -0.000000 -0.053869 -0.000000 -0.000000
1S 2px -0.184114 -0.201564 -0.256493 0.000000 0.039251 -0.650680
1S 2py -0.019409 -0.007577 -0.006632 0.000000 0.059252 0.008100
1S 4s 0.220011 -0.497658 1.546990 -0.000000 -0.147470 0.838299
1S 3pz -0.000000 -0.000000 -0.000000 -0.201959 -0.000000 0.000000
1S 3px 0.014013 0.435009 -1.024014 0.000000 0.093925 -0.441607
1S 3py -0.010465 0.008179 0.021246 0.000000 0.192681 -0.003364
1S 1dz2 0.364671 0.378868 -0.235785 -0.000000 0.052653 -0.310266
1S 1dxz 0.000000 0.000000 0.000000 0.473546 0.000000 0.000000
1S 1dyz 0.000000 0.000000 -0.000000 -0.045640 0.000000 -0.000000
1S 1dx2y2 -0.338344 -0.531714 0.401060 -0.000000 -0.031455 0.520878
1S 1dxy 0.005579 0.007290 -0.029268 -0.000000 -0.468322 -0.015022
2H 1s 0.303910 -0.330736 0.568188 0.000000 -0.129488 -0.200815
2H 2s -0.262467 0.957569 0.479258 0.000000 -0.224670 -0.014353
3H 1s 0.522581 -0.311459 0.515647 -0.081847 -0.026721 -0.281854
3H 2s -0.891413 0.881193 0.505254 -0.202231 0.064178 -0.032126
4H 1s 0.522581 -0.311459 0.515647 0.081847 -0.026721 -0.281854
4H 2s -0.891413 0.881193 0.505254 0.202231 0.064178 -0.032126
36 37
1.96188 1.96380
0.00000 0.00000
-------- --------
0C 1s 0.000000 -0.002728
0C 2s -0.000000 -0.007026
0C 1pz -0.172954 0.000000
0C 1px -0.000000 -0.009045
0C 1py -0.000000 0.162820
0C 3s 0.000000 0.043094
0C 2pz -0.716434 0.000000
0C 2px -0.000000 0.002626
0C 2py -0.000000 0.678740
0C 1dz2 -0.000000 0.852623
0C 1dxz 0.772592 0.000000
0C 1dyz -0.934999 0.000000
0C 1dx2y2 -0.000000 0.611751
0C 1dxy -0.000000 -0.618034
1S 1s 0.000000 -0.000857
1S 2s 0.000000 0.005437
1S 1pz 0.012856 0.000000
1S 1px -0.000000 -0.007012
1S 1py -0.000000 -0.007686
1S 3s 0.000000 -0.007352
1S 2pz -0.044504 -0.000000
1S 2px -0.000000 0.029308
1S 2py 0.000000 0.026301
1S 4s -0.000000 -0.028125
1S 3pz 0.143379 -0.000000
1S 3px 0.000000 0.017055
1S 3py 0.000000 -0.137892
1S 1dz2 0.000000 -0.026500
1S 1dxz 0.037703 0.000000
1S 1dyz 0.047629 -0.000000
1S 1dx2y2 0.000000 -0.059818
1S 1dxy -0.000000 0.000152
2H 1s -0.000000 1.013394
2H 2s 0.000000 -0.048674
3H 1s 0.883359 -0.510105
3H 2s -0.015668 0.028256
4H 1s -0.883359 -0.510105
4H 2s 0.015668 0.028256
0 1 2 3 4 5
-88.86877 -10.21481 -7.94363 -5.90681 -5.90176 -5.89744
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
-------- -------- -------- -------- -------- --------
0C 1s -0.000041 -0.995288 -0.000166 0.000231 0.000013 -0.000000
0C 2s -0.000247 -0.036595 -0.001025 0.001612 0.000122 -0.000000
0C 1pz 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000029
0C 1px 0.000129 -0.000405 0.000800 -0.001133 0.000001 0.000000
0C 1py 0.000010 0.000123 0.000044 -0.000035 0.000049 -0.000000
0C 3s 0.000646 0.029073 0.003128 -0.006415 -0.000418 0.000000
0C 2pz 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000629
0C 2px 0.000027 0.000952 -0.000272 -0.002494 -0.000027 0.000000
0C 2py -0.000067 -0.000433 -0.000361 0.000383 0.000624 -0.000000
0C 1dz2 -0.000212 -0.000226 -0.000914 0.001043 0.000107 -0.000000
0C 1dxz 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000564
0C 1dyz 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000081
0C 1dx2y2 0.000349 0.000296 0.001486 -0.001709 0.000071 -0.000000
0C 1dxy 0.000002 0.000024 0.000010 -0.000009 0.000577 -0.000000
1S 1s 0.996629 0.000008 0.280894 0.001887 -0.000018 -0.000000
1S 2s 0.012474 -0.000051 -1.027099 -0.007097 0.000073 -0.000000
1S 1pz -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.991376
1S 1px -0.000114 0.000005 0.006108 -0.990563 -0.010834 0.000000
1S 1py 0.000000 -0.000006 -0.000147 0.010850 -0.991018 0.000000
1S 3s -0.004246 -0.000115 -0.036533 0.001066 0.000052 0.000000
1S 2pz -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.028764
1S 2px 0.000335 0.000730 0.002018 -0.031760 -0.000383 0.000000
1S 2py 0.000003 0.000032 0.000011 0.000301 -0.029781 0.000000
1S 4s 0.002120 -0.004663 0.013758 0.002206 0.000006 0.000000
1S 3pz 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.008102
1S 3px -0.000242 0.003051 -0.001605 0.007393 0.000105 0.000000
1S 3py 0.000001 -0.000061 0.000007 -0.000093 0.008613 -0.000000
1S 1dz2 0.000057 -0.000051 0.000527 -0.000875 0.000007 -0.000000
1S 1dxz -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000541
1S 1dyz -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000002
1S 1dx2y2 -0.000107 0.000085 -0.000744 0.001547 0.000034 -0.000000
1S 1dxy -0.000001 -0.000002 -0.000004 -0.000004 0.000518 -0.000000
2H 1s 0.000059 0.000617 0.000193 0.000230 -0.000084 0.000000
2H 2s -0.000380 -0.005244 -0.002117 0.001814 0.001741 0.000000
3H 1s 0.000069 0.000716 0.000260 0.000116 0.000101 -0.000152
3H 2s -0.000303 -0.005065 -0.001730 0.001457 -0.000686 0.001349
4H 1s 0.000069 0.000716 0.000260 0.000116 0.000101 0.000152
4H 2s -0.000303 -0.005065 -0.001730 0.001457 -0.000686 -0.001349
6 7 8 9 10 11
-0.76590 -0.60541 -0.43607 -0.43120 -0.35887 -0.22966
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
-------- -------- -------- -------- -------- --------
0C 1s -0.169155 0.103607 -0.000000 0.003618 -0.021822 0.000000
0C 2s 0.324305 -0.208024 0.000000 -0.007626 0.043243 -0.000000
0C 1pz -0.000000 0.000000 -0.448202 0.000000 0.000000 -0.106762
0C 1px 0.045626 0.186503 -0.000000 0.024436 0.376458 0.000000
0C 1py -0.008129 0.004946 0.000000 -0.446905 0.024561 -0.000000
0C 3s 0.323962 -0.210714 0.000000 -0.008840 0.127549 0.000000
0C 2pz -0.000000 0.000000 -0.226846 0.000000 0.000000 -0.021785
0C 2px 0.022236 0.077105 -0.000000 0.014823 0.228355 -0.000000
0C 2py -0.003455 0.001344 0.000000 -0.233956 0.016457 -0.000000
0C 1dz2 -0.002720 -0.009176 0.000000 -0.021332 -0.009517 0.000000
0C 1dxz -0.000000 -0.000000 0.012228 0.000000 0.000000 0.029393
0C 1dyz -0.000000 -0.000000 -0.020113 0.000000 0.000000 -0.007830
0C 1dx2y2 0.003285 0.014664 0.000000 -0.014495 0.015471 0.000000
0C 1dxy -0.000799 0.000278 0.000000 0.007255 -0.000481 0.000000
1S 1s 0.043420 0.062968 -0.000000 -0.001910 -0.022462 0.000000
1S 2s -0.198383 -0.287032 -0.000000 0.008596 0.106400 0.000000
1S 1pz 0.000000 0.000000 0.056553 0.000000 -0.000000 -0.261155
1S 1px 0.055499 -0.005589 0.000000 0.006489 0.204009 0.000000
1S 1py 0.000148 -0.000416 0.000000 0.048536 -0.006453 -0.000000
1S 3s 0.396697 0.599337 -0.000000 -0.019474 -0.211902 0.000000
1S 2pz 0.000000 0.000000 -0.140491 0.000000 -0.000000 0.689013
1S 2px -0.127487 0.010764 0.000000 -0.015408 -0.518951 0.000000
1S 2py -0.000132 0.001053 0.000000 -0.116623 0.016281 0.000000
1S 4s 0.103836 0.249815 -0.000000 -0.014763 -0.261594 0.000000
1S 3pz 0.000000 0.000000 -0.048725 0.000000 -0.000000 0.430142
1S 3px 0.006446 0.015385 0.000000 -0.003300 -0.148442 0.000000
1S 3py -0.000482 -0.000333 0.000000 -0.042359 0.006263 0.000000
1S 1dz2 -0.014138 0.002152 -0.000000 -0.002472 -0.024543 -0.000000
1S 1dxz 0.000000 0.000000 0.026741 0.000000 -0.000000 -0.005590
1S 1dyz -0.000000 0.000000 -0.001542 -0.000000 -0.000000 -0.001260
1S 1dx2y2 0.032195 0.009636 -0.000000 0.000175 0.036349 -0.000000
1S 1dxy -0.000066 -0.000745 0.000000 0.027971 -0.002399 0.000000
2H 1s 0.104632 -0.108566 -0.000000 0.257659 -0.070393 0.000000
2H 2s 0.020865 -0.046251 -0.000000 0.194571 -0.072641 0.000000
3H 1s 0.099716 -0.112733 -0.223491 -0.129355 -0.063377 -0.089816
3H 2s 0.018568 -0.045554 -0.161014 -0.095096 -0.065328 -0.136351
4H 1s 0.099716 -0.112733 0.223491 -0.129355 -0.063377 0.089816
4H 2s 0.018568 -0.045554 0.161014 -0.095096 -0.065328 0.136351
12 13 14 15 16 17
-0.15122 0.05510 0.11955 0.14285 0.14745 0.33206
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------- -------- -------- -------- -------- --------
0C 1s -0.000293 -0.136592 0.077348 0.019653 -0.000000 -0.020000
0C 2s 0.000001 0.185004 -0.053126 -0.019952 -0.000000 0.080919
0C 1pz -0.000000 -0.000000 -0.000000 0.000000 -0.393593 0.000000
0C 1px -0.003023 0.254991 0.359813 0.108159 0.000000 -0.196921
0C 1py -0.094714 0.005302 0.105363 -0.378712 0.000000 -0.029070
0C 3s 0.004713 1.748359 -1.613689 -0.378301 0.000000 0.036336
0C 2pz -0.000000 -0.000000 0.000000 -0.000000 -1.378498 -0.000000
0C 2px -0.006684 0.541221 0.870439 0.301470 -0.000000 -0.363842
0C 2py -0.016835 0.000900 0.358764 -1.277231 -0.000000 -0.024609
0C 1dz2 -0.007041 0.002120 0.010506 0.015684 0.000000 0.030815
0C 1dxz 0.000000 0.000000 -0.000000 0.000000 -0.014641 0.000000
0C 1dyz 0.000000 0.000000 0.000000 0.000000 0.015956 0.000000
0C 1dx2y2 -0.005537 -0.007310 -0.025624 0.003267 0.000000 -0.053648
0C 1dxy 0.029693 -0.000459 0.001991 -0.013850 0.000000 -0.001173
1S 1s -0.000078 -0.017107 -0.025819 -0.005097 -0.000000 -0.069094
1S 2s 0.000340 0.092944 0.081386 0.017834 -0.000000 0.086544
1S 1pz -0.000000 0.000000 0.000000 -0.000000 -0.000606 0.000000
1S 1px -0.005662 -0.137988 -0.076827 -0.014608 0.000000 0.061749
1S 1py -0.252576 0.003630 -0.000118 -0.000601 -0.000000 0.009249
1S 3s -0.000874 -0.137555 -0.424626 -0.077830 -0.000000 -1.643359
1S 2pz 0.000000 0.000000 0.000000 -0.000000 -0.018129 -0.000000
1S 2px 0.014502 0.384759 0.228279 0.043226 0.000000 -0.202753
1S 2py 0.650609 -0.010232 0.004100 -0.017363 -0.000000 -0.035977
1S 4s 0.001046 -0.746166 -0.040401 -0.077307 0.000000 2.146879
1S 3pz 0.000000 0.000000 -0.000000 -0.000000 0.301300 0.000000
1S 3px 0.009519 0.994327 0.393299 0.147148 -0.000000 -0.320600
1S 3py 0.477025 -0.011838 -0.063444 0.271301 -0.000000 0.034231
1S 1dz2 -0.001214 -0.061931 -0.028778 0.014548 -0.000000 0.070909
1S 1dxz 0.000000 -0.000000 -0.000000 0.000000 0.076544 0.000000
1S 1dyz -0.000000 0.000000 -0.000000 -0.000000 0.023752 0.000000
1S 1dx2y2 -0.000993 0.096900 0.031241 0.027867 0.000000 -0.115926
1S 1dxy -0.004805 -0.003056 -0.014601 0.065632 0.000000 0.002580
2H 1s 0.101678 -0.011151 0.068103 -0.109627 0.000000 -0.017068
2H 2s 0.169323 -0.401482 1.386642 -1.386241 0.000000 -0.415457
3H 1s -0.048528 -0.020626 0.019929 0.070969 0.100307 -0.023110
3H 2s -0.082992 -0.411018 0.807879 1.075479 1.501803 -0.348774
4H 1s -0.048528 -0.020626 0.019929 0.070969 -0.100307 -0.023110
4H 2s -0.082992 -0.411018 0.807879 1.075479 -1.501803 -0.348774
18 19 20 21 22 23
0.36835 0.38915 0.39538 0.51660 0.51819 0.58378
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------- -------- -------- -------- -------- --------
0C 1s 0.031234 -0.000000 -0.003345 -0.001412 0.000000 -0.030304
0C 2s -0.198472 0.000000 0.028213 0.027658 -0.000000 0.141823
0C 1pz -0.000000 -0.042058 -0.000000 -0.000000 0.686963 0.000000
0C 1px 0.032241 0.000000 -0.014042 -0.045709 0.000000 0.842350
0C 1py 0.028760 -0.000000 -0.032207 0.705800 -0.000000 0.048009
0C 3s 0.381861 0.000000 -0.029838 -0.031824 0.000000 -0.074049
0C 2pz 0.000000 -0.029400 0.000000 0.000000 -1.280650 -0.000000
0C 2px -0.047703 0.000000 0.020671 0.134987 -0.000000 -2.033740
0C 2py 0.002913 0.000000 -0.046631 -1.271521 0.000000 -0.104054
0C 1dz2 -0.060927 -0.000000 0.031379 0.105420 0.000000 -0.044151
0C 1dxz 0.000000 0.011714 0.000000 -0.000000 -0.123240 -0.000000
0C 1dyz -0.000000 0.025918 -0.000000 -0.000000 0.105765 0.000000
0C 1dx2y2 0.113074 -0.000000 0.004734 0.051311 -0.000000 0.080844
0C 1dxy 0.001546 0.000000 0.016883 -0.101642 -0.000000 0.000768
1S 1s 0.003486 -0.000000 -0.002413 -0.001115 -0.000000 -0.017125
1S 2s 0.018481 -0.000000 0.000898 0.000875 -0.000000 0.020691
1S 1pz -0.000000 -0.294322 0.000000 -0.000000 -0.010612 -0.000000
1S 1px 0.273983 0.000000 -0.020175 -0.005987 0.000000 -0.090574
1S 1py -0.024916 0.000000 -0.302546 -0.005296 -0.000000 -0.003740
1S 3s 0.165202 0.000000 -0.065337 -0.029667 -0.000000 -0.395779
1S 2pz -0.000000 1.190443 0.000000 -0.000000 0.017303 0.000000
1S 2px -1.126532 0.000000 0.086185 0.033841 0.000000 0.257960
1S 2py 0.098109 0.000000 1.209019 -0.002655 -0.000000 0.015875
1S 4s -0.391522 -0.000000 0.088704 -0.028817 0.000000 1.565073
1S 3pz -0.000000 -1.274936 -0.000000 0.000000 0.359115 0.000000
1S 3px 1.472731 0.000000 -0.122490 0.003830 -0.000000 -1.177340
1S 3py -0.091441 -0.000000 -1.255218 0.372635 0.000000 0.005243
1S 1dz2 -0.051959 -0.000000 0.016914 0.029542 0.000000 -0.100991
1S 1dxz -0.000000 -0.035157 -0.000000 -0.000000 0.354953 -0.000000
1S 1dyz -0.000000 0.009386 -0.000000 0.000000 0.021491 -0.000000
1S 1dx2y2 0.084410 -0.000000 -0.006101 0.003084 -0.000000 0.172538
1S 1dxy -0.000128 -0.000000 -0.036957 0.315968 -0.000000 0.016245
2H 1s -0.079805 -0.000000 -0.060996 -0.403568 -0.000000 -0.270742
2H 2s 0.294123 -0.000000 -0.271454 -0.028930 -0.000000 -0.426936
3H 1s -0.047083 0.063350 0.046693 0.228337 0.359184 -0.245157
3H 2s 0.211569 0.194457 0.081070 0.021359 0.058629 -0.425452
4H 1s -0.047083 -0.063350 0.046693 0.228337 -0.359184 -0.245157
4H 2s 0.211569 -0.194457 0.081070 0.021359 -0.058629 -0.425452
24 25 26 27 28 29
0.78141 0.78785 0.83389 0.83742 0.85145 0.86771
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------- -------- -------- -------- -------- --------
0C 1s -0.000343 -0.000000 -0.002212 0.000000 0.000504 0.000000
0C 2s -0.026899 -0.000000 0.011527 0.000000 0.077374 -0.000000
0C 1pz -0.000000 -0.495820 0.000000 -0.692976 0.000000 0.353848
0C 1px 0.027241 0.000000 -0.008544 -0.000000 -0.040700 -0.000000
0C 1py 0.584848 0.000000 -0.410211 0.000000 -0.538207 -0.000000
0C 3s 0.083772 -0.000000 -0.013851 -0.000000 -0.209512 0.000000
0C 2pz 0.000000 0.991019 -0.000000 1.523604 -0.000000 -0.120754
0C 2px 0.004871 0.000000 -0.007917 0.000000 0.037562 -0.000000
0C 2py -1.151197 -0.000000 1.074332 -0.000000 0.604239 0.000000
0C 1dz2 0.028201 0.000000 -0.024306 -0.000000 0.287713 -0.000000
0C 1dxz -0.000000 -0.197153 -0.000000 -0.231317 0.000000 -0.064303
0C 1dyz -0.000000 -0.051696 -0.000000 0.055880 0.000000 -0.353461
0C 1dx2y2 -0.001966 0.000000 -0.005393 -0.000000 0.200687 -0.000000
0C 1dxy 0.241167 0.000000 -0.205847 0.000000 0.047345 -0.000000
1S 1s -0.000485 -0.000000 0.000166 -0.000000 -0.001030 -0.000000
1S 2s 0.001321 -0.000000 0.003682 -0.000000 0.002769 -0.000000
1S 1pz 0.000000 -0.007307 -0.000000 0.000158 0.000000 -0.023865
1S 1px 0.002082 0.000000 0.000134 -0.000000 -0.006478 -0.000000
1S 1py 0.011265 -0.000000 -0.007858 -0.000000 0.025547 -0.000000
1S 3s -0.007627 0.000000 0.019769 0.000000 -0.019358 0.000000
1S 2pz -0.000000 0.016940 0.000000 -0.017517 -0.000000 0.119116
1S 2px -0.008281 -0.000000 -0.004154 0.000000 0.027960 -0.000000
1S 2py -0.028772 0.000000 0.023347 -0.000000 -0.126267 0.000000
1S 4s -0.000738 -0.000000 -0.043232 -0.000000 0.015311 0.000000
1S 3pz -0.000000 -0.129508 0.000000 -0.164520 -0.000000 -0.221983
1S 3px 0.015392 0.000000 0.025232 0.000000 -0.035971 -0.000000
1S 3py 0.144169 -0.000000 -0.167747 -0.000000 0.157130 0.000000
1S 1dz2 0.563009 -0.000000 0.658075 0.000000 0.081053 0.000000
1S 1dxz -0.000000 0.369557 0.000000 0.398749 0.000000 0.644583
1S 1dyz 0.000000 -0.776058 0.000000 0.621481 -0.000000 0.083319
1S 1dx2y2 0.274345 -0.000000 0.394137 0.000000 0.122067 0.000000
1S 1dxy -0.478069 0.000000 0.486677 0.000000 -0.502283 -0.000000
2H 1s 0.315494 -0.000000 -0.090404 0.000000 -0.693309 0.000000
2H 2s -1.020392 0.000000 0.816524 0.000000 1.226845 -0.000000
3H 1s -0.127852 0.206917 0.009787 0.270957 0.307086 -0.546050
3H 2s 0.456503 -0.720069 -0.363050 -1.158783 -0.504463 0.667979
4H 1s -0.127852 -0.206917 0.009787 -0.270957 0.307086 0.546050
4H 2s 0.456503 0.720069 -0.363050 1.158783 -0.504463 -0.667979
30 31 32 33 34 35
0.87155 1.00986 1.20390 1.35831 1.37689 1.89786
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------- -------- -------- -------- -------- --------
0C 1s -0.034983 -0.053131 0.116405 0.000000 0.012401 0.023380
0C 2s 0.509670 1.495894 1.823807 0.000000 0.147787 0.460187
0C 1pz -0.000000 -0.000000 0.000000 -0.115838 -0.000000 0.000000
0C 1px -0.731348 0.098356 0.124300 0.000000 0.018854 0.004777
0C 1py 0.079859 -0.027972 0.018001 -0.000000 -0.112572 0.011003
0C 3s -1.220732 -2.463454 -4.651916 -0.000000 -0.397276 -0.992965
0C 2pz 0.000000 0.000000 0.000000 0.543499 -0.000000 -0.000000
0C 2px 0.877415 0.405267 -0.557818 0.000000 -0.080475 -1.110607
0C 2py -0.161052 0.063204 0.049155 -0.000000 0.487661 0.047198
0C 1dz2 -0.129992 0.019872 -0.130207 0.000000 0.400688 0.669153
0C 1dxz -0.000000 -0.000000 0.000000 0.744356 -0.000000 0.000000
0C 1dyz -0.000000 -0.000000 0.000000 0.587954 0.000000 0.000000
0C 1dx2y2 0.159210 -0.027037 0.112863 0.000000 0.229079 -0.971149
0C 1dxy 0.030007 0.009000 -0.060552 -0.000000 0.827572 -0.069994
1S 1s -0.004134 0.013428 -0.003726 0.000000 0.000294 0.017688
1S 2s 0.009314 0.003003 -0.039997 0.000000 -0.005310 -0.081128
1S 1pz -0.000000 -0.000000 0.000000 0.021441 -0.000000 0.000000
1S 1px -0.033597 0.026467 0.043420 0.000000 0.007639 0.138137
1S 1py -0.001828 0.001585 0.000926 -0.000000 0.024397 -0.002339
1S 3s -0.090344 0.411196 -0.230060 -0.000000 -0.008262 0.256971
1S 2pz -0.000000 0.000000 -0.000000 -0.055432 0.000000 -0.000000
1S 2px 0.185072 -0.215028 -0.249328 0.000000 -0.039434 -0.653163
1S 2py 0.010351 -0.007650 -0.006916 0.000000 -0.064434 0.008665
1S 4s -0.239813 -0.449999 1.564559 -0.000000 0.145273 0.843501
1S 3pz 0.000000 -0.000000 -0.000000 -0.201821 0.000000 0.000000
1S 3px -0.000369 0.402255 -1.033553 0.000000 -0.092128 -0.443443
1S 3py 0.004804 0.011536 0.020485 0.000000 -0.194641 -0.005705
1S 1dz2 -0.236259 0.319570 -0.230729 -0.000000 -0.053522 -0.309564
1S 1dxz -0.000000 0.000000 0.000000 0.478201 -0.000000 0.000000
1S 1dyz 0.000000 0.000000 -0.000000 -0.048979 -0.000000 -0.000000
1S 1dx2y2 0.409128 -0.575598 0.424475 -0.000000 0.030050 0.526900
1S 1dxy 0.006430 0.000429 -0.029235 -0.000000 0.496045 -0.015589
2H 1s -0.396602 -0.300908 0.578493 0.000000 0.133946 -0.182517
2H 2s 0.508276 0.930363 0.456883 0.000000 0.223523 -0.014027
3H 1s -0.512977 -0.276878 0.521182 -0.081246 0.022961 -0.289907
3H 2s 0.834477 0.873385 0.484905 -0.202834 -0.066948 -0.031288
4H 1s -0.512977 -0.276878 0.521182 0.081246 0.022961 -0.289907
4H 2s 0.834477 0.873385 0.484905 0.202834 -0.066948 -0.031288
36 37
1.96223 1.96690
0.00000 0.00000
-------- --------
0C 1s 0.000000 -0.002945
0C 2s -0.000000 -0.015230
0C 1pz -0.173706 0.000000
0C 1px -0.000000 -0.008058
0C 1py -0.000000 0.164941
0C 3s 0.000000 0.059289
0C 2pz -0.715938 0.000000
0C 2px -0.000000 0.021086
0C 2py -0.000000 0.675918
0C 1dz2 -0.000000 0.840270
0C 1dxz 0.771771 0.000000
0C 1dyz -0.935175 0.000000
0C 1dx2y2 -0.000000 0.627576
0C 1dxy -0.000000 -0.617407
1S 1s 0.000000 -0.001062
1S 2s 0.000000 0.006468
1S 1pz 0.012975 0.000000
1S 1px -0.000000 -0.009442
1S 1py -0.000000 -0.008068
1S 3s 0.000000 -0.010282
1S 2pz -0.044928 -0.000000
1S 2px -0.000000 0.040590
1S 2py 0.000000 0.027632
1S 4s -0.000000 -0.042607
1S 3pz 0.143581 -0.000000
1S 3px 0.000000 0.024461
1S 3py 0.000000 -0.138235
1S 1dz2 0.000000 -0.022614
1S 1dxz 0.038046 0.000000
1S 1dyz 0.049473 -0.000000
1S 1dx2y2 0.000000 -0.071129
1S 1dxy -0.000000 -0.001225
2H 1s -0.000000 1.020100
2H 2s 0.000000 -0.051034
3H 1s 0.883997 -0.504838
3H 2s -0.016246 0.029487
4H 1s -0.883997 -0.504838
4H 2s 0.016246 0.029487
In subsequent parts of the output you will find the alpha and beta electron densities and several different types of population analyses. The Mulliken population analysis results are described first. In this particular case the spin densities are largest on sulfur and appear to be exclusively described by the py orbital. Considering the orientation of the molecule in the Cartesian coordinate system as defined in the "SYMMETRY-PERFECTED" orientation in the beginning, this corresponds to the A' state in the Cs point group. Practically the same results are also obtained from the Loewdin population analysis.
-------
DENSITY
-------
0 1 2 3 4 5
0 1.030172 -0.040335 0.000000 0.004863 -0.000749 -0.107534
1 -0.040335 0.150257 -0.000000 -0.010540 0.001538 0.151291
2 0.000000 -0.000000 0.211028 0.000000 -0.000000 -0.000000
.
.
.
35 -0.024807 -0.028757
36 0.101417 0.071656
37 0.071656 0.060281
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
--------------------------------------------
MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS
--------------------------------------------
0 C : -0.640057 -0.030777
1 S : 0.019202 0.976520
2 H : 0.211348 0.037561
3 H : 0.204753 0.008348
4 H : 0.204753 0.008348
Sum of atomic charges : 0.0000000
Sum of atomic spin populations: 1.0000000
-----------------------------------------------------
MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS
-----------------------------------------------------
CHARGE
0 C s : 3.374406 s : 3.374406
pz : 1.138190 p : 3.216813
px : 0.955705
py : 1.122918
dz2 : 0.009723 d : 0.048837
dxz : 0.014647
dyz : 0.007400
dx2y2 : 0.010927
dxy : 0.006140
1 S s : 5.929252 s : 5.929252
pz : 3.964581 p : 10.017877
px : 3.023948
py : 3.029347
dz2 : 0.005540 d : 0.033670
dxz : 0.005094
dyz : 0.000025
dx2y2 : 0.017222
dxy : 0.005788
2 H s : 0.788652 s : 0.788652
3 H s : 0.795247 s : 0.795247
4 H s : 0.795247 s : 0.795247
SPIN
0 C s : -0.007806 s : -0.007806
pz : -0.003781 p : -0.028379
px : -0.022968
py : -0.001631
dz2 : 0.000406 d : 0.005408
dxz : -0.000181
dyz : 0.000047
dx2y2 : 0.000178
dxy : 0.004958
1 S s : 0.017498 s : 0.017498
pz : 0.001144 p : 0.957853
px : 0.010061
py : 0.946647
dz2 : 0.000044 d : 0.001170
dxz : 0.000055
dyz : 0.000000
dx2y2 : 0.000943
dxy : 0.000128
2 H s : 0.037561 s : 0.037561
3 H s : 0.008348 s : 0.008348
4 H s : 0.008348 s : 0.008348
------------------------
MULLIKEN OVERLAP CHARGES
------------------------
B( 0-C , 1-S ) : 0.4838 B( 0-C , 2-H ) : 0.7289 B( 0-C , 3-H ) : 0.7465
B( 0-C , 4-H ) : 0.7465 B( 1-S , 2-H ) : -0.0603 B( 1-S , 3-H ) : -0.0868
B( 1-S , 4-H ) : -0.0868 B( 3-H , 4-H ) : -0.0693
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
-------------------------------------------
LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS
-------------------------------------------
0 C : -0.534701 -0.002218
1 S : 0.051038 0.951568
2 H : 0.172301 0.035539
3 H : 0.155681 0.007556
4 H : 0.155681 0.007556
----------------------------------------------------
LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS
----------------------------------------------------
CHARGE
0 C s : 3.036534 s : 3.036534
pz : 1.174292 p : 3.393766
px : 1.059456
py : 1.160018
dz2 : 0.019693 d : 0.104401
dxz : 0.029782
dyz : 0.014129
dx2y2 : 0.027294
dxy : 0.013503
1 S s : 5.797222 s : 5.797222
pz : 3.951413 p : 10.112215
px : 3.132531
py : 3.028270
dz2 : 0.006627 d : 0.039525
dxz : 0.005470
dyz : 0.000028
dx2y2 : 0.021253
dxy : 0.006148
2 H s : 0.827699 s : 0.827699
3 H s : 0.844319 s : 0.844319
4 H s : 0.844319 s : 0.844319
SPIN
0 C s : -0.003284 s : -0.003284
pz : -0.002236 p : -0.011369
px : -0.015292
py : 0.006159
dz2 : 0.001176 d : 0.012435
dxz : -0.000202
dyz : 0.000087
dx2y2 : 0.000995
dxy : 0.010379
1 S s : 0.008524 s : 0.008524
pz : 0.001025 p : 0.941638
px : 0.007486
py : 0.933127
dz2 : -0.000276 d : 0.001406
dxz : 0.000027
dyz : 0.000000
dx2y2 : 0.001514
dxy : 0.000141
2 H s : 0.035539 s : 0.035539
3 H s : 0.007556 s : 0.007556
4 H s : 0.007556 s : 0.007556
---------------------------------
LOEWDIN BOND ORDERS (THRESH 0.05)
---------------------------------
B( 0-C , 1-S ) : 1.2722 B( 0-C , 2-H ) : 0.9209 B( 0-C , 3-H ) : 0.9418
B( 0-C , 4-H ) : 0.9418
------------------------------------------
LOEWDIN REDUCED ORBITAL POPULATIONS PER MO
-------------------------------------------
THRESHOLD FOR PRINTING IS 0.1%
SPIN UP
0 1 2 3 4 5
-88.87416 -10.21459 -7.94898 -5.91917 -5.91005 -5.90065
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
-------- -------- -------- -------- -------- --------
0 C s 0.0 99.7 0.0 0.0 0.0 0.0
0 C px 0.0 0.0 0.2 0.0 0.0 0.0
1 S s 100.0 0.0 99.8 0.0 0.0 0.0
1 S pz 0.0 0.0 0.0 0.0 0.0 100.0
1 S px 0.0 0.1 0.0 0.1 99.9 0.0
1 S py 0.0 0.0 0.0 99.9 0.1 0.0
.
.
.
2 H s 0.0 19.1
3 H s 14.3 4.7
4 H s 14.3 4.7
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.6401 6.0000 -0.6401 3.8267 3.8255 0.0012
1 S 15.9808 16.0000 0.0192 1.9783 1.0739 0.9044
2 H 0.7887 1.0000 0.2113 0.9136 0.9121 0.0015
3 H 0.7952 1.0000 0.2048 0.9090 0.9089 0.0001
4 H 0.7952 1.0000 0.2048 0.9090 0.9089 0.0001
Mayer bond orders larger than 0.1
B( 0-C , 1-S ) : 1.0550 B( 0-C , 2-H ) : 0.9152 B( 0-C , 3-H ) : 0.9276
B( 0-C , 4-H ) : 0.9276
Output for the first job step is terminated by some timing and property information.
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 11 sec
Total time .... 11.447 sec
Sum of individual times .... 11.323 sec ( 98.9%)
Fock matrix formation .... 10.024 sec ( 87.6%)
XC integration .... 5.340 sec ( 53.3% of F)
Basis function eval. .... 1.806 sec ( 33.8% of XC)
Density eval. .... 1.181 sec ( 22.1% of XC)
XC-Functional eval. .... 1.135 sec ( 21.3% of XC)
XC-Potential eval. .... 1.057 sec ( 19.8% of XC)
Diagonalization .... 0.013 sec ( 0.1%)
Density matrix formation .... 0.001 sec ( 0.0%)
Population analysis .... 0.015 sec ( 0.1%)
Initial guess .... 0.465 sec ( 4.1%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.020 sec ( 0.2%)
Grid generation .... 0.784 sec ( 6.8%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -438.055756946495
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... /scr1/zipse/20231/thi_05.gbw
Electron density file ... /scr1/zipse/20231/thi_05.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 3.77817 0.04310 0.00000
Nuclear contribution : -4.47958 -0.07605 0.00000
-----------------------------------------
Total Dipole Moment : -0.70141 -0.03295 0.00000
-----------------------------------------
Magnitude (a.u.) : 0.70218
Magnitude (Debye) : 1.78481
Timings for individual modules:
Sum of individual times ... 15.809 sec (= 0.263 min)
GTO integral calculation ... 2.291 sec (= 0.038 min) 14.5 %
SCF iterations ... 13.518 sec (= 0.225 min) 85.5 %
The second job step starts like the first one with information on the structure of the system and the basis set selection.
$$$$$$$$$$$$$$$$ JOB NUMBER 2 $$$$$$$$$$$$$$
------------------------------------------------------------------------------
SYMMETRY HANDLING SETUP
------------------------------------------------------------------------------
------------------
SYMMETRY DETECTION
------------------
Preparing Data ... done
Detection Threshold: SymThresh ... 1.0000e-04
Point Group will now be determined:
Total Mass ... 47.0950 amu
Center of Mass ... 0.00371494 -0.17917102 0.00000000
Moving molecule to center of mass ... done
Searching for symmetry axes ...
# N FMOD D1 D2 D3 AX AY AZ
Axis search ... found no axes
Point group main block by axes ... C1 (nonaxial) Block
Inversion center ... no
Symmetry plane ...yes
POINT GROUP ... Cs
The coordinates will now be cleaned:
Moving to standard coord frame ... done
(Changed reflection normal to z and atom 1 to xz plane)
Structure cleanup requested ... yes
Selected point group ... Cs
Cleaning Tolerance SymThresh ... 1.0000e-04
Some missing point group data is constructed:
Constructing symmetry operations ... done
Creating atom transfer table ... done
Creating asymmetric unit ... done
Cleaning asymmetric atoms and generating dependant atoms trough symmetry:
ASU ... GENERATED (= SYMMETRICALLY EQUIVALENT) ATOMS
0 ... -
1 ... -
2 ... -
3 ... 4
---------------------
ASYMMETRIC UNIT IN Cs
---------------------
# AT MASS COORDS (A.U.) BAS
0 C 12.0110 -2.28644241 0.01285487 0.00000000 0
1 S 32.0600 1.13918365 -0.00000000 0.00000000 0
2 H 1.0080 -2.89491495 -1.97255021 0.00000000 0
3 H 1.0080 -3.04647503 0.90968787 1.69949307 0
-----------------------------------------------
SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.)
-----------------------------------------------
0 C -2.28644241 0.01285487 0.00000000
1 S 1.13918365 -0.00000000 0.00000000
2 H -2.89491495 -1.97255021 0.00000000
3 H -3.04647503 0.90968787 1.69949307
4 H -3.04647503 0.90968787 -1.69949307
------------------
SYMMETRY REDUCTION
------------------
ORCA supports only abelian point groups.
It is now checked, if the determined point group is supported:
Point Group ( Cs ) is ... supported
(Re)building abelian point group:
Creating Character Table ... done
Making direct product table ... done
---------------------------
CHARACTER TABLE OF GROUP Cs
---------------------------
GAMMA O1 O2
A' : 1.0 1.0
A" : 1.0 -1.0
--------------------------------
DIRECT PRODUCT TABLE OF GROUP Cs
--------------------------------
** A' A"
A' A' A"
A" A" A'
-------------------
ATOM TRANSFER TABLE
-------------------
O01 O02
0 : 0 0
1 : 1 1
2 : 2 2
3 : 3 4
4 : 4 3
---------------------
ASYMMETRIC UNIT IN Cs
---------------------
# AT MASS COORDS (A.U.) BAS
0 C 12.0110 -2.28644241 0.01285487 0.00000000 0
1 S 32.0600 1.13918365 -0.00000000 0.00000000 0
2 H 1.0080 -2.89491495 -1.97255021 0.00000000 0
3 H 1.0080 -3.04647503 0.90968787 1.69949307 0
----------------------
SYMMETRY ADAPTED BASIS
----------------------
The coefficients for the symmetry adapted linear combinations (SALCS)
of basis functions will now be computed:
Number of basis functions ... 38
Preparing memory ... done
Constructing Gamma(red) ... done
Gamma(red) = { 38, 16}
Reducing Gamma(red) ... done
Gamma(red) = 27 A' + 11 A"
Constructing SALCs ... done
Checking SALC integrity ... nothing suspicious
Normalizing SALCs ... done
Storing the symmetry object:
Symmetry file ... /scr1/zipse/20231/thi_05_job2.sym.tmp
Writing symmetry information ... done
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -1.209933 0.006803 0.000000
S 0.602830 -0.000000 0.000000
H -1.531923 -1.043829 0.000000
H -1.612125 0.481386 0.899333
H -1.612125 0.481386 -0.899333
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -2.286442 0.012855 0.000000
1 S 16.0000 0 32.060 1.139184 -0.000000 0.000000
2 H 1.0000 0 1.008 -2.894915 -1.972550 0.000000
3 H 1.0000 0 1.008 -3.046475 0.909688 1.699493
4 H 1.0000 0 1.008 -3.046475 0.909688 -1.699493
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
S 1 0 0 1.812776000000 0.00000000 0.00000000
H 1 2 0 1.098864494944 106.82386940 0.00000000
H 1 2 3 1.093520816825 111.67993846 117.74546013
H 1 2 3 1.093520816825 111.67993846 242.25453987
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
S 1 0 0 3.425650182145 0.00000000 0.00000000
H 1 2 0 2.076552953734 106.82386940 0.00000000
H 1 2 3 2.066454865541 111.67993846 117.74546013
H 1 2 3 2.066454865541 111.67993846 242.25453987
---------------------
BASIS SET INFORMATION
---------------------
There are 3 groups of distinct atoms
Group 1 Type C : 10s4p1d contracted to 3s2p1d pattern {631/31/1}
Group 2 Type S : 16s10p1d contracted to 4s3p1d pattern {6631/631/1}
Group 3 Type H : 4s contracted to 2s pattern {31}
Atom 0C basis set group => 1
Atom 1S basis set group => 2
Atom 2H basis set group => 3
Atom 3H basis set group => 3
Atom 4H basis set group => 3
-------------------------
BASIS SET IN INPUT FORMAT
-------------------------
# Basis set for element : H
NewGTO H
S 3
1 18.7311370000 0.0334945995
2 2.8253937000 0.2347269467
3 0.6401217000 0.8137573184
S 1
1 0.1612778000 1.0000000000
end;
# Basis set for element : C
NewGTO C
S 6
1 3047.5249000000 0.0018347002
2 457.3695100000 0.0140373012
3 103.9486900000 0.0688426061
4 29.2101550000 0.2321844206
5 9.2866630000 0.4679413416
6 3.1639270000 0.3623120322
S 3
1 7.8682724000 -0.1193324086
2 1.8812885000 -0.1608542116
3 0.5442493000 1.1434564826
P 3
1 7.8682724000 0.0689990956
2 1.8812885000 0.3164239798
3 0.5442493000 0.7443082524
S 1
1 0.1687144000 1.0000000000
P 1
1 0.1687144000 1.0000000000
D 1
1 0.6260000000 1.0000000000
end;
# Basis set for element : S
NewGTO S
S 6
1 21917.1000000000 0.0018690012
2 3301.4900000000 0.0142300092
3 754.1460000000 0.0696960451
4 212.7110000000 0.2384871542
5 67.9896000000 0.4833073125
6 23.0515000000 0.3380742186
S 6
1 423.7350000000 -0.0023767005
2 100.7100000000 -0.0316930066
3 32.1599000000 -0.1133170236
4 11.8079000000 0.0560900117
5 4.6311000000 0.5922551234
6 1.8702500000 0.4550060948
P 6
1 423.7350000000 0.0040610003
2 100.7100000000 0.0306810024
3 32.1599000000 0.1304520103
4 11.8079000000 0.3272050259
5 4.6311000000 0.4528510358
6 1.8702500000 0.2560420203
S 3
1 2.6158400000 -0.2503731142
2 0.9221670000 0.0669567631
3 0.3412870000 1.0545062691
P 3
1 2.6158400000 -0.0145109929
2 0.9221670000 0.3102628472
3 0.3412870000 0.7544826285
S 1
1 0.1171670000 1.0000000000
P 1
1 0.1171670000 1.0000000000
D 1
1 0.6500000000 1.0000000000
end;
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 54
# of primitive gaussian functions ... 90
# of contracted shells ... 20
# of contracted basis functions ... 38
Highest angular momentum ... 2
Maximum contraction depth ... 6
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-12
Primitive cut-off TCut ... 1.000e-14
------------------------------ INTEGRAL EVALUATION ----------------------------
* One electron integrals
ECP integrals Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... B88
X-Alpha parameter XAlpha .... 0.666667
Becke's b parameter XBeta .... 0.004200
Correlation Functional Correlation .... LYP
LDA part of GGA corr. LDAOpt .... VWN-3
Gradients option PostSCFGGA .... off
Hybrid DFT is turned on
Fraction HF Exchange ScalHFX .... 0.200000
Scaling of DF-GGA-X ScalDFX .... 0.720000
Scaling of DF-GGA-C ScalDFC .... 0.810000
Scaling of DF-LDA-C ScalLDAC .... 1.000000
Perturbative correction .... 0.000000
NL short-range parameter .... 4.800000
General Settings:
Integral files IntName .... /scr1/zipse/20231/thi_05_job2
Hartree-Fock type HFTyp .... UHF
Total Charge Charge .... 0
Multiplicity Mult .... 2
Number of Electrons NEL .... 25
Basis Dimension Dim .... 38
Nuclear Repulsion ENuc .... 48.1188395268 Eh
Symmetry handling UseSym .... ON
Point group .... Cs
Used point group .... Cs
Number of irreps .... 2
Irrep A' has 27 symmetry adapted basis functions (ofs= 0)
Irrep A" has 11 symmetry adapted basis functions (ofs= 27)
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-12 Eh
Primitive CutOff TCut .... 1.000e-14 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-09 Eh
1-El. energy change .... 1.000e-06 Eh
DIIS Error TolErr .... 1.000e-08
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.025e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Producing symmetrization matrix ... done ( 0.000 sec)
Total time needed ... 0.001 sec
The second part will use the converged wave function of the first job step as guess (by default). At the beginning of the actual SCF this inital guess is modified according to the directions given by the "rotate" command and then printed to the output file.
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: /scr1/zipse/20231/thi_05.gbw
Input Geometry matches current geometry (good)
Input basis set matches current basis set (good)
Warning: Geometry matches/Basis set matches and symmetry is to be used
We proceed in good trust that the input orbitals and irreps are correct
MOs were renormalized
MOs were reorthogonalized (Cholesky)
-----------------
ORBITAL ROTATIONS
-----------------
Rotation 11(1) 12(1) cos(t)= 0.000000 sin(t)= 1.000000
Orbital Energies were swapped
IRREP designations were swapped
Irrep occupations for operator 0
A' - 10
A" - 3
Irrep occupations for operator 1
A' - 10
A" - 2
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
----------------------
INITIAL GUESS ORBITALS
----------------------
0 1 2 3 4 5
-88.87416 -10.21459 -7.94898 -5.91917 -5.91005 -5.90065
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
-------- -------- -------- -------- -------- --------
0C 1s -0.000041 0.995290 -0.000163 0.000017 0.000236 0.000000
0C 2s -0.000248 0.036590 -0.000999 0.000150 0.001594 -0.000000
.
.
.
4H 1s -0.883359 -0.510105
4H 2s 0.015668 0.028256
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 5.010
Radial Grid Type RadialGrid ... Gauss-Chebyshev
Angular Grid (max. acc.) AngularGrid ... Lebedev-434
Angular grid pruning method GridPruning ... 3 (G Style)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-12
Integration weight cutoff WCut ... 1.0000e-14
Grids for H and He will be reduced by one unit
# of grid points (after initial pruning) ... 42514 ( 0.0 sec)
# of grid points (after weights+screening) ... 41409 ( 0.0 sec)
nearest neighbour list constructed ... 0.0 sec
Grid point re-assignment to atoms done ... 0.0 sec
Grid point division into batches done ... 0.5 sec
Reduced shell lists constructed in 0.7 sec
Total number of grid points ... 41409
Total number of batches ... 650
Average number of points per batch ... 63
Average number of grid points per atom ... 8282
Average number of shells per batch ... 15.53 (77.65%)
Average number of basis functions per batch ... 30.25 (79.62%)
Average number of large shells per batch ... 14.16 (91.15%)
Average number of large basis fcns per batch ... 27.65 (91.40%)
Maximum spatial batch extension ... 22.37, 16.92, 16.91 au
Average spatial batch extension ... 2.68, 2.72, 2.68 au
Time for grid setup = 0.777 sec
Starting from the modified guess, the SCF algorithm converges quite quickly to a new solution of slightly higher energy as before (-438.05402360 Eh vs. -438.05575695 Eh).
--------------
SCF ITERATIONS
--------------
*** Starting incremental Fock matrix formation ***
----------------------------
! ITERATION 0 !
----------------------------
Total Energy : -438.048806695701 Eh
Energy Change : -438.048806695701 Eh
MAX-DP : 0.014907448839
RMS-DP : 0.000565984281
Actual Damping : 0.7000
Actual Level Shift : 0.2500 Eh
Int. Num. El. : 25.00000069 (UP= 13.00000034 DN= 12.00000035)
Exchange : -24.77821605
Correlation : -1.18241589
.
.
.
----------------------------
! ITERATION 10 !
----------------------------
Total Energy : -438.054023600464 Eh
Energy Change : -0.000000000037 Eh
MAX-DP : 0.000001990552
RMS-DP : 0.000000100035
Actual Damping : 0.0000
Actual Level Shift : 0.0000 Eh
Int. Num. El. : 25.00000061 (UP= 13.00000035 DN= 12.00000027)
Exchange : -24.79188481
Correlation : -1.18226296
DIIS-Error : 0.000000249845
DIIS coefficients:
-0.00455 -0.00043 0.10411 0.90200 -0.00113
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -438.05402360 Eh -11920.05599 eV
Components:
Nuclear Repulsion : 48.11883953 Eh 1309.38019 eV
Electronic Energy : -486.17286313 Eh -13229.43618 eV
One Electron Energy: -698.31400646 Eh -19002.09016 eV
Two Electron Energy: 212.14114333 Eh 5772.65399 eV
Virial components:
Potential Energy : -875.07085009 Eh -23811.88840 eV
Kinetic Energy : 437.01682649 Eh 11891.83242 eV
Virial Ratio : 2.00237336
DFT components:
N(Alpha) : 13.000000347539 electrons
N(Beta) : 12.000000265071 electrons
N(Total) : 25.000000612610 electrons
E(X) : -24.791884669583 Eh
E(C) : -1.182262951109 Eh
E(XC) : -25.974147620692 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.3896e-12 Tolerance : 1.0000e-09
Last MAX-Density change ... 5.3339e-07 Tolerance : 1.0000e-08
Last RMS-Density change ... 3.4238e-08 Tolerance : 1.0000e-09
Last DIIS Error ... 4.0051e-08 Tolerance : 1.0000e-08
**** THE GBW FILE WAS UPDATED (/scr1/zipse/20231/thi_05_job2.gbw) ****
**** DENSITY FILE WAS UPDATED (/scr1/zipse/20231/thi_05_job2.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (/scr1/zipse/20231/thi_05_job2.en.tmp) ****
----------------------
UHF SPIN CONTAMINATION
----------------------
Warning: in a DFT calculation there is little theoretical justification to
calculate as in Hartree-Fock theory. We will do it anyways
but you should keep in mind that the values have only limited relevance
Expectation value of : 0.752494
Ideal value S*(S+1) for S=0.5 : 0.750000
Deviation : 0.002494
The additional information on the new molecular orbitals, the spin density and the population analyses show that the new SCF energy corresponds to the A'' state in the Cs point group, the spin density being almost exclusively described through a pz orbital on sulfur.
----------------
ORBITAL ENERGIES
----------------
SPIN UP ORBITALS
NO OCC E(Eh) E(eV) Irrep
0 1.0000 -88.874308 -2418.3929 1-A'
1 1.0000 -10.213834 -277.9325 2-A'
2 1.0000 -7.949184 -216.3083 3-A'
3 1.0000 -5.919448 -161.0764 1-A"
4 1.0000 -5.910241 -160.8258 4-A'
5 1.0000 -5.900763 -160.5679 5-A'
6 1.0000 -0.781383 -21.2625 6-A'
7 1.0000 -0.632577 -17.2133 7-A'
8 1.0000 -0.447971 -12.1899 2-A"
9 1.0000 -0.431898 -11.7526 8-A'
10 1.0000 -0.369535 -10.0556 9-A'
11 1.0000 -0.286490 -7.7958 3-A"
12 1.0000 -0.241123 -6.5613 10-A'
13 0.0000 0.044953 1.2232 11-A'
14 0.0000 0.117629 3.2008 12-A'
15 0.0000 0.141349 3.8463 4-A"
16 0.0000 0.143652 3.9090 13-A'
17 0.0000 0.318625 8.6702 14-A'
18 0.0000 0.357008 9.7147 5-A"
19 0.0000 0.362329 9.8595 15-A'
20 0.0000 0.383748 10.4423 16-A'
21 0.0000 0.501368 13.6429 6-A"
22 0.0000 0.515245 14.0205 17-A'
23 0.0000 0.581286 15.8176 18-A'
24 0.0000 0.742655 20.2087 19-A'
25 0.0000 0.743989 20.2450 7-A"
26 0.0000 0.811573 22.0840 20-A'
27 0.0000 0.812367 22.1056 8-A"
28 0.0000 0.847861 23.0715 21-A'
29 0.0000 0.848996 23.1024 9-A"
30 0.0000 0.864972 23.5371 22-A'
31 0.0000 0.999890 27.2084 23-A'
32 0.0000 1.200648 32.6713 24-A'
33 0.0000 1.348686 36.6996 10-A"
34 0.0000 1.377897 37.4945 25-A'
35 0.0000 1.894980 51.5650 26-A'
36 0.0000 1.957413 53.2639 11-A"
37 0.0000 1.968853 53.5752 27-A'
SPIN DOWN ORBITALS
NO OCC E(Eh) E(eV) Irrep
0 1.0000 -88.868908 -2418.2459 1-A'
1 1.0000 -10.214126 -277.9405 2-A'
2 1.0000 -7.943815 -216.1622 3-A'
3 1.0000 -5.906990 -160.7374 4-A'
4 1.0000 -5.902000 -160.6016 1-A"
5 1.0000 -5.897556 -160.4807 5-A'
6 1.0000 -0.765724 -20.8364 6-A'
7 1.0000 -0.605407 -16.4740 7-A'
8 1.0000 -0.436889 -11.8883 2-A"
9 1.0000 -0.430133 -11.7045 8-A'
10 1.0000 -0.358848 -9.7647 9-A'
11 1.0000 -0.227922 -6.2021 10-A'
12 0.0000 -0.152972 -4.1626 3-A"
13 0.0000 0.055085 1.4990 11-A'
14 0.0000 0.120921 3.2904 12-A'
15 0.0000 0.144111 3.9215 13-A'
16 0.0000 0.145419 3.9571 4-A"
17 0.0000 0.332039 9.0352 14-A'
18 0.0000 0.368261 10.0209 15-A'
19 0.0000 0.389629 10.6023 16-A'
20 0.0000 0.394793 10.7429 5-A"
21 0.0000 0.517329 14.0772 17-A'
22 0.0000 0.517644 14.0858 6-A"
23 0.0000 0.583990 15.8912 18-A'
24 0.0000 0.781368 21.2621 19-A'
25 0.0000 0.787807 21.4373 7-A"
26 0.0000 0.832509 22.6537 20-A'
27 0.0000 0.836541 22.7634 8-A"
28 0.0000 0.851624 23.1739 21-A'
29 0.0000 0.869489 23.6600 9-A"
30 0.0000 0.871684 23.7197 22-A'
31 0.0000 1.010180 27.4884 23-A'
32 0.0000 1.203565 32.7507 24-A'
33 0.0000 1.357317 36.9345 10-A"
34 0.0000 1.378632 37.5145 25-A'
35 0.0000 1.897771 51.6410 26-A'
36 0.0000 1.960313 53.3428 11-A"
37 0.0000 1.969079 53.5814 27-A'
------------------
MOLECULAR ORBITALS
------------------
0 1 2 3 4 5
-88.87431 -10.21383 -7.94918 -5.91945 -5.91024 -5.90076
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
-------- -------- -------- -------- -------- --------
0C 1s -0.000041 -0.995290 -0.000163 -0.000000 0.000237 -0.000013
0C 2s -0.000248 -0.036591 -0.001002 -0.000000 0.001596 -0.000119
0C 1pz 0.000000 -0.000000 -0.000000 -0.000028 0.000000 -0.000000
.
.
.
3H 2s -0.015850 0.030819
4H 1s -0.883084 -0.499030
4H 2s 0.015850 0.030819
-------
DENSITY
-------
0 1 2 3 4 5
0 1.030151 -0.040236 0.000000 0.004828 0.000321 -0.107492
1 -0.040236 0.149955 -0.000000 -0.010523 -0.000084 0.151078
2 0.000000 -0.000000 0.207661 0.000000 -0.000000 -0.000000
.
.
.
35 -0.008644 -0.003996
36 0.097005 0.064353
37 0.064353 0.048329
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
--------------------------------------------
MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS
--------------------------------------------
0 C : -0.642049 -0.033225
1 S : 0.020499 0.979257
2 H : 0.200331 -0.000364
3 H : 0.210609 0.027166
4 H : 0.210609 0.027166
Sum of atomic charges : 0.0000000
Sum of atomic spin populations: 1.0000000
-----------------------------------------------------
MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS
-----------------------------------------------------
CHARGE
0 C s : 3.373796 s : 3.373796
pz : 1.128644 p : 3.219798
px : 0.954182
py : 1.136972
dz2 : 0.009774 d : 0.048455
dxz : 0.007619
dyz : 0.007343
dx2y2 : 0.011059
dxy : 0.012661
1 S s : 5.929513 s : 5.929513
pz : 3.022222 p : 10.016246
px : 3.024566
py : 3.969458
dz2 : 0.006615 d : 0.033742
dxz : 0.005367
dyz : 0.000022
dx2y2 : 0.016232
dxy : 0.005505
2 H s : 0.799669 s : 0.799669
3 H s : 0.789391 s : 0.789391
4 H s : 0.789391 s : 0.789391
SPIN
0 C s : -0.008124 s : -0.008124
pz : -0.003521 p : -0.030680
px : -0.023428
py : -0.003730
dz2 : 0.000028 d : 0.005579
dxz : 0.005343
dyz : 0.000552
dx2y2 : -0.000171
dxy : -0.000174
1 S s : 0.017543 s : 0.017543
pz : 0.949798 p : 0.960502
px : 0.009826
py : 0.000878
dz2 : 0.001008 d : 0.001213
dxz : 0.000151
dyz : 0.000007
dx2y2 : -0.000012
dxy : 0.000059
2 H s : -0.000364 s : -0.000364
3 H s : 0.027166 s : 0.027166
4 H s : 0.027166 s : 0.027166
------------------------
MULLIKEN OVERLAP CHARGES
------------------------
B( 0-C , 1-S ) : 0.4713 B( 0-C , 2-H ) : 0.7563 B( 0-C , 3-H ) : 0.7366
B( 0-C , 4-H ) : 0.7366 B( 1-S , 2-H ) : -0.1157 B( 1-S , 3-H ) : -0.0607
B( 1-S , 4-H ) : -0.0607 B( 2-H , 3-H ) : -0.0642 B( 2-H , 4-H ) : -0.0642
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
-------------------------------------------
LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS
-------------------------------------------
0 C : -0.536342 -0.004616
1 S : 0.053312 0.955053
2 H : 0.150099 -0.000388
3 H : 0.166465 0.024975
4 H : 0.166465 0.024975
----------------------------------------------------
LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS
----------------------------------------------------
CHARGE
0 C s : 3.036053 s : 3.036053
pz : 1.161700 p : 3.396657
px : 1.058425
py : 1.176532
dz2 : 0.020576 d : 0.103632
dxz : 0.016493
dyz : 0.013289
dx2y2 : 0.027516
dxy : 0.025758
1 S s : 5.797419 s : 5.797419
pz : 3.021347 p : 10.109622
px : 3.133257
py : 3.955018
dz2 : 0.008090 d : 0.039647
dxz : 0.005710
dyz : 0.000023
dx2y2 : 0.019881
dxy : 0.005944
2 H s : 0.849901 s : 0.849901
3 H s : 0.833535 s : 0.833535
4 H s : 0.833535 s : 0.833535
SPIN
0 C s : -0.003523 s : -0.003523
pz : 0.003952 p : -0.014018
px : -0.015605
py : -0.002366
dz2 : 0.000249 d : 0.012925
dxz : 0.011243
dyz : 0.001344
dx2y2 : 0.000266
dxy : -0.000176
1 S s : 0.008575 s : 0.008575
pz : 0.936972 p : 0.945068
px : 0.007237
py : 0.000859
dz2 : 0.001460 d : 0.001410
dxz : 0.000125
dyz : 0.000008
dx2y2 : -0.000210
dxy : 0.000028
2 H s : -0.000388 s : -0.000388
3 H s : 0.024975 s : 0.024975
4 H s : 0.024975 s : 0.024975
---------------------------------
LOEWDIN BOND ORDERS (THRESH 0.05)
---------------------------------
B( 0-C , 1-S ) : 1.2656 B( 0-C , 2-H ) : 0.9491 B( 0-C , 3-H ) : 0.9305
B( 0-C , 4-H ) : 0.9305
------------------------------------------
LOEWDIN REDUCED ORBITAL POPULATIONS PER MO
-------------------------------------------
THRESHOLD FOR PRINTING IS 0.1%
SPIN UP
0 1 2 3 4 5
-88.87431 -10.21383 -7.94918 -5.91945 -5.91024 -5.90076
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
-------- -------- -------- -------- -------- --------
0 C s 0.0 99.7 0.0 0.0 0.0 0.0
0 C px 0.0 0.0 0.2 0.0 0.0 0.0
1 S s 100.0 0.0 99.8 0.0 0.0 0.0
.
.
.
2 H s 0.0 19.4
3 H s 14.2 4.5
4 H s 14.2 4.5
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.6420 6.0000 -0.6420 3.8228 3.8216 0.0012
1 S 15.9795 16.0000 0.0205 1.9673 1.0579 0.9094
2 H 0.7997 1.0000 0.2003 0.9045 0.9045 0.0000
3 H 0.7894 1.0000 0.2106 0.9138 0.9130 0.0008
4 H 0.7894 1.0000 0.2106 0.9138 0.9130 0.0008
Mayer bond orders larger than 0.1
B( 0-C , 1-S ) : 1.0444 B( 0-C , 2-H ) : 0.9369 B( 0-C , 3-H ) : 0.9201
B( 0-C , 4-H ) : 0.9201
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 9 sec
Total time .... 9.478 sec
Sum of individual times .... 9.461 sec ( 99.8%)
Fock matrix formation .... 8.647 sec ( 91.2%)
XC integration .... 4.804 sec ( 55.6% of F)
Basis function eval. .... 1.624 sec ( 33.8% of XC)
Density eval. .... 1.071 sec ( 22.3% of XC)
XC-Functional eval. .... 1.034 sec ( 21.5% of XC)
XC-Potential eval. .... 0.931 sec ( 19.4% of XC)
Diagonalization .... 0.011 sec ( 0.1%)
Density matrix formation .... 0.001 sec ( 0.0%)
Population analysis .... 0.006 sec ( 0.1%)
Initial guess .... 0.015 sec ( 0.2%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.013 sec ( 0.1%)
DIIS solution .... 0.004 sec ( 0.0%)
Grid generation .... 0.777 sec ( 8.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -438.054023600471
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... /scr1/zipse/20231/thi_05_job2.gbw
Electron density file ... /scr1/zipse/20231/thi_05_job2.scfp.tmp
Sum of individual times ... 9.912 sec (= 0.165 min)
GTO integral calculation ... 0.395 sec (= 0.007 min) 4.0 %
SCF iterations ... 9.516 sec (= 0.159 min) 96.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 28 seconds 243 msec
last changes: 04.04.2020, HZ questions & comments to: zipse@cup.uni-muenchen.de