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HenriqueCSJ/CoOH2.out

Created December 9, 2019 09:40
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CoOH2.out
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*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 4.2.1 - RELEASE -
With contributions from (in alphabetic order):
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2
Ute Becker : Parallelization
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Martin Brehm : Molecular dynamics
Dmytro Bykov : SCF Hessian
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia : C-PCM Hessian, Gaussian charge scheme
Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Benjamin Helmich-Paris : CASSCF linear response (MC-RPA)
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
Lucas Lang : DCDCAS
Dagmar Lenk : GEPOL surface, SMD
Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization
Dimitrios Manganas : Further ROCIS development; 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, DLPNO-MP2 Gradient
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 : Original ROCIS implementation
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Avijit Sen : IP-ROCIS
Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
Bernardo de Souza : ESD, SOC TD-DFT
Georgi Stoychev : AutoAux, RI-MP2 NMR
Willem Van den Heuvel : Paramagnetic NMR
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, F. Pavosevic, A. Kumar : 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)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Jiri Pittner, Ondrej Demel : Mk-CCSD
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Lars Goerigk : TD-DFT with DH, B97 family of functionals
V. Asgeirsson, H. Jonsson : NEB implementation
FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel, MM, QM/MM, CI optimization
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 4.2.3
For citations please refer to: https://tddft.org/programs/libxc/
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
----- Orbital basis set information -----
Your calculation utilizes the basis: def2-TZVP
F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).
----- AuxJK basis set information -----
Your calculation utilizes the auxiliary basis: def2/JK
H-Ba, Hf-Rn: F. Weigend, J. Comput. Chem. 29, 167 (2008).
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
NOTE: TrafoStep RI is set, but the respective /C basis is not set.
===> Using /JK basis instead!
NOTE: RIJCOSX is set, but the respective /J basis is not set.
===> Using /JK basis instead!
IMPORTANT NOTE: CASSCF must signal convergence a subsequent CASPT2/NEVPT2!
Set maxiter=1 to run CASPT2/NEVPT2 with arbitrary orbitals.
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = CoOH2.inp
| 1> ! def2-TZVP Def2/JK LargePrint
| 2> ! RIJCOSX AllPop
| 3>
| 4> %casscf
| 5> trafostep ri
| 6> nel 7
| 7> norb 5
| 8> actorbs dorbs
| 9> mult 4, 2
| 10> nroots 10, 40
| 11> switchstep diis
| 12> orbstep SuperCI
| 13> MaxIter 500
| 14> nevpt2 SC
| 15> rel
| 16> DoSOC true
| 17> gtensor true
| 18> dtensor true
| 19> end
| 20>
| 21> end
| 22>
| 23> %method
| 24> scanguess patom
| 25> end
| 26>
| 27> %paras
| 28> R = 4, 1, 31
| 29> # Alpha = 0,180,18
| 30> end
| 31>
| 32> %geom
| 33> Constraints
| 34> { B 0 * C }
| 35> end
| 36> invertConstraints true
| 37> end
| 38>
| 39> * int 2 4
| 40> Co 0 0 0 0.000000000000 0.00000000 0.00000000
| 41> O 1 0 0 {R} 0.00000000 0.00000000
| 42> H 2 1 0 0.998351400325 125.81533088 0.00000000
| 43> H 2 1 3 0.998290967411 125.75782425 180.10977070
| 44> *
| 45>
| 46> ****END OF INPUT****
================================================================================
******************************
* Parameter Scan Calculation *
******************************
Trajectory settings:
-> CASSCF surface(s) will be mapped with 50 roots
-> NEVPT2 surface(s) will be mapped with 50 roots
There are 1 parameter(s) to be scanned
R: range= 4.00000000 .. 1.00000000 steps= 31
There will be 31 energy evaluations
*************************************************************
TRAJECTORY STEP 1
R : 4.00000000
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
Co 0.000000 0.000000 0.000000
O 4.000000 0.000000 0.000000
H 4.584210 0.809570 0.000000
H 4.583362 -0.810106 -0.001552
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 Co 27.0000 0 58.930 0.000000 0.000000 0.000000
1 O 8.0000 0 15.999 7.558905 0.000000 0.000000
2 H 1.0000 0 1.008 8.662901 1.529866 0.000000
3 H 1.0000 0 1.008 8.661299 -1.530878 -0.002933
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
Co 0 0 0 0.000000000000 0.00000000 0.00000000
O 1 0 0 4.000000000000 0.00000000 0.00000000
H 2 1 0 0.998351400325 125.81533088 0.00000000
H 2 1 3 0.998290967411 125.75782425 180.10977070
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
Co 0 0 0 0.000000000000 0.00000000 0.00000000
O 1 0 0 7.558904535685 0.00000000 0.00000000
H 2 1 0 1.886610732031 125.81533088 0.00000000
H 2 1 3 1.886496530374 125.75782425 180.10977070
---------------------
BASIS SET INFORMATION
---------------------
There are 3 groups of distinct atoms
Group 1 Type Co : 17s11p7d1f contracted to 6s4p4d1f pattern {842111/6311/4111/1}
Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1}
Atom 0Co basis set group => 1
Atom 1O basis set group => 2
Atom 2H basis set group => 3
Atom 3H basis set group => 3
-------------------------
BASIS SET IN INPUT FORMAT
-------------------------
# Basis set for element : H
NewGTO H
S 3
1 34.0613410000 0.0254393072
2 5.1235746000 0.1900859489
3 1.1646626000 0.8524411301
S 1
1 0.3272304100 1.0000000000
S 1
1 0.1030724100 1.0000000000
P 1
1 0.8000000000 1.0000000000
end;
# Basis set for element : O
NewGTO O
S 6
1 27032.3826310000 0.0005722733
2 4052.3871392000 0.0044353233
3 922.3272271000 0.0230201076
4 261.2407098900 0.0928224906
5 85.3546413510 0.2937850002
6 31.0350352450 0.6740160450
S 2
1 12.2608607280 0.6383993702
2 4.9987076005 0.3953458713
S 1
1 1.1703108158 1.0000000000
S 1
1 0.4647474099 1.0000000000
S 1
1 0.1850453636 1.0000000000
P 4
1 63.2749548010 0.0120183321
2 14.6270493790 0.0830054217
3 4.4501223456 0.3199174393
4 1.5275799647 0.7071554292
P 1
1 0.5293511794 1.0000000000
P 1
1 0.1747842127 1.0000000000
D 1
1 2.3140000000 1.0000000000
D 1
1 0.6450000000 1.0000000000
F 1
1 1.4280000000 1.0000000000
end;
# Basis set for element : Co
NewGTO Co
S 8
1 325817.0155300000 0.0002398353
2 48839.6364530000 0.0018596634
3 11114.9373070000 0.0096709153
4 3146.1603642000 0.0393159717
5 1024.4378465000 0.1279946149
6 368.0250881600 0.3039191050
7 142.9122920500 0.4347331805
8 56.4826492090 0.2284823373
S 4
1 356.4029831800 -0.0248446821
2 110.3116521500 -0.1173881478
3 17.6596348340 0.5538857308
4 7.5059030479 0.5341375801
S 2
1 11.5018071760 -0.3779118726
2 1.9081994606 1.1725032128
S 1
1 0.7939669689 1.0000000000
S 1
1 0.1244444883 1.0000000000
S 1
1 0.0444446454 1.0000000000
P 6
1 1731.1369144000 0.0027113690
2 409.9175043800 0.0219840108
3 131.4564857800 0.1031040788
4 48.9874397140 0.2965531289
5 19.5370789920 0.4781436098
6 7.9287281634 0.2786911284
P 3
1 31.0760175840 -0.0205092959
2 4.2835180697 0.3874697446
3 1.7022921563 0.6742050642
P 1
1 0.6420290860 1.0000000000
D 4
1 68.1407452390 0.0196973363
2 19.6852410190 0.1211187159
3 6.9322128825 0.3794464793
4 2.6025125694 0.6456460420
D 1
1 0.9401683730 1.0000000000
D 1
1 0.3038145779 1.0000000000
P 1
1 0.1413080000 1.0000000000
D 1
1 0.0980000000 1.0000000000
F 1
1 1.9030000000 1.0000000000
end;
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type Co : 19s14p12d10f7g3h1i contracted to 16s13p11d9f5g3h1i pattern {4111111111111111/2111111111111/21111111111/211111111/31111/111/1}
Group 2 Type O : 14s10p6d2f1g contracted to 10s8p4d2f1g pattern {5111111111/31111111/3111/11/1}
Group 3 Type H : 4s2p2d contracted to 2s2p2d pattern {31/11/11}
Atom 0Co basis set group => 1
Atom 1O basis set group => 2
Atom 2H basis set group => 3
Atom 3H basis set group => 3
-------------------------------------
AUXILIARY/J BASIS SET IN INPUT FORMAT
-------------------------------------
# Auxiliary/J basis set for element : H
NewAuxJGTO H
S 3
1 22.0683430000 0.0424380615
2 4.3905712000 0.3158026706
3 1.0540787000 0.7340270752
S 1
1 0.2717874000 1.0000000000
P 1
1 1.8529979000 1.0000000000
P 1
1 0.3881034000 1.0000000000
D 1
1 2.5579933000 1.0000000000
D 1
1 0.3292649000 1.0000000000
end;
# Auxiliary/J basis set for element : O
NewAuxJGTO O
S 5
1 625.2829811000 0.1026044623
2 253.9327418000 0.1067429875
3 109.0492955000 0.3296582159
4 49.4230056000 0.3364400518
5 23.5805211000 0.2539781934
S 1
1 11.8077591000 1.0000000000
S 1
1 6.1827814000 1.0000000000
S 1
1 3.3709061000 1.0000000000
S 1
1 1.9042805000 1.0000000000
S 1
1 1.1085447000 1.0000000000
S 1
1 0.6609886000 1.0000000000
S 1
1 0.4010814000 1.0000000000
S 1
1 0.2459769000 1.0000000000
S 1
1 0.1513939000 1.0000000000
P 3
1 77.6874838000 0.2736808618
2 22.4153884000 0.5878649374
3 9.8906463000 0.2677791915
P 1
1 5.4848863000 1.0000000000
P 1
1 2.9732983000 1.0000000000
P 1
1 1.4735260000 1.0000000000
P 1
1 0.7360341000 1.0000000000
P 1
1 0.3697414000 1.0000000000
P 1
1 0.1863721000 1.0000000000
P 1
1 0.0949906000 1.0000000000
D 3
1 37.7071074000 0.0638928330
2 14.7752543000 0.2573044640
3 5.8470900000 0.7766051367
D 1
1 2.3304365000 1.0000000000
D 1
1 0.9328267000 1.0000000000
D 1
1 0.3739285000 1.0000000000
F 1
1 3.0293422000 1.0000000000
F 1
1 0.9248490000 1.0000000000
G 1
1 1.6934809000 1.0000000000
end;
# Auxiliary/J basis set for element : Co
NewAuxJGTO Co
S 4
1 10681.9456220000 0.0890579761
2 4311.8060438000 0.1153384309
3 1811.9989277000 0.3510953446
4 792.0525907000 0.5360341985
S 1
1 359.7308603000 1.0000000000
S 1
1 169.5415972000 1.0000000000
S 1
1 82.7959185000 1.0000000000
S 1
1 41.8256108000 1.0000000000
S 1
1 21.8145863000 1.0000000000
S 1
1 11.7218317000 1.0000000000
S 1
1 6.4738351000 1.0000000000
S 1
1 3.6654054000 1.0000000000
S 1
1 2.1215801000 1.0000000000
S 1
1 1.2516094000 1.0000000000
S 1
1 0.7501797000 1.0000000000
S 1
1 0.4552973000 1.0000000000
S 1
1 0.2788352000 1.0000000000
S 1
1 0.1717003000 1.0000000000
S 1
1 0.1059224000 1.0000000000
P 2
1 1557.7963751000 0.3138479109
2 630.1560702000 0.7355811821
P 1
1 263.2713726000 1.0000000000
P 1
1 113.3876764000 1.0000000000
P 1
1 50.2381020000 1.0000000000
P 1
1 22.8462017000 1.0000000000
P 1
1 10.6372164000 1.0000000000
P 1
1 5.0571995000 1.0000000000
P 1
1 2.4480253000 1.0000000000
P 1
1 1.2028999000 1.0000000000
P 1
1 0.5980988000 1.0000000000
P 1
1 0.2999287000 1.0000000000
P 1
1 0.1511818000 1.0000000000
P 1
1 0.0763359000 1.0000000000
D 2
1 392.1754422000 0.2394973913
2 158.0597704000 0.8166157766
D 1
1 66.2444863000 1.0000000000
D 1
1 28.7913458000 1.0000000000
D 1
1 12.9358225000 1.0000000000
D 1
1 5.9871856000 1.0000000000
D 1
1 2.8436179000 1.0000000000
D 1
1 1.3801307000 1.0000000000
D 1
1 0.6814344000 1.0000000000
D 1
1 0.3406686000 1.0000000000
D 1
1 0.1715993000 1.0000000000
D 1
1 0.0866555000 1.0000000000
F 2
1 117.4144538000 0.2605830257
2 41.7816858000 0.8299634603
F 1
1 17.9784714000 1.0000000000
F 1
1 7.9363928000 1.0000000000
F 1
1 3.6932116000 1.0000000000
F 1
1 1.6914194000 1.0000000000
F 1
1 0.7299619000 1.0000000000
F 1
1 0.3891775000 1.0000000000
F 1
1 0.1929936000 1.0000000000
F 1
1 0.0980379000 1.0000000000
G 3
1 44.9774356000 0.0994977967
2 18.7605416000 0.3731491849
3 8.0865939000 0.6830464439
G 1
1 3.5786396000 1.0000000000
G 1
1 1.6144489000 1.0000000000
G 1
1 0.7369216000 1.0000000000
G 1
1 0.3376980000 1.0000000000
H 1
1 9.3259890859 1.0000000000
H 1
1 2.8245402122 1.0000000000
H 1
1 0.8554618000 1.0000000000
I 1
1 5.1324098815 1.0000000000
end;
---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type Co : 19s14p12d10f7g3h1i contracted to 16s13p11d9f5g3h1i pattern {4111111111111111/2111111111111/21111111111/211111111/31111/111/1}
Group 2 Type O : 14s10p6d2f1g contracted to 10s8p4d2f1g pattern {5111111111/31111111/3111/11/1}
Group 3 Type H : 4s2p2d contracted to 2s2p2d pattern {31/11/11}
Atom 0Co basis set group => 1
Atom 1O basis set group => 2
Atom 2H basis set group => 3
Atom 3H basis set group => 3
-------------------------------------
AUXILIARY/C BASIS SET IN INPUT FORMAT
-------------------------------------
# Auxiliary/C basis set for element : H
NewAuxCGTO H
S 3
1 22.0683430000 0.0424380615
2 4.3905712000 0.3158026706
3 1.0540787000 0.7340270752
S 1
1 0.2717874000 1.0000000000
P 1
1 1.8529979000 1.0000000000
P 1
1 0.3881034000 1.0000000000
D 1
1 2.5579933000 1.0000000000
D 1
1 0.3292649000 1.0000000000
end;
# Auxiliary/C basis set for element : O
NewAuxCGTO O
S 5
1 625.2829811000 0.1026044623
2 253.9327418000 0.1067429875
3 109.0492955000 0.3296582159
4 49.4230056000 0.3364400518
5 23.5805211000 0.2539781934
S 1
1 11.8077591000 1.0000000000
S 1
1 6.1827814000 1.0000000000
S 1
1 3.3709061000 1.0000000000
S 1
1 1.9042805000 1.0000000000
S 1
1 1.1085447000 1.0000000000
S 1
1 0.6609886000 1.0000000000
S 1
1 0.4010814000 1.0000000000
S 1
1 0.2459769000 1.0000000000
S 1
1 0.1513939000 1.0000000000
P 3
1 77.6874838000 0.2736808618
2 22.4153884000 0.5878649374
3 9.8906463000 0.2677791915
P 1
1 5.4848863000 1.0000000000
P 1
1 2.9732983000 1.0000000000
P 1
1 1.4735260000 1.0000000000
P 1
1 0.7360341000 1.0000000000
P 1
1 0.3697414000 1.0000000000
P 1
1 0.1863721000 1.0000000000
P 1
1 0.0949906000 1.0000000000
D 3
1 37.7071074000 0.0638928330
2 14.7752543000 0.2573044640
3 5.8470900000 0.7766051367
D 1
1 2.3304365000 1.0000000000
D 1
1 0.9328267000 1.0000000000
D 1
1 0.3739285000 1.0000000000
F 1
1 3.0293422000 1.0000000000
F 1
1 0.9248490000 1.0000000000
G 1
1 1.6934809000 1.0000000000
end;
# Auxiliary/C basis set for element : Co
NewAuxCGTO Co
S 4
1 10681.9456220000 0.0890579761
2 4311.8060438000 0.1153384309
3 1811.9989277000 0.3510953446
4 792.0525907000 0.5360341985
S 1
1 359.7308603000 1.0000000000
S 1
1 169.5415972000 1.0000000000
S 1
1 82.7959185000 1.0000000000
S 1
1 41.8256108000 1.0000000000
S 1
1 21.8145863000 1.0000000000
S 1
1 11.7218317000 1.0000000000
S 1
1 6.4738351000 1.0000000000
S 1
1 3.6654054000 1.0000000000
S 1
1 2.1215801000 1.0000000000
S 1
1 1.2516094000 1.0000000000
S 1
1 0.7501797000 1.0000000000
S 1
1 0.4552973000 1.0000000000
S 1
1 0.2788352000 1.0000000000
S 1
1 0.1717003000 1.0000000000
S 1
1 0.1059224000 1.0000000000
P 2
1 1557.7963751000 0.3138479109
2 630.1560702000 0.7355811821
P 1
1 263.2713726000 1.0000000000
P 1
1 113.3876764000 1.0000000000
P 1
1 50.2381020000 1.0000000000
P 1
1 22.8462017000 1.0000000000
P 1
1 10.6372164000 1.0000000000
P 1
1 5.0571995000 1.0000000000
P 1
1 2.4480253000 1.0000000000
P 1
1 1.2028999000 1.0000000000
P 1
1 0.5980988000 1.0000000000
P 1
1 0.2999287000 1.0000000000
P 1
1 0.1511818000 1.0000000000
P 1
1 0.0763359000 1.0000000000
D 2
1 392.1754422000 0.2394973913
2 158.0597704000 0.8166157766
D 1
1 66.2444863000 1.0000000000
D 1
1 28.7913458000 1.0000000000
D 1
1 12.9358225000 1.0000000000
D 1
1 5.9871856000 1.0000000000
D 1
1 2.8436179000 1.0000000000
D 1
1 1.3801307000 1.0000000000
D 1
1 0.6814344000 1.0000000000
D 1
1 0.3406686000 1.0000000000
D 1
1 0.1715993000 1.0000000000
D 1
1 0.0866555000 1.0000000000
F 2
1 117.4144538000 0.2605830257
2 41.7816858000 0.8299634603
F 1
1 17.9784714000 1.0000000000
F 1
1 7.9363928000 1.0000000000
F 1
1 3.6932116000 1.0000000000
F 1
1 1.6914194000 1.0000000000
F 1
1 0.7299619000 1.0000000000
F 1
1 0.3891775000 1.0000000000
F 1
1 0.1929936000 1.0000000000
F 1
1 0.0980379000 1.0000000000
G 3
1 44.9774356000 0.0994977967
2 18.7605416000 0.3731491849
3 8.0865939000 0.6830464439
G 1
1 3.5786396000 1.0000000000
G 1
1 1.6144489000 1.0000000000
G 1
1 0.7369216000 1.0000000000
G 1
1 0.3376980000 1.0000000000
H 1
1 9.3259890859 1.0000000000
H 1
1 2.8245402122 1.0000000000
H 1
1 0.8554618000 1.0000000000
I 1
1 5.1324098815 1.0000000000
end;
----------------------------------
AUXILIARY/JK BASIS SET INFORMATION
----------------------------------
There are 3 groups of distinct atoms
Group 1 Type Co : 19s14p12d10f7g3h1i contracted to 16s13p11d9f5g3h1i pattern {4111111111111111/2111111111111/21111111111/211111111/31111/111/1}
Group 2 Type O : 14s10p6d2f1g contracted to 10s8p4d2f1g pattern {5111111111/31111111/3111/11/1}
Group 3 Type H : 4s2p2d contracted to 2s2p2d pattern {31/11/11}
Atom 0Co basis set group => 1
Atom 1O basis set group => 2
Atom 2H basis set group => 3
Atom 3H basis set group => 3
--------------------------------------
AUXILIARY/JK BASIS SET IN INPUT FORMAT
--------------------------------------
# Auxiliary/JK basis set for element : H
NewAuxJKGTO H
S 3
1 22.0683430000 0.0424380615
2 4.3905712000 0.3158026706
3 1.0540787000 0.7340270752
S 1
1 0.2717874000 1.0000000000
P 1
1 1.8529979000 1.0000000000
P 1
1 0.3881034000 1.0000000000
D 1
1 2.5579933000 1.0000000000
D 1
1 0.3292649000 1.0000000000
end;
# Auxiliary/JK basis set for element : O
NewAuxJKGTO O
S 5
1 625.2829811000 0.1026044623
2 253.9327418000 0.1067429875
3 109.0492955000 0.3296582159
4 49.4230056000 0.3364400518
5 23.5805211000 0.2539781934
S 1
1 11.8077591000 1.0000000000
S 1
1 6.1827814000 1.0000000000
S 1
1 3.3709061000 1.0000000000
S 1
1 1.9042805000 1.0000000000
S 1
1 1.1085447000 1.0000000000
S 1
1 0.6609886000 1.0000000000
S 1
1 0.4010814000 1.0000000000
S 1
1 0.2459769000 1.0000000000
S 1
1 0.1513939000 1.0000000000
P 3
1 77.6874838000 0.2736808618
2 22.4153884000 0.5878649374
3 9.8906463000 0.2677791915
P 1
1 5.4848863000 1.0000000000
P 1
1 2.9732983000 1.0000000000
P 1
1 1.4735260000 1.0000000000
P 1
1 0.7360341000 1.0000000000
P 1
1 0.3697414000 1.0000000000
P 1
1 0.1863721000 1.0000000000
P 1
1 0.0949906000 1.0000000000
D 3
1 37.7071074000 0.0638928330
2 14.7752543000 0.2573044640
3 5.8470900000 0.7766051367
D 1
1 2.3304365000 1.0000000000
D 1
1 0.9328267000 1.0000000000
D 1
1 0.3739285000 1.0000000000
F 1
1 3.0293422000 1.0000000000
F 1
1 0.9248490000 1.0000000000
G 1
1 1.6934809000 1.0000000000
end;
# Auxiliary/JK basis set for element : Co
NewAuxJKGTO Co
S 4
1 10681.9456220000 0.0890579761
2 4311.8060438000 0.1153384309
3 1811.9989277000 0.3510953446
4 792.0525907000 0.5360341985
S 1
1 359.7308603000 1.0000000000
S 1
1 169.5415972000 1.0000000000
S 1
1 82.7959185000 1.0000000000
S 1
1 41.8256108000 1.0000000000
S 1
1 21.8145863000 1.0000000000
S 1
1 11.7218317000 1.0000000000
S 1
1 6.4738351000 1.0000000000
S 1
1 3.6654054000 1.0000000000
S 1
1 2.1215801000 1.0000000000
S 1
1 1.2516094000 1.0000000000
S 1
1 0.7501797000 1.0000000000
S 1
1 0.4552973000 1.0000000000
S 1
1 0.2788352000 1.0000000000
S 1
1 0.1717003000 1.0000000000
S 1
1 0.1059224000 1.0000000000
P 2
1 1557.7963751000 0.3138479109
2 630.1560702000 0.7355811821
P 1
1 263.2713726000 1.0000000000
P 1
1 113.3876764000 1.0000000000
P 1
1 50.2381020000 1.0000000000
P 1
1 22.8462017000 1.0000000000
P 1
1 10.6372164000 1.0000000000
P 1
1 5.0571995000 1.0000000000
P 1
1 2.4480253000 1.0000000000
P 1
1 1.2028999000 1.0000000000
P 1
1 0.5980988000 1.0000000000
P 1
1 0.2999287000 1.0000000000
P 1
1 0.1511818000 1.0000000000
P 1
1 0.0763359000 1.0000000000
D 2
1 392.1754422000 0.2394973913
2 158.0597704000 0.8166157766
D 1
1 66.2444863000 1.0000000000
D 1
1 28.7913458000 1.0000000000
D 1
1 12.9358225000 1.0000000000
D 1
1 5.9871856000 1.0000000000
D 1
1 2.8436179000 1.0000000000
D 1
1 1.3801307000 1.0000000000
D 1
1 0.6814344000 1.0000000000
D 1
1 0.3406686000 1.0000000000
D 1
1 0.1715993000 1.0000000000
D 1
1 0.0866555000 1.0000000000
F 2
1 117.4144538000 0.2605830257
2 41.7816858000 0.8299634603
F 1
1 17.9784714000 1.0000000000
F 1
1 7.9363928000 1.0000000000
F 1
1 3.6932116000 1.0000000000
F 1
1 1.6914194000 1.0000000000
F 1
1 0.7299619000 1.0000000000
F 1
1 0.3891775000 1.0000000000
F 1
1 0.1929936000 1.0000000000
F 1
1 0.0980379000 1.0000000000
G 3
1 44.9774356000 0.0994977967
2 18.7605416000 0.3731491849
3 8.0865939000 0.6830464439
G 1
1 3.5786396000 1.0000000000
G 1
1 1.6144489000 1.0000000000
G 1
1 0.7369216000 1.0000000000
G 1
1 0.3376980000 1.0000000000
H 1
1 9.3259890859 1.0000000000
H 1
1 2.8245402122 1.0000000000
H 1
1 0.8554618000 1.0000000000
I 1
1 5.1324098815 1.0000000000
end;
Checking for AutoStart:
The File: CoOH2.gbw exists
Trying to determine its content:
... Fine, the file contains calculation information
... Fine, the calculation information was read
... Fine, the file contains a basis set
... Fine, the basis set was read
... Fine, the file contains a geometry
... Fine, the geometry was read
... Fine, the file contains a set of orbitals
... Fine, the orbitals can be read
=> possible old guess file was deleted
=> GBW file was renamed to GES file
=> GES file is set as startup file
=> Guess is set to MORead
... now leaving AutoStart
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
Gaussian basis set:
# of primitive gaussian shells ... 68
# of primitive gaussian functions ... 154
# of contracted shells ... 34
# of contracted basis functions ... 88
Highest angular momentum ... 3
Maximum contraction depth ... 8
Auxiliary gaussian basis set:
# of primitive gaussian shells ... 115
# of primitive gaussian functions ... 437
# of contracted shells ... 95
# of contracted aux-basis functions ... 377
Highest angular momentum ... 6
Maximum contraction depth ... 5
Ratio of auxiliary to basis functions ... 4.28
Integral package used ... LIBINT
One Electron integrals ... done
Ordering auxiliary basis shells ... done
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
Pre-screening matrix ... done
Shell pair data ...
Ordering of the shell pairs ... done ( 0.000 sec) 499 of 595 pairs
Determination of significant pairs ... done ( 0.000 sec)
Creation of shell pair data ... done ( 0.000 sec)
Storage of shell pair data ... done ( 0.000 sec)
Shell pair data done in ( 0.000 sec)
Computing two index integrals ... done
Cholesky decomposition of the V-matrix ... done
Timings:
Total evaluation time ... 0.153 sec ( 0.003 min)
One electron matrix time ... 0.006 sec ( 0.000 min) = 3.9%
Schwartz matrix evaluation time ... 0.086 sec ( 0.001 min) = 56.4%
Two index repulsion integral time ... 0.017 sec ( 0.000 min) = 11.2%
Cholesky decomposition of V ... 0.002 sec ( 0.000 min) = 1.2%
Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0%
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
RI-approximation to the Coulomb term is turned on
Number of auxiliary basis functions .... 377
RIJ-COSX (HFX calculated with COS-X)).... on
General Settings:
Integral files IntName .... CoOH2
Hartree-Fock type HFTyp .... CASSCF
Total Charge Charge .... 2
Multiplicity Mult .... 4
Number of Electrons NEL .... 35
Basis Dimension Dim .... 88
Nuclear Repulsion ENuc .... 43.5223399429 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.895e-03
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
Total time needed ... 0.001 sec
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: CoOH2.ges
Input Geometry matches current geometry (good)
Input basis set matches current basis set (good)
MOs were renormalized
Gram-Schmidt orthogonalization of all MOs with pivot on actives
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
----------------------
INITIAL GUESS ORBITALS
----------------------
0 1 2 3 4 5
-283.75514 -35.54607 -30.80155 -30.80155 -30.80144 -20.82099
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
-------- -------- -------- -------- -------- --------
0Co 1s 0.997703 -0.317282 0.000000 -0.000000 -0.000048 -0.000000
0Co 2s 0.007194 1.037778 -0.000000 0.000000 0.000155 -0.000001
0Co 3s -0.002382 0.034240 0.000000 -0.000000 -0.000008 -0.000002
0Co 4s 0.001533 -0.008455 -0.000000 0.000000 0.000020 0.000005
0Co 5s -0.000439 0.001908 0.000000 0.000000 -0.000059 -0.000008
0Co 6s 0.000206 -0.000867 0.000000 -0.000000 0.000072 0.000002
0Co 1pz -0.000000 -0.000000 -0.000908 0.991371 0.000087 0.000000
0Co 1px -0.000001 -0.000145 0.000139 -0.000086 0.991369 -0.000000
0Co 1py -0.000000 -0.000000 -0.991371 -0.000908 0.000139 -0.000000
0Co 2pz -0.000000 -0.000000 -0.000021 0.023011 0.000002 -0.000000
0Co 2px 0.000001 -0.000017 0.000003 -0.000002 0.023020 0.000001
0Co 2py 0.000000 -0.000000 -0.023011 -0.000021 0.000003 -0.000000
0Co 3pz -0.000000 0.000000 0.000004 -0.003932 -0.000000 0.000000
0Co 3px -0.000002 0.000013 -0.000001 0.000000 -0.003952 -0.000001
0Co 3py 0.000000 -0.000000 0.003932 0.000004 -0.000001 -0.000000
0Co 1dz2 0.000000 0.000000 -0.000000 -0.000000 0.000012 0.000001
0Co 1dxz 0.000000 0.000000 0.000000 -0.000017 -0.000000 0.000000
0Co 1dyz 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
0Co 1dx2y2 -0.000001 -0.000001 -0.000000 0.000000 -0.000021 -0.000002
0Co 1dxy 0.000000 -0.000000 0.000017 0.000000 -0.000000 -0.000000
0Co 2dz2 -0.000001 0.000004 0.000000 0.000000 -0.000012 -0.000003
0Co 2dxz 0.000000 -0.000000 -0.000000 0.000006 0.000000 -0.000000
0Co 2dyz 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
0Co 2dx2y2 0.000002 -0.000006 -0.000000 0.000000 0.000022 0.000008
0Co 2dxy 0.000000 0.000000 -0.000006 -0.000000 0.000000 0.000000
0Co 3dz2 0.000003 -0.000012 -0.000000 -0.000000 0.000024 0.000008
0Co 3dxz -0.000000 0.000000 0.000000 -0.000001 -0.000000 0.000000
0Co 3dyz 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
0Co 3dx2y2 -0.000005 0.000018 0.000000 0.000000 -0.000041 -0.000020
0Co 3dxy -0.000000 -0.000000 0.000002 0.000000 0.000000 -0.000000
0Co 4pz 0.000000 -0.000000 -0.000001 0.000867 0.000000 -0.000000
0Co 4px 0.000003 -0.000014 0.000000 -0.000000 0.000896 -0.000003
0Co 4py 0.000000 0.000000 -0.000867 -0.000001 0.000000 0.000000
0Co 4dz2 -0.000005 0.000020 0.000000 0.000000 -0.000035 -0.000008
0Co 4dxz 0.000000 -0.000000 -0.000000 0.000001 0.000000 -0.000000
0Co 4dyz -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
0Co 4dx2y2 0.000008 -0.000031 -0.000000 -0.000000 0.000061 0.000023
0Co 4dxy 0.000000 0.000000 -0.000002 -0.000000 -0.000000 0.000000
0Co 1f0 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
0Co 1f+1 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
0Co 1f-1 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
0Co 1f+2 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
0Co 1f-2 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
0Co 1f+3 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0Co 1f-3 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
1O 1s -0.000000 0.000000 0.000000 0.000000 -0.000001 -0.435646
1O 2s 0.000001 -0.000001 -0.000000 -0.000000 0.000004 -0.642409
1O 3s -0.000002 0.000006 0.000000 0.000001 -0.000023 -0.021780
1O 4s 0.000004 -0.000018 0.000000 -0.000002 0.000022 0.008591
1O 5s -0.000015 0.000057 0.000001 -0.000001 0.000117 -0.003561
1O 1pz -0.000000 0.000000 -0.000000 -0.000004 -0.000000 0.000002
1O 1px 0.000002 -0.000008 -0.000000 0.000000 0.000033 -0.001444
1O 1py -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000001
1O 2pz 0.000000 -0.000000 0.000000 0.000013 0.000000 -0.000002
1O 2px -0.000012 0.000043 0.000001 -0.000001 -0.000116 0.001416
1O 2py 0.000000 -0.000001 0.000019 0.000000 0.000000 -0.000001
1O 3pz -0.000000 0.000000 -0.000000 -0.000018 -0.000000 0.000001
1O 3px 0.000017 -0.000069 0.000000 -0.000000 0.000243 -0.000524
1O 3py -0.000000 -0.000000 0.000041 0.000000 0.000000 0.000000
1O 1dz2 -0.000001 0.000001 0.000000 -0.000000 0.000002 -0.000001
1O 1dxz -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
1O 1dyz 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
1O 1dx2y2 0.000000 -0.000000 -0.000000 0.000000 0.000002 -0.000003
1O 1dxy 0.000000 0.000000 -0.000003 -0.000000 -0.000000 0.000000
1O 2dz2 0.000004 -0.000010 -0.000001 0.000001 -0.000009 -0.000369
1O 2dxz 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000001
1O 2dyz -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001
1O 2dx2y2 0.000001 -0.000004 0.000000 -0.000000 0.000002 -0.000161
1O 2dxy -0.000000 -0.000001 0.000022 0.000000 0.000000 0.000000
1O 1f0 -0.000000 0.000000 0.000000 0.000001 -0.000000 0.000000
1O 1f+1 0.000000 -0.000001 -0.000000 0.000000 -0.000003 -0.000034
1O 1f-1 0.000000 0.000000 -0.000003 -0.000000 -0.000000 0.000000
1O 1f+2 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000
1O 1f-2 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
1O 1f+3 -0.000001 0.000003 0.000000 -0.000000 -0.000002 0.000050
1O 1f-3 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
2H 1s -0.000001 0.000003 0.000001 0.000000 0.000004 -0.000388
2H 2s 0.000011 -0.000036 -0.000051 0.000001 -0.000048 -0.000594
2H 3s -0.000011 0.000042 0.000010 -0.000000 -0.000074 0.000688
2H 1pz -0.000000 0.000000 0.000000 0.000002 -0.000000 0.000000
2H 1px -0.000003 0.000010 0.000011 -0.000000 -0.000019 0.000199
2H 1py -0.000002 0.000007 0.000011 -0.000001 0.000012 0.000345
3H 1s -0.000001 0.000002 -0.000001 0.000000 0.000004 -0.000388
3H 2s 0.000011 -0.000037 0.000049 0.000002 -0.000047 -0.000594
3H 3s -0.000011 0.000042 -0.000010 -0.000000 -0.000074 0.000688
3H 1pz 0.000000 0.000000 0.000000 0.000002 -0.000000 -0.000001
3H 1px -0.000003 0.000010 -0.000011 -0.000000 -0.000020 0.000199
3H 1py 0.000002 -0.000007 0.000010 0.000001 -0.000012 -0.000345
6 7 8 9 10 11
-5.19710 -3.68656 -3.68653 -3.68614 -1.58157 -0.95384
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
-------- -------- -------- -------- -------- --------
0Co 1s 0.116959 -0.000000 0.000000 0.000161 0.000029 0.000000
0Co 2s -0.460888 0.000000 -0.000000 -0.000529 -0.000121 -0.000000
0Co 3s 0.629362 -0.000000 0.000000 0.001106 0.000166 0.000000
0Co 4s 0.479049 0.000000 0.000000 0.000277 0.000416 0.000001
0Co 5s 0.012871 -0.000000 -0.000000 -0.000405 -0.000489 -0.000002
0Co 6s -0.004137 0.000000 -0.000000 0.000145 -0.001133 -0.000002
0Co 1pz 0.000000 0.000365 -0.378525 -0.000030 -0.000000 0.000000
0Co 1px 0.000381 -0.000060 0.000030 -0.378563 -0.000098 -0.000000
0Co 1py 0.000000 0.378523 0.000365 -0.000060 0.000000 0.000073
0Co 2pz -0.000000 -0.000841 0.872340 0.000070 0.000000 -0.000000
0Co 2px -0.000825 0.000137 -0.000070 0.872472 0.000215 0.000001
0Co 2py -0.000000 -0.872331 -0.000841 0.000137 -0.000000 -0.000173
0Co 3pz -0.000000 -0.000254 0.263081 0.000021 -0.000000 -0.000000
0Co 3px -0.000418 0.000041 -0.000021 0.262954 0.000386 0.000000
0Co 3py -0.000000 -0.263090 -0.000254 0.000041 0.000000 -0.000248
0Co 1dz2 0.000014 -0.000000 -0.000000 0.000192 0.000059 -0.000000
0Co 1dxz -0.000000 0.000000 -0.000324 -0.000000 -0.000000 0.000000
0Co 1dyz 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
0Co 1dx2y2 -0.000028 -0.000000 0.000000 -0.000333 -0.000103 0.000001
0Co 1dxy -0.000000 0.000323 0.000000 -0.000000 0.000000 0.000202
0Co 2dz2 0.000047 -0.000000 -0.000000 0.000219 0.000041 -0.000000
0Co 2dxz -0.000000 0.000000 -0.000352 -0.000000 0.000000 0.000000
0Co 2dyz 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
0Co 2dx2y2 -0.000091 -0.000000 0.000000 -0.000383 -0.000080 0.000001
0Co 2dxy 0.000000 0.000348 0.000000 -0.000000 -0.000000 0.000215
0Co 3dz2 -0.000024 0.000000 -0.000000 0.000098 0.000023 0.000000
0Co 3dxz -0.000000 0.000000 -0.000146 -0.000000 -0.000000 -0.000000
0Co 3dyz 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
0Co 3dx2y2 0.000043 -0.000000 0.000000 -0.000170 -0.000010 -0.000001
0Co 3dxy -0.000000 0.000147 0.000000 0.000000 0.000000 -0.000170
0Co 4pz -0.000000 -0.000002 0.002214 0.000000 0.000000 0.000001
0Co 4px -0.000055 0.000000 -0.000000 0.002146 -0.001574 -0.000003
0Co 4py 0.000000 -0.002220 -0.000002 0.000000 -0.000000 0.001190
0Co 4dz2 0.000058 -0.000000 0.000000 -0.000016 0.000508 0.000000
0Co 4dxz 0.000000 -0.000000 0.000026 0.000000 0.000001 0.000002
0Co 4dyz -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
0Co 4dx2y2 -0.000106 0.000000 -0.000000 0.000024 -0.000958 0.000000
0Co 4dxy 0.000000 -0.000033 -0.000000 -0.000000 -0.000000 0.001752
0Co 1f0 0.000000 -0.000000 0.000021 0.000000 0.000000 -0.000000
0Co 1f+1 0.000003 0.000000 -0.000000 0.000027 0.000003 0.000000
0Co 1f-1 0.000000 -0.000007 -0.000000 0.000000 -0.000000 -0.000001
0Co 1f+2 -0.000000 0.000000 -0.000032 -0.000000 -0.000000 -0.000000
0Co 1f-2 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000
0Co 1f+3 0.000005 0.000000 -0.000000 0.000039 0.000004 0.000000
0Co 1f-3 0.000000 -0.000039 -0.000000 0.000000 0.000000 -0.000005
1O 1s -0.000000 0.000000 0.000000 -0.000002 0.096968 -0.000005
1O 2s -0.000001 0.000000 -0.000000 0.000001 0.234788 -0.000011
1O 3s -0.000010 0.000000 0.000002 -0.000066 -0.330371 0.000016
1O 4s 0.000006 -0.000001 -0.000006 0.000234 -0.476329 0.000032
1O 5s 0.000248 -0.000002 -0.000003 -0.000250 -0.172363 0.000031
1O 1pz 0.000000 -0.000000 0.000001 -0.000000 0.000067 0.000350
1O 1px -0.000016 0.000000 0.000000 -0.000028 -0.047375 0.000166
1O 1py 0.000000 0.000001 -0.000000 -0.000001 0.000035 0.367009
1O 2pz -0.000000 0.000000 0.000005 0.000000 0.000076 0.000317
1O 2px 0.000118 -0.000001 -0.000003 0.000030 -0.051191 0.000153
1O 2py -0.000003 -0.000004 0.000001 0.000005 0.000034 0.331817
1O 3pz 0.000000 -0.000000 -0.000009 -0.000000 0.000010 0.000147
1O 3px -0.000145 -0.000001 -0.000002 -0.000056 0.002233 0.000081
1O 3py -0.000001 0.000035 0.000000 0.000002 0.000006 0.154089
1O 1dz2 0.000007 -0.000001 -0.000000 -0.000003 0.003196 0.000001
1O 1dxz 0.000000 -0.000000 0.000000 -0.000000 0.000006 0.000011
1O 1dyz -0.000000 0.000000 0.000000 -0.000000 -0.000007 -0.000016
1O 1dx2y2 0.000002 -0.000000 -0.000000 0.000003 0.001462 0.000012
1O 1dxy 0.000000 -0.000001 -0.000000 -0.000000 -0.000000 0.011615
1O 2dz2 -0.000055 0.000002 0.000001 0.000003 0.011116 0.000001
1O 2dxz -0.000001 0.000000 -0.000002 0.000000 0.000019 0.000032
1O 2dyz 0.000000 -0.000000 -0.000000 0.000000 -0.000022 -0.000052
1O 2dx2y2 -0.000019 0.000001 0.000001 -0.000014 0.003201 0.000035
1O 2dxy -0.000002 0.000008 0.000000 0.000003 -0.000003 0.033306
1O 1f0 0.000000 -0.000000 0.000000 -0.000000 -0.000009 -0.000014
1O 1f+1 -0.000005 0.000000 0.000000 -0.000001 0.002639 -0.000003
1O 1f-1 0.000000 -0.000001 -0.000000 -0.000000 -0.000002 -0.006153
1O 1f+2 0.000000 -0.000000 0.000000 -0.000000 -0.000002 -0.000010
1O 1f-2 0.000000 -0.000000 -0.000000 0.000000 -0.000010 -0.000012
1O 1f+3 0.000010 -0.000000 -0.000000 0.000003 -0.004949 0.000000
1O 1f-3 0.000000 0.000000 -0.000000 -0.000000 0.000007 0.000107
2H 1s 0.000016 0.000002 -0.000000 -0.000003 -0.079394 0.134918
2H 2s -0.000219 -0.000019 0.000005 -0.000022 -0.061662 0.165388
2H 3s 0.000191 -0.000007 -0.000001 0.000075 -0.003069 0.035124
2H 1pz 0.000000 -0.000000 0.000002 -0.000000 0.000003 0.000011
2H 1px 0.000029 0.000003 -0.000001 0.000015 0.008105 -0.016314
2H 1py 0.000041 0.000001 -0.000002 0.000014 0.013443 -0.009192
3H 1s 0.000016 -0.000001 -0.000000 -0.000003 -0.079410 -0.134927
3H 2s -0.000226 0.000022 0.000006 -0.000008 -0.061667 -0.165407
3H 3s 0.000194 0.000007 -0.000001 0.000071 -0.003069 -0.035135
3H 1pz 0.000000 -0.000000 0.000002 -0.000000 -0.000023 -0.000028
3H 1px 0.000031 -0.000004 -0.000001 0.000012 0.008092 0.016306
3H 1py -0.000043 0.000003 0.000002 -0.000010 -0.013453 -0.009208
12 13 14 15 16 17
-0.83104 -0.76078 -1.05006 -1.05053 -1.05033 -1.05002
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-------- -------- -------- -------- -------- --------
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0Co 2s 0.003545 0.000009 -0.000000 0.000000 0.000136 -0.000000
0Co 3s -0.006917 -0.000019 0.000000 -0.000000 -0.000444 0.000000
0Co 4s -0.011029 -0.000030 0.000000 -0.000000 -0.000204 0.000000
0Co 5s 0.021417 0.000068 -0.000001 0.000000 0.000834 -0.000000
0Co 6s 0.025024 0.000048 0.000000 -0.000000 0.000623 0.000000
0Co 1pz 0.000000 -0.000368 0.000000 -0.000000 -0.000000 -0.000555
0Co 1px 0.002004 0.000004 -0.000000 0.000000 0.000379 -0.000000
0Co 1py 0.000000 0.000000 -0.000545 -0.000000 0.000000 0.000000
0Co 2pz -0.000000 0.000917 -0.000000 0.000000 0.000000 0.001591
0Co 2px -0.005074 -0.000010 0.000000 -0.000000 -0.001082 0.000000
0Co 2py -0.000000 -0.000001 0.001562 0.000000 -0.000000 -0.000000
0Co 3pz -0.000001 0.001017 -0.000000 -0.000000 -0.000000 -0.000331
0Co 3px -0.004850 -0.000008 -0.000000 0.000000 0.000139 -0.000000
0Co 3py -0.000000 -0.000001 -0.000332 -0.000000 0.000000 -0.000000
0Co 1dz2 -0.002183 -0.000004 -0.000000 -0.000000 0.624030 0.000000
0Co 1dxz 0.000003 -0.001568 -0.000000 0.000000 0.000000 0.624144
0Co 1dyz 0.000000 -0.000001 0.000000 0.623949 -0.000000 0.000000
0Co 1dx2y2 0.003788 0.000009 0.000000 0.000000 -0.000223 0.000000
0Co 1dxy -0.000000 0.000001 0.624127 0.000000 -0.000000 -0.000000
0Co 2dz2 -0.001534 -0.000003 -0.000000 -0.000000 0.418687 -0.000000
0Co 2dxz 0.000002 -0.001590 -0.000000 0.000000 0.000000 0.418760
0Co 2dyz 0.000000 -0.000001 0.000000 0.418678 0.000000 0.000000
0Co 2dx2y2 0.002669 0.000006 0.000000 0.000000 -0.000068 0.000000
0Co 2dxy -0.000000 0.000001 0.418743 0.000000 -0.000000 -0.000000
0Co 3dz2 -0.001056 -0.000003 0.000000 -0.000000 0.199284 -0.000000
0Co 3dxz 0.000001 0.001090 0.000000 -0.000000 -0.000000 0.198962
0Co 3dyz 0.000000 -0.000001 -0.000000 0.199342 0.000000 -0.000000
0Co 3dx2y2 0.001793 0.000006 -0.000000 0.000000 0.000040 -0.000000
0Co 3dxy -0.000000 -0.000001 0.199027 -0.000000 0.000000 0.000000
0Co 4pz 0.000003 -0.005769 0.000000 -0.000000 -0.000001 -0.001888
0Co 4px 0.028816 0.000054 -0.000001 0.000000 0.001682 -0.000000
0Co 4py 0.000001 0.000005 -0.001811 -0.000000 0.000000 0.000000
0Co 4dz2 -0.007611 -0.000011 -0.000000 0.000000 -0.000989 -0.000000
0Co 4dxz 0.000003 -0.009057 0.000000 -0.000000 -0.000000 -0.000891
0Co 4dyz -0.000000 0.000000 -0.000000 -0.000644 0.000000 -0.000000
0Co 4dx2y2 0.013279 0.000019 0.000000 -0.000000 0.000657 0.000000
0Co 4dxy 0.000002 0.000009 -0.000886 -0.000000 -0.000000 -0.000000
0Co 1f0 0.000000 0.000006 -0.000000 0.000000 -0.000000 0.000197
0Co 1f+1 -0.000027 -0.000000 0.000000 0.000000 -0.000272 -0.000000
0Co 1f-1 -0.000000 -0.000000 0.000079 -0.000000 -0.000000 0.000000
0Co 1f+2 -0.000000 -0.000008 0.000000 0.000000 -0.000000 -0.000255
0Co 1f-2 0.000000 0.000000 -0.000000 -0.000241 0.000000 -0.000000
0Co 1f+3 -0.000035 -0.000000 -0.000000 0.000000 -0.000010 0.000000
0Co 1f-3 0.000000 -0.000000 0.000311 0.000000 -0.000000 -0.000000
1O 1s -0.026046 0.000007 -0.000000 -0.000000 -0.000212 0.000000
1O 2s -0.064427 0.000016 0.000000 -0.000000 -0.000502 0.000001
1O 3s 0.105696 -0.000022 -0.000001 0.000001 0.000573 -0.000002
1O 4s 0.134088 -0.000072 0.000003 -0.000003 0.001800 0.000002
1O 5s 0.169771 0.000059 0.000005 -0.000002 0.001155 -0.000002
1O 1pz 0.000519 -0.464248 0.000001 -0.000001 -0.000002 -0.001971
1O 1px -0.406461 -0.000581 -0.000000 0.000000 -0.002484 -0.000000
1O 1py 0.000190 0.000445 -0.000319 -0.000000 0.000001 0.000002
1O 2pz 0.000457 -0.416487 0.000002 -0.000001 -0.000002 -0.002068
1O 2px -0.359209 -0.000513 0.000002 -0.000002 -0.002766 0.000001
1O 2py 0.000163 0.000399 -0.000113 0.000000 0.000002 0.000002
1O 3pz 0.000305 -0.315038 0.000002 -0.000001 -0.000002 -0.000847
1O 3px -0.256793 -0.000402 0.000002 -0.000001 -0.000099 -0.000000
1O 3py 0.000096 0.000302 0.001159 -0.000000 0.000002 0.000002
1O 1dz2 0.005037 0.000009 0.000000 -0.000000 0.000031 -0.000000
1O 1dxz 0.000013 -0.003701 -0.000000 0.000000 0.000000 -0.000013
1O 1dyz -0.000007 0.000002 0.000000 -0.000000 -0.000000 0.000000
1O 1dx2y2 -0.001210 -0.000004 0.000000 -0.000000 0.000002 -0.000000
1O 1dxy 0.000002 0.000004 -0.000049 -0.000000 -0.000000 -0.000000
1O 2dz2 0.013767 0.000046 -0.000002 0.000002 0.000072 0.000000
1O 2dxz 0.000059 -0.016965 0.000001 -0.000000 -0.000000 -0.000101
1O 2dyz -0.000012 0.000013 -0.000001 0.000004 0.000000 0.000000
1O 2dx2y2 -0.011367 -0.000022 -0.000001 0.000000 -0.000132 -0.000000
1O 2dxy 0.000012 0.000017 0.000318 0.000000 0.000001 0.000000
1O 1f0 -0.000013 0.005587 -0.000000 0.000000 0.000000 0.000017
1O 1f+1 0.004205 0.000013 -0.000000 0.000000 0.000014 -0.000000
1O 1f-1 -0.000002 -0.000016 -0.000028 -0.000000 -0.000000 -0.000000
1O 1f+2 0.000004 0.001783 -0.000000 0.000000 0.000000 0.000008
1O 1f-2 -0.000009 -0.000002 -0.000000 -0.000000 -0.000000 -0.000000
1O 1f+3 -0.002586 -0.000002 0.000000 -0.000000 -0.000016 0.000000
1O 1f-3 0.000004 0.000002 -0.000005 -0.000000 -0.000000 0.000000
2H 1s -0.082862 0.000006 -0.000084 0.000000 -0.000490 0.000001
2H 2s -0.112611 -0.000023 -0.001269 0.000003 -0.000999 -0.000002
2H 3s -0.017630 0.000017 0.000082 -0.000000 -0.000485 0.000001
2H 1pz 0.000023 -0.021517 0.000000 -0.000001 0.000000 -0.000133
2H 1px -0.004935 -0.000025 0.000195 -0.000001 -0.000096 0.000000
2H 1py 0.015100 0.000023 0.000159 -0.000001 0.000164 0.000001
3H 1s -0.082856 0.000006 0.000083 0.000000 -0.000490 0.000001
3H 2s -0.112626 -0.000020 0.001260 0.000004 -0.000994 0.000000
3H 3s -0.017639 0.000017 -0.000082 -0.000000 -0.000486 0.000001
3H 1pz -0.000006 -0.021519 0.000000 0.000001 -0.000000 -0.000133
3H 1px -0.004949 -0.000026 -0.000193 -0.000001 -0.000097 0.000000
3H 1py -0.015095 0.000019 0.000157 0.000001 -0.000163 -0.000000
18 19 20 21 22 23
-1.05000 -0.53759 -0.34250 -0.34205 -0.33883 -0.18792
1.40000 0.00000 0.00000 0.00000 0.00000 0.00000
-------- -------- -------- -------- -------- --------
0Co 1s 0.000100 0.028980 -0.000000 -0.000000 -0.001714 -0.020468
0Co 2s -0.000270 -0.100796 0.000001 0.000000 0.006254 0.079141
0Co 3s 0.000867 0.211615 -0.000001 -0.000001 -0.012110 -0.137822
0Co 4s 0.000424 0.317999 -0.000005 0.000000 -0.023379 -0.343848
0Co 5s -0.001767 -0.884969 0.000023 -0.000003 0.102366 1.895539
0Co 6s -0.001040 -0.277952 -0.000022 0.000007 -0.064243 -1.844081
0Co 1pz 0.000000 0.000001 -0.000083 0.086614 0.000016 -0.000000
0Co 1px -0.000665 0.003214 0.000029 -0.000016 0.085725 -0.001953
0Co 1py 0.000000 0.000001 -0.086569 -0.000083 0.000030 -0.000001
0Co 2pz -0.000000 -0.000002 0.000232 -0.240928 -0.000044 0.000001
0Co 2px 0.001896 -0.008677 -0.000080 0.000043 -0.238714 0.005968
0Co 2py -0.000000 -0.000002 0.240773 0.000232 -0.000082 0.000002
0Co 3pz -0.000000 -0.000001 0.000089 -0.092548 -0.000017 -0.000000
0Co 3px -0.000243 -0.004664 -0.000031 0.000017 -0.090029 -0.001428
0Co 3py 0.000000 -0.000001 0.092675 0.000089 -0.000031 -0.000000
0Co 1dz2 -0.000051 0.001086 -0.000001 0.000002 -0.004283 0.007039
0Co 1dxz 0.000000 -0.000000 -0.000004 0.004533 0.000002 -0.000004
0Co 1dyz 0.000000 0.000000 -0.000001 0.000001 -0.000000 0.000003
0Co 1dx2y2 0.624171 -0.002202 0.000003 -0.000001 0.007707 -0.015257
0Co 1dxy -0.000000 -0.000001 -0.004266 -0.000004 0.000003 -0.000006
0Co 2dz2 0.000047 0.000857 0.000000 0.000001 -0.001676 0.003106
0Co 2dxz 0.000000 -0.000000 -0.000003 0.003265 0.000001 -0.000002
0Co 2dyz -0.000000 0.000000 -0.000001 0.000001 -0.000000 0.000001
0Co 2dx2y2 0.418693 -0.001678 0.000002 -0.000001 0.003055 -0.006674
0Co 2dxy 0.000000 -0.000000 -0.003076 -0.000003 0.000002 -0.000002
0Co 3dz2 0.000095 -0.000107 -0.000002 0.000001 -0.005213 0.007023
0Co 3dxz -0.000000 -0.000000 0.000000 -0.000429 0.000000 -0.000004
0Co 3dyz -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000003
0Co 3dx2y2 0.199234 0.000001 0.000004 -0.000001 0.009251 -0.015475
0Co 3dxy -0.000000 -0.000000 0.000460 0.000000 -0.000000 -0.000006
0Co 4pz 0.000000 0.000009 -0.001007 1.046733 0.000190 -0.000004
0Co 4px -0.002965 0.040271 0.000349 -0.000188 1.032280 -0.014755
0Co 4py 0.000000 0.000010 -1.046547 -0.001007 0.000356 -0.000004
0Co 4dz2 0.000656 -0.003236 0.000008 -0.000013 0.034728 -0.064283
0Co 4dxz 0.000000 0.000001 0.000020 -0.022843 -0.000012 0.000036
0Co 4dyz -0.000000 -0.000001 0.000007 -0.000006 0.000002 -0.000027
0Co 4dx2y2 -0.001727 0.007104 -0.000027 0.000009 -0.062283 0.139698
0Co 4dxy 0.000000 0.000003 0.021230 0.000022 -0.000018 0.000055
0Co 1f0 0.000000 0.000000 -0.000000 0.000013 0.000000 -0.000000
0Co 1f+1 0.000089 -0.000010 0.000000 -0.000000 0.000010 -0.000001
0Co 1f-1 -0.000000 -0.000000 -0.000005 -0.000000 0.000000 -0.000000
0Co 1f+2 -0.000000 -0.000000 0.000000 -0.000020 -0.000000 0.000000
0Co 1f-2 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
0Co 1f+3 0.000311 -0.000014 0.000000 -0.000000 0.000015 -0.000001
0Co 1f-3 0.000000 -0.000000 -0.000023 -0.000000 0.000000 -0.000000
1O 1s 0.000369 -0.002619 0.000002 -0.000001 0.004658 -0.006276
1O 2s 0.000868 -0.006524 0.000004 -0.000001 0.011088 -0.016312
1O 3s -0.000957 0.010974 -0.000008 0.000003 -0.012855 0.035840
1O 4s -0.003252 0.012572 -0.000002 0.000002 -0.039804 -0.004992
1O 5s -0.001799 0.018440 -0.000034 -0.000016 -0.066024 0.156464
1O 1pz 0.000005 -0.000029 0.000003 -0.005166 0.000022 -0.000023
1O 1px 0.004308 -0.024428 0.000006 -0.000006 0.023027 -0.006934
1O 1py -0.000002 0.000008 0.002529 0.000005 -0.000004 -0.000007
1O 2pz 0.000004 -0.000028 -0.000002 -0.009348 0.000015 -0.000019
1O 2px 0.004773 -0.018615 0.000015 -0.000017 0.047867 -0.000446
1O 2py -0.000005 0.000005 -0.001633 0.000009 -0.000025 -0.000005
1O 3pz 0.000005 -0.000020 -0.000019 0.006483 0.000064 -0.000030
1O 3px 0.000222 -0.023884 -0.000035 -0.000003 -0.076420 -0.029556
1O 3py -0.000004 0.000011 -0.019996 -0.000006 -0.000008 -0.000037
1O 1dz2 -0.000055 0.000307 0.000000 -0.000000 -0.000573 0.000218
1O 1dxz -0.000000 0.000000 0.000001 -0.000002 -0.000002 -0.000000
1O 1dyz 0.000000 -0.000000 -0.000001 0.000000 0.000001 -0.000000
1O 1dx2y2 -0.000004 -0.000141 0.000001 -0.000000 -0.000025 -0.000279
1O 1dxy 0.000000 -0.000000 0.000658 0.000000 0.000001 0.000000
1O 2dz2 -0.000118 0.001091 -0.000002 0.000004 -0.000675 0.001365
1O 2dxz -0.000000 0.000001 -0.000005 -0.000858 0.000004 0.000003
1O 2dyz -0.000000 -0.000000 0.000008 -0.000000 -0.000002 -0.000003
1O 2dx2y2 0.000233 -0.001613 -0.000005 0.000001 0.003065 0.000538
1O 2dxy -0.000002 0.000001 -0.004736 0.000001 -0.000011 -0.000004
1O 1f0 -0.000000 0.000000 0.000001 -0.000029 -0.000000 -0.000000
1O 1f+1 -0.000024 0.000202 0.000000 0.000000 0.000141 0.000239
1O 1f-1 0.000000 -0.000000 0.000444 0.000000 0.000001 0.000000
1O 1f+2 -0.000000 0.000001 0.000001 0.000035 0.000000 0.000000
1O 1f-2 0.000000 -0.000000 0.000001 -0.000000 0.000000 -0.000000
1O 1f+3 0.000027 -0.000102 0.000000 -0.000001 0.000189 0.000029
1O 1f-3 0.000000 0.000000 0.000123 0.000000 -0.000000 -0.000000
2H 1s 0.000846 -0.004592 0.000332 -0.000001 0.006214 -0.006136
2H 2s 0.001746 -0.007958 0.022607 0.000023 0.023161 -0.000400
2H 3s 0.000748 0.001821 -0.011045 -0.000014 0.059074 -0.073697
2H 1pz 0.000000 -0.000002 0.000001 -0.000821 -0.000001 -0.000002
2H 1px 0.000161 -0.000295 -0.002649 -0.000003 0.003741 -0.000785
2H 1py -0.000287 0.000852 -0.002461 -0.000003 -0.002956 -0.003360
3H 1s 0.000847 -0.004588 -0.000329 -0.000001 0.006210 -0.006130
3H 2s 0.001736 -0.007951 -0.022608 0.000023 0.023058 -0.000408
3H 3s 0.000750 0.001829 0.011110 -0.000014 0.059130 -0.073789
3H 1pz 0.000001 -0.000003 -0.000006 -0.000821 0.000005 0.000005
3H 1px 0.000164 -0.000297 0.002651 -0.000003 0.003755 -0.000779
3H 1py 0.000285 -0.000851 -0.002465 0.000004 0.002942 0.003362
24 25 26 27 28 29
-0.14906 -0.14905 -0.14642 -0.14400 -0.13842 -0.07934
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-------- -------- -------- -------- -------- --------
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0Co 2s -0.000990 0.000003 -0.000001 0.000001 -0.006600 -0.014978
0Co 3s 0.001596 -0.000004 0.000001 -0.000002 0.012339 0.025323
0Co 4s 0.004541 -0.000012 0.000006 -0.000006 0.027955 0.069429
0Co 5s -0.026173 0.000070 -0.000040 0.000035 -0.158093 -0.433257
0Co 6s 0.027512 -0.000074 0.000053 -0.000039 0.152287 0.482255
0Co 1pz 0.000000 -0.000000 0.000002 -0.002349 0.000001 -0.000001
0Co 1px 0.000302 -0.000001 0.000002 -0.000001 0.001761 0.012567
0Co 1py 0.000000 -0.000000 0.001844 0.000002 0.000002 -0.000002
0Co 2pz -0.000001 0.000001 -0.000005 0.006944 -0.000002 0.000002
0Co 2px -0.000884 0.000002 -0.000006 0.000002 -0.005402 -0.037534
0Co 2py -0.000001 0.000000 -0.005440 -0.000007 -0.000005 0.000006
0Co 3pz 0.000000 0.000000 -0.000000 -0.000001 -0.000000 0.000000
0Co 3px -0.000092 0.000000 -0.000001 0.000000 0.001467 0.001481
0Co 3py -0.000000 -0.000000 -0.000038 -0.000000 -0.000000 -0.000000
0Co 1dz2 -0.109387 0.000498 0.000027 0.000032 0.052516 0.029773
0Co 1dxz 0.000019 -0.000024 -0.000118 0.124255 -0.000039 0.000007
0Co 1dyz 0.000569 0.124187 -0.000049 0.000024 0.000010 -0.000005
0Co 1dx2y2 -0.058510 0.000275 0.000087 -0.000021 -0.101659 -0.045841
0Co 1dxy -0.000063 -0.000048 -0.123035 -0.000120 -0.000076 0.000016
0Co 2dz2 -0.056737 0.000258 0.000013 0.000017 0.028606 0.016388
0Co 2dxz 0.000010 -0.000012 -0.000061 0.064861 -0.000021 0.000004
0Co 2dyz 0.000294 0.064247 -0.000025 0.000012 0.000006 -0.000003
0Co 2dx2y2 -0.030197 0.000142 0.000047 -0.000011 -0.055317 -0.024790
0Co 2dxy -0.000032 -0.000025 -0.063879 -0.000062 -0.000040 0.000009
0Co 3dz2 -0.067311 0.000307 0.000020 0.000018 0.025677 0.011755
0Co 3dxz 0.000012 -0.000015 -0.000072 0.073486 -0.000022 0.000001
0Co 3dyz 0.000351 0.076674 -0.000029 0.000014 0.000005 -0.000000
0Co 3dx2y2 -0.036671 0.000171 0.000046 -0.000011 -0.050026 -0.019959
0Co 3dxy -0.000039 -0.000030 -0.074536 -0.000071 -0.000043 0.000004
0Co 4pz 0.000003 -0.000002 0.000017 -0.022527 0.000008 -0.000008
0Co 4px 0.003287 -0.000009 0.000025 -0.000008 0.012055 0.122268
0Co 4py 0.000002 -0.000000 0.017660 0.000022 0.000018 -0.000020
0Co 4dz2 0.914112 -0.004162 -0.000235 -0.000264 -0.425758 -0.248796
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0Co 4dyz -0.004758 -1.038266 0.000407 -0.000199 -0.000084 0.000042
0Co 4dx2y2 0.490749 -0.002305 -0.000711 0.000171 0.825295 0.387636
0Co 4dxy 0.000525 0.000398 1.026753 0.000995 0.000631 -0.000131
0Co 1f0 0.000000 0.000000 -0.000000 0.000013 -0.000000 -0.000000
0Co 1f+1 0.000016 -0.000000 0.000000 -0.000000 -0.000032 0.000078
0Co 1f-1 0.000000 -0.000000 -0.000006 -0.000000 0.000000 -0.000000
0Co 1f+2 -0.000000 0.000000 0.000000 -0.000016 0.000000 0.000000
0Co 1f-2 -0.000000 -0.000017 0.000000 -0.000000 0.000000 -0.000000
0Co 1f+3 -0.000006 0.000000 0.000000 -0.000000 -0.000039 0.000093
0Co 1f-3 -0.000000 -0.000000 -0.000024 -0.000000 -0.000000 -0.000000
1O 1s -0.000980 0.000003 -0.000011 0.000005 0.017934 -0.023684
1O 2s -0.002601 0.000007 -0.000029 0.000012 0.045812 -0.062588
1O 3s 0.006295 -0.000016 0.000065 -0.000034 -0.091476 0.151939
1O 4s -0.005179 0.000012 -0.000022 0.000024 -0.025933 -0.121362
1O 5s 0.046543 -0.000125 0.000351 -0.000104 -0.435007 1.178912
1O 1pz -0.000002 -0.000005 -0.000017 0.022960 0.000068 -0.000153
1O 1px 0.002217 -0.000006 0.000008 0.000007 0.003731 0.135556
1O 1py -0.000014 -0.000012 -0.017918 -0.000022 0.000004 -0.000073
1O 2pz 0.000002 -0.000007 0.000001 0.033877 0.000038 -0.000105
1O 2px 0.000406 -0.000002 0.000000 0.000030 0.021955 0.074771
1O 2py 0.000000 0.000002 0.001017 -0.000033 -0.000007 -0.000025
1O 3pz -0.000023 0.000003 0.000034 -0.014952 0.000173 -0.000449
1O 3px 0.015335 -0.000042 0.000095 0.000006 -0.082101 0.413929
1O 3py -0.000009 -0.000017 0.035613 0.000014 0.000100 -0.000239
1O 1dz2 0.000102 -0.000000 0.000000 0.000000 -0.000853 0.000886
1O 1dxz 0.000000 -0.000000 -0.000002 0.000348 -0.000000 0.000000
1O 1dyz -0.000000 0.000038 0.000003 -0.000000 0.000001 -0.000003
1O 1dx2y2 0.000031 -0.000000 -0.000003 0.000001 0.000654 0.002119
1O 1dxy -0.000001 -0.000001 -0.002485 -0.000000 -0.000001 -0.000002
1O 2dz2 0.000209 -0.000001 0.000004 -0.000011 -0.006844 -0.000839
1O 2dxz -0.000000 -0.000001 0.000010 0.004665 -0.000006 -0.000010
1O 2dyz -0.000003 -0.000759 -0.000020 -0.000000 0.000011 -0.000009
1O 2dx2y2 0.000230 -0.000001 0.000015 -0.000003 0.000448 0.010928
1O 2dxy 0.000005 0.000004 0.010775 -0.000005 0.000009 0.000001
1O 1f0 0.000000 0.000000 -0.000003 0.000012 0.000000 0.000003
1O 1f+1 -0.000105 0.000000 -0.000000 -0.000001 -0.000304 -0.001080
1O 1f-1 -0.000000 -0.000000 -0.001083 0.000000 -0.000001 -0.000000
1O 1f+2 0.000000 0.000000 -0.000001 -0.000128 0.000000 -0.000002
1O 1f-2 0.000000 0.000058 -0.000003 -0.000000 0.000001 0.000002
1O 1f+3 0.000124 -0.000001 -0.000001 0.000001 0.000511 0.000508
1O 1f-3 -0.000000 -0.000000 -0.000514 -0.000000 -0.000001 -0.000001
2H 1s -0.001138 0.000002 -0.003987 0.000004 0.020892 -0.031904
2H 2s -0.005210 -0.000017 -0.083690 -0.000077 0.010706 -0.042631
2H 3s -0.030422 0.000174 0.103341 0.000152 0.346592 -0.956556
2H 1pz 0.000000 -0.000086 -0.000003 0.002915 0.000001 -0.000002
2H 1px -0.000138 0.000003 0.006981 0.000008 0.008215 -0.012048
2H 1py -0.000164 0.000004 0.008219 0.000010 0.008315 -0.020904
3H 1s -0.001134 0.000004 0.003965 0.000004 0.020877 -0.031905
3H 2s -0.005123 0.000049 0.083689 -0.000077 0.010737 -0.042574
3H 3s -0.030600 -0.000012 -0.103891 0.000151 0.346678 -0.956923
3H 1pz 0.000001 0.000085 0.000019 0.002914 -0.000015 0.000038
3H 1px -0.000145 -0.000003 -0.006981 0.000008 0.008199 -0.012039
3H 1py 0.000174 0.000004 0.008243 -0.000016 -0.008320 0.020932
30 31 32 33 34 35
-0.01886 0.26074 0.32374 0.34625 0.38705 0.51268
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------- -------- -------- -------- -------- --------
0Co 1s 0.000001 0.000000 -0.000131 0.000000 -0.001348 -0.000001
0Co 2s -0.000004 0.000001 -0.001593 0.000005 0.004925 0.000001
0Co 3s 0.000008 0.000005 -0.004503 0.000009 -0.009805 -0.000011
0Co 4s 0.000017 -0.000010 0.018097 -0.000050 -0.025341 0.000004
0Co 5s -0.000116 0.000064 -0.119168 0.000336 0.223157 0.000027
0Co 6s 0.000137 -0.000107 0.181440 -0.000501 -0.300943 -0.000027
0Co 1pz -0.000002 0.000005 0.000011 0.003900 -0.000001 -0.000002
0Co 1px 0.000003 -0.000013 0.018088 -0.000050 -0.023251 0.000005
0Co 1py -0.001788 0.005217 0.000002 -0.000004 0.000001 -0.001960
0Co 2pz 0.000005 -0.000016 -0.000037 -0.012896 0.000003 0.000006
0Co 2px -0.000009 0.000041 -0.059068 0.000163 0.077111 -0.000016
0Co 2py 0.005428 -0.016983 -0.000008 0.000012 -0.000002 0.006667
0Co 3pz -0.000001 0.000009 0.000023 0.008353 -0.000002 -0.000005
0Co 3px -0.000000 -0.000021 0.033541 -0.000099 -0.050596 0.000014
0Co 3py -0.000753 0.009500 0.000006 -0.000008 0.000002 -0.005401
0Co 1dz2 0.000005 -0.000010 0.017219 -0.000051 -0.035720 0.000000
0Co 1dxz 0.000013 -0.000043 -0.000117 -0.042743 0.000005 0.000062
0Co 1dyz -0.000006 -0.000002 -0.000002 0.000000 -0.000000 0.000030
0Co 1dx2y2 -0.000001 0.000020 -0.028429 0.000088 0.061894 -0.000043
0Co 1dxy 0.013563 -0.045018 -0.000011 0.000041 0.000001 0.064245
0Co 2dz2 0.000003 -0.000007 0.014394 -0.000045 -0.037744 -0.000002
0Co 2dxz 0.000009 -0.000048 -0.000134 -0.050435 0.000006 0.000077
0Co 2dyz -0.000005 -0.000002 -0.000002 0.000000 -0.000000 0.000037
0Co 2dx2y2 -0.000001 0.000016 -0.022989 0.000078 0.065519 -0.000049
0Co 2dxy 0.009763 -0.049784 -0.000011 0.000049 0.000001 0.079394
0Co 3dz2 -0.000001 0.000011 -0.030576 0.000106 0.105835 0.000009
0Co 3dxz -0.000005 0.000119 0.000370 0.143423 -0.000018 -0.000263
0Co 3dyz 0.000003 0.000006 0.000008 -0.000002 0.000001 -0.000128
0Co 3dx2y2 -0.000001 -0.000031 0.047223 -0.000181 -0.183922 0.000166
0Co 3dxy -0.005336 0.123747 0.000027 -0.000139 -0.000007 -0.271936
0Co 4pz -0.000016 0.000028 0.000058 0.018535 -0.000001 -0.000006
0Co 4px 0.000033 -0.000074 0.101239 -0.000263 -0.111762 0.000011
0Co 4py -0.016297 0.028774 0.000011 -0.000018 0.000003 -0.005972
0Co 4dz2 -0.000039 0.000058 -0.077263 0.000190 0.058472 -0.000017
0Co 4dxz -0.000090 0.000091 0.000127 0.030140 -0.000002 0.000099
0Co 4dyz 0.000043 0.000001 -0.000003 0.000001 -0.000002 0.000050
0Co 4dx2y2 0.000017 -0.000103 0.135142 -0.000332 -0.099991 -0.000040
0Co 4dxy -0.094183 0.094251 0.000030 -0.000029 0.000008 0.101796
0Co 1f0 -0.000000 0.000000 0.000000 0.000039 0.000000 0.000000
0Co 1f+1 0.000000 0.000000 0.000185 -0.000000 -0.000177 0.000000
0Co 1f-1 -0.000010 0.000021 0.000000 -0.000000 0.000000 -0.000003
0Co 1f+2 0.000000 -0.000000 -0.000001 -0.000050 -0.000000 0.000000
0Co 1f-2 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
0Co 1f+3 -0.000000 0.000000 0.000244 -0.000001 -0.000225 0.000000
0Co 1f-3 -0.000038 0.000083 0.000000 -0.000000 0.000000 -0.000015
1O 1s 0.000005 -0.000001 -0.033722 0.000054 0.001780 -0.000015
1O 2s 0.000011 -0.000001 -0.074233 0.000118 -0.000157 -0.000031
1O 3s -0.000010 -0.000014 -0.046465 0.000098 0.041779 -0.000060
1O 4s -0.000076 0.000070 0.862397 -0.001580 -0.289252 0.000744
1O 5s 0.000018 0.000215 0.382459 0.000162 0.922481 -0.001268
1O 1pz -0.000191 -0.000069 0.000407 0.270878 -0.000290 -0.000316
1O 1px -0.000112 -0.000078 -0.031839 0.000299 0.282793 -0.000124
1O 1py -0.199475 -0.073241 0.000025 -0.000260 -0.000138 -0.329251
1O 2pz -0.000056 -0.000210 0.001065 0.736420 -0.000796 -0.000807
1O 2px -0.000047 -0.000170 -0.060356 0.000811 0.771502 -0.000311
1O 2py -0.058388 -0.222266 -0.000005 -0.000705 -0.000427 -0.840300
1O 3pz -0.000660 -0.001501 -0.003428 -1.254534 0.000475 0.001672
1O 3px -0.000375 -0.000573 1.345270 -0.003086 -0.672041 0.000525
1O 3py -0.688266 -1.561124 -0.000692 0.001212 -0.000001 1.742829
1O 1dz2 -0.000000 0.000001 0.018841 -0.000037 0.007084 -0.000003
1O 1dxz -0.000001 0.000033 0.000041 0.004847 0.000003 -0.000005
1O 1dyz 0.000001 -0.000048 -0.000039 -0.000003 -0.000021 0.000009
1O 1dx2y2 -0.000001 0.000035 0.007882 -0.000006 0.010084 -0.000006
1O 1dxy -0.000679 0.034930 -0.000008 -0.000005 -0.000005 -0.004969
1O 2dz2 -0.000001 -0.000019 -0.062735 0.000081 -0.014314 0.000008
1O 2dxz 0.000032 -0.000136 -0.000138 -0.003818 -0.000030 0.000048
1O 2dyz -0.000041 0.000201 0.000112 0.000004 0.000030 -0.000074
1O 2dx2y2 0.000032 -0.000155 -0.008035 -0.000009 -0.006826 0.000053
1O 2dxy 0.033696 -0.142048 -0.000011 0.000004 -0.000030 0.050488
1O 1f0 -0.000002 0.000034 0.000022 -0.001007 0.000013 -0.000002
1O 1f+1 -0.000000 0.000006 -0.007191 0.000007 -0.004434 -0.000000
1O 1f-1 -0.000998 0.014649 0.000004 0.000003 0.000006 -0.000635
1O 1f+2 0.000002 0.000019 0.000009 -0.000328 0.000005 0.000001
1O 1f-2 -0.000007 0.000035 0.000029 0.000000 0.000017 -0.000004
1O 1f+3 -0.000004 0.000006 0.015319 -0.000019 0.008738 -0.000003
1O 1f-3 -0.002873 0.002930 -0.000022 -0.000000 -0.000012 -0.001812
2H 1s 0.028585 0.082573 -0.065761 0.000115 -0.053334 0.061069
2H 2s -0.107975 1.451419 -1.443600 0.002053 -0.825982 0.331452
2H 3s 1.688638 -0.205565 0.439363 -0.000893 0.364345 -1.481352
2H 1pz -0.000006 -0.000022 0.000006 0.014022 -0.000038 -0.000030
2H 1px 0.028849 -0.050794 0.059480 -0.000068 0.037448 0.035846
2H 1py 0.036424 -0.089766 0.058495 -0.000070 0.005276 0.024116
3H 1s -0.028558 -0.082570 -0.065750 0.000116 -0.053352 -0.061083
3H 2s 0.108024 -1.451555 -1.443567 0.002063 -0.826491 -0.331323
3H 3s -1.688557 0.205393 0.439107 -0.000889 0.364284 1.482013
3H 1pz 0.000076 -0.000150 -0.000106 0.014024 -0.000049 0.000076
3H 1px -0.028814 0.050720 0.059444 -0.000068 0.037479 -0.035825
3H 1py 0.036454 -0.089855 -0.058576 0.000043 -0.005362 0.024162
36 37 38 39 40 41
0.52490 0.57572 0.57592 0.58433 0.59085 0.61816
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------- -------- -------- -------- -------- --------
0Co 1s 0.000283 -0.000000 -0.000003 0.000000 -0.000000 0.001646
0Co 2s 0.000077 0.000000 -0.000041 -0.000000 0.000000 -0.003293
0Co 3s 0.003964 -0.000000 -0.000112 0.000001 -0.000006 0.016730
0Co 4s -0.005883 -0.000000 0.000506 0.000003 0.000003 0.005878
0Co 5s 0.041157 0.000001 -0.004472 -0.000031 0.000001 -0.127945
0Co 6s -0.077172 -0.000002 0.007481 0.000047 0.000009 0.161187
0Co 1pz -0.000002 0.000000 -0.000000 0.000972 -0.000002 -0.000001
0Co 1px -0.008189 -0.000000 0.000801 0.000005 0.000004 0.013631
0Co 1py 0.000001 0.000000 0.000000 -0.000001 -0.001843 -0.000001
0Co 2pz 0.000007 -0.000000 0.000000 -0.003505 0.000006 0.000002
0Co 2px 0.027328 0.000001 -0.002709 -0.000017 -0.000013 -0.047282
0Co 2py -0.000005 -0.000000 -0.000000 0.000003 0.006498 0.000003
0Co 3pz -0.000005 0.000000 -0.000000 0.004070 -0.000006 -0.000002
0Co 3px -0.017945 -0.000001 0.002025 0.000013 0.000009 0.043120
0Co 3py 0.000003 0.000000 0.000000 -0.000004 -0.006677 -0.000003
0Co 1dz2 0.014702 0.000589 -0.270598 -0.000056 0.000030 -0.143740
0Co 1dxz 0.000096 -0.000015 -0.000038 0.306237 -0.000288 -0.000038
0Co 1dyz 0.000037 0.309076 0.000678 0.000016 -0.000039 -0.000006
0Co 1dx2y2 -0.064285 0.000338 -0.148270 0.000033 -0.000021 0.255381
0Co 1dxy -0.000070 -0.000044 -0.000016 -0.000294 -0.299630 -0.000040
0Co 2dz2 0.020941 0.000732 -0.336451 -0.000071 0.000036 -0.178288
0Co 2dxz 0.000117 -0.000019 -0.000047 0.379778 -0.000357 -0.000047
0Co 2dyz 0.000047 0.384163 0.000843 0.000019 -0.000048 -0.000007
0Co 2dx2y2 -0.084983 0.000419 -0.183903 0.000043 -0.000024 0.316680
0Co 2dxy -0.000086 -0.000054 -0.000019 -0.000365 -0.371277 -0.000049
0Co 3dz2 -0.076638 -0.002662 1.223234 0.000260 -0.000130 0.672568
0Co 3dxz -0.000409 0.000070 0.000172 -1.389796 0.001314 0.000175
0Co 3dyz -0.000162 -1.396034 -0.003063 -0.000071 0.000176 0.000027
0Co 3dx2y2 0.302102 -0.001524 0.668052 -0.000159 0.000087 -1.194618
0Co 3dxy 0.000303 0.000197 0.000070 0.001336 1.366479 0.000186
0Co 4pz -0.000009 -0.000001 0.000001 -0.000339 -0.000002 -0.000001
0Co 4px -0.044314 -0.000001 0.003498 0.000019 0.000016 0.031583
0Co 4py 0.000007 -0.000000 -0.000001 0.000000 -0.001938 -0.000001
0Co 4dz2 0.065217 0.001396 -0.644000 -0.000153 0.000059 -0.411265
0Co 4dxz 0.000167 -0.000037 -0.000089 0.746314 -0.000722 -0.000105
0Co 4dyz 0.000069 0.731892 0.001607 0.000037 -0.000097 -0.000016
0Co 4dx2y2 -0.185668 0.000798 -0.346550 0.000108 -0.000027 0.730135
0Co 4dxy -0.000126 -0.000103 -0.000037 -0.000718 -0.751042 -0.000112
0Co 1f0 -0.000000 -0.000000 0.000000 -0.000002 -0.000000 -0.000000
0Co 1f+1 -0.000182 0.000000 0.000009 0.000000 0.000000 0.000047
0Co 1f-1 0.000000 0.000000 -0.000000 -0.000000 -0.000001 0.000000
0Co 1f+2 0.000000 -0.000000 -0.000000 0.000004 0.000000 0.000000
0Co 1f-2 -0.000000 0.000005 0.000000 0.000000 0.000000 -0.000000
0Co 1f+3 -0.000222 -0.000000 0.000019 0.000000 0.000000 0.000062
0Co 1f-3 0.000000 0.000000 -0.000000 0.000000 -0.000005 -0.000000
1O 1s -0.047250 -0.000001 0.002773 0.000009 0.000011 -0.014278
1O 2s -0.098159 -0.000002 0.005816 0.000017 0.000023 -0.029045
1O 3s -0.141045 -0.000000 0.007947 0.000045 0.000029 -0.052675
1O 4s 2.233307 0.000035 -0.134633 -0.000566 -0.000499 0.700609
1O 5s -4.398259 -0.000079 0.276950 0.001403 0.000918 -1.184046
1O 1pz -0.000093 -0.000002 0.000002 0.041080 -0.000062 -0.000008
1O 1px 0.122891 0.000003 -0.008204 -0.000019 -0.000038 -0.033807
1O 1py 0.000023 0.000024 0.000018 -0.000039 -0.064871 -0.000006
1O 2pz -0.000069 -0.000006 -0.000004 0.102983 -0.000174 0.000018
1O 2px 0.219352 0.000003 -0.015875 -0.000040 -0.000080 -0.157548
1O 2py 0.000117 0.000057 0.000043 -0.000098 -0.181454 0.000013
1O 3pz 0.001395 0.000012 -0.000076 -0.200592 0.000595 0.000246
1O 3px -1.372492 -0.000027 0.094115 0.000533 0.000461 0.132110
1O 3py 0.000158 -0.000115 -0.000116 0.000192 0.621025 0.000388
1O 1dz2 -0.015531 -0.000001 0.001095 0.000006 0.000002 -0.002170
1O 1dxz -0.000027 -0.000000 0.000001 0.001354 -0.000005 -0.000004
1O 1dyz 0.000031 -0.000146 -0.000002 -0.000000 0.000007 0.000006
1O 1dx2y2 -0.005159 -0.000000 0.000383 0.000003 -0.000004 -0.002808
1O 1dxy 0.000009 -0.000000 -0.000000 -0.000001 -0.005339 -0.000002
1O 2dz2 0.063790 0.000007 -0.005005 -0.000002 -0.000006 -0.012431
1O 2dxz 0.000109 0.000001 -0.000003 -0.016099 0.000006 0.000007
1O 2dyz -0.000114 0.002220 0.000010 -0.000000 0.000009 -0.000005
1O 2dx2y2 0.009466 0.000003 -0.000645 0.000014 -0.000011 0.026620
1O 2dxy -0.000035 -0.000004 -0.000000 0.000015 0.006887 0.000001
1O 1f0 -0.000019 0.000000 0.000001 -0.000850 -0.000000 -0.000002
1O 1f+1 0.005510 0.000000 -0.000238 -0.000002 -0.000001 0.001305
1O 1f-1 -0.000001 0.000000 -0.000000 0.000002 -0.000005 -0.000002
1O 1f+2 -0.000010 -0.000000 0.000001 -0.000055 0.000000 -0.000000
1O 1f-2 -0.000023 -0.000096 0.000001 0.000000 -0.000001 -0.000004
1O 1f+3 -0.012786 -0.000000 0.000707 0.000004 0.000001 -0.001717
1O 1f-3 0.000020 0.000000 -0.000001 -0.000000 -0.000279 0.000002
2H 1s -0.032006 -0.000007 0.001495 -0.000008 -0.006549 0.002511
2H 2s 0.688972 -0.000025 -0.045084 -0.000405 -0.114629 0.191815
2H 3s 0.968009 0.000157 -0.064685 -0.000259 -0.260335 0.110382
2H 1pz 0.000016 0.000334 -0.000001 -0.007758 0.000017 0.000008
2H 1px -0.062223 -0.000004 0.004019 0.000032 -0.001067 0.001067
2H 1py -0.060307 -0.000004 0.003203 0.000009 0.012559 -0.015302
3H 1s -0.031974 0.000005 0.001500 -0.000008 0.006563 0.002523
3H 2s 0.689026 0.000053 -0.045035 -0.000403 0.114392 0.192176
3H 3s 0.967329 -0.000119 -0.064854 -0.000261 0.259931 0.110596
3H 1pz 0.000131 -0.000335 -0.000007 -0.007753 0.000007 0.000038
3H 1px -0.062134 0.000000 0.004016 0.000032 0.001086 0.001073
3H 1py 0.060341 0.000001 -0.003207 0.000006 0.012527 0.015333
42 43 44 45 46 47
1.17617 1.19455 1.30302 1.47093 1.47343 1.49910
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------- -------- -------- -------- -------- --------
0Co 1s -0.000000 -0.000314 0.000001 0.000001 -0.000000 0.001355
0Co 2s 0.000000 0.000741 -0.000001 -0.000000 -0.000000 -0.000900
0Co 3s -0.000000 -0.003041 0.000017 0.000007 -0.000001 0.017031
0Co 4s -0.000000 -0.003313 -0.000006 -0.000006 0.000001 -0.009741
0Co 5s 0.000001 0.056455 -0.000093 -0.000006 -0.000001 -0.054741
0Co 6s -0.000002 -0.086232 0.000138 0.000007 0.000001 0.077268
0Co 1pz -0.000001 -0.000014 -0.008549 0.000296 -0.320474 -0.000004
0Co 1px -0.000001 -0.042831 0.000113 -0.000089 0.000004 -0.313903
0Co 1py -0.000002 -0.000005 0.000008 0.315739 0.000300 -0.000136
0Co 2pz 0.000004 0.000051 0.031721 -0.001111 1.203724 0.000014
0Co 2px 0.000003 0.157326 -0.000419 0.000336 -0.000014 1.181130
0Co 2py 0.000008 0.000021 -0.000028 -1.185735 -0.001128 0.000510
0Co 3pz -0.000005 -0.000062 -0.039904 0.001463 -1.586577 -0.000018
0Co 3px -0.000004 -0.189559 0.000526 -0.000442 0.000019 -1.567128
0Co 3py -0.000009 -0.000026 0.000034 1.561864 0.001487 -0.000676
0Co 1dz2 0.000002 0.012002 -0.000027 -0.000002 -0.000000 -0.007402
0Co 1dxz -0.000005 -0.000033 -0.013200 0.000003 -0.000107 0.000000
0Co 1dyz 0.001036 -0.000000 -0.000001 0.000000 -0.000000 0.000000
0Co 1dx2y2 0.000001 -0.020566 0.000044 0.000002 -0.000000 0.012377
0Co 1dxy -0.000011 -0.000012 0.000013 0.003232 0.000000 0.000013
0Co 2dz2 0.000001 0.009504 -0.000016 -0.000000 0.000000 -0.003902
0Co 2dxz -0.000003 -0.000023 -0.006964 -0.000000 0.001511 0.000000
0Co 2dyz 0.000675 0.000000 -0.000001 -0.000000 0.000000 -0.000000
0Co 2dx2y2 0.000000 -0.016304 0.000025 0.000001 -0.000000 0.006647
0Co 2dxy -0.000007 -0.000008 0.000007 -0.000205 -0.000001 0.000006
0Co 3dz2 -0.000009 -0.061119 0.000120 0.000006 -0.000001 0.035595
0Co 3dxz 0.000022 0.000151 0.055299 -0.000008 -0.005304 -0.000002
0Co 3dyz -0.004441 0.000001 0.000003 0.000001 -0.000001 -0.000001
0Co 3dx2y2 -0.000002 0.104825 -0.000196 -0.000010 0.000001 -0.060079
0Co 3dxy 0.000046 0.000054 -0.000053 -0.008067 0.000005 -0.000060
0Co 4pz 0.000001 0.000011 0.010745 -0.000567 0.617010 0.000007
0Co 4px 0.000000 0.027324 -0.000137 0.000171 -0.000007 0.635861
0Co 4py 0.000002 0.000006 -0.000009 -0.604852 -0.000578 0.000274
0Co 4dz2 0.000009 0.079210 -0.000147 -0.000005 0.000001 -0.049505
0Co 4dxz -0.000022 -0.000165 -0.062319 0.000011 0.006103 0.000002
0Co 4dyz 0.004499 -0.000001 -0.000003 -0.000001 0.000001 0.000002
0Co 4dx2y2 0.000001 -0.136018 0.000244 0.000009 -0.000001 0.083839
0Co 4dxy -0.000046 -0.000058 0.000060 0.011780 -0.000006 0.000080
0Co 1f0 0.000000 -0.000000 -0.000009 0.000000 -0.000046 0.000000
0Co 1f+1 -0.000000 -0.000122 -0.000000 0.000000 0.000000 -0.000000
0Co 1f-1 -0.000000 0.000000 -0.000000 0.000020 0.000000 -0.000000
0Co 1f+2 0.000000 0.000000 0.000012 -0.000000 0.000069 0.000000
0Co 1f-2 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
0Co 1f+3 -0.000000 -0.000158 0.000000 0.000000 0.000000 -0.000011
0Co 1f-3 0.000000 -0.000000 0.000000 0.000100 0.000000 0.000000
1O 1s -0.000000 -0.002145 -0.000001 0.000000 -0.000001 -0.003889
1O 2s -0.000001 -0.004962 -0.000004 0.000001 -0.000003 -0.012609
1O 3s 0.000004 0.005602 0.000017 -0.000019 0.000026 0.058271
1O 4s -0.000001 0.148348 -0.000013 0.000070 -0.000072 -0.051859
1O 5s -0.000016 -0.809385 0.000112 0.000091 -0.000004 0.065034
1O 1pz -0.000003 0.000088 0.077853 0.000008 0.007945 0.000024
1O 1px -0.000002 -0.054960 0.000082 -0.000018 0.000010 -0.065951
1O 1py -0.000007 0.000026 -0.000076 0.007691 -0.000008 0.000071
1O 2pz -0.000018 0.000152 0.056320 -0.000121 -0.000071 0.000023
1O 2px -0.000001 -0.087782 0.000076 -0.000029 -0.000030 -0.025187
1O 2py -0.000005 0.000079 -0.000050 -0.126356 0.000001 -0.000535
1O 3pz 0.000016 0.000710 0.192013 -0.000132 -0.019315 -0.000028
1O 3px -0.000013 -0.570110 0.000396 -0.000001 -0.000008 0.203678
1O 3py -0.000039 0.000281 -0.000185 -0.137521 0.000019 -0.000747
1O 1dz2 -0.000006 0.002693 -0.000012 -0.000000 -0.000001 -0.001385
1O 1dxz -0.000001 0.000001 0.005454 0.000003 0.000005 -0.000002
1O 1dyz -0.003873 -0.000008 -0.000002 -0.000004 0.000000 0.000004
1O 1dx2y2 -0.000004 0.004481 0.000007 0.000003 -0.000001 -0.001527
1O 1dxy -0.000004 -0.000005 -0.000005 0.003110 0.000000 0.000014
1O 2dz2 -0.000905 -0.184902 0.001588 -0.000010 0.000009 0.129429
1O 2dxz -0.000308 -0.001220 -0.692405 -0.000183 0.023382 0.000135
1O 2dyz -0.541648 -0.000198 0.000363 0.000255 -0.000012 -0.000134
1O 2dx2y2 -0.000507 0.538454 -0.000979 -0.000220 0.000025 -0.082658
1O 2dxy -0.000746 -0.000513 0.000667 -0.190489 -0.000022 -0.000765
1O 1f0 0.000002 -0.000006 -0.004924 0.000020 -0.000197 -0.000007
1O 1f+1 0.000016 0.001830 0.000010 0.000002 0.000002 0.002809
1O 1f-1 -0.000016 -0.000002 0.000028 0.008359 -0.000000 0.000034
1O 1f+2 0.000010 -0.000009 -0.010754 0.000008 0.000352 0.000001
1O 1f-2 0.010321 -0.000009 0.000008 0.000024 -0.000000 -0.000004
1O 1f+3 -0.000012 -0.005075 0.000019 0.000011 -0.000005 -0.000161
1O 1f-3 -0.000016 0.000004 -0.000013 0.003820 0.000000 0.000017
2H 1s -0.000013 -0.035385 0.000006 -0.062122 -0.000023 -0.008826
2H 2s 0.000052 0.508981 -0.000084 0.308848 0.000063 0.016516
2H 3s 0.000006 0.055432 -0.000032 -0.064461 -0.000015 -0.077370
2H 1pz -0.428073 -0.000710 -0.380727 0.000087 0.006843 -0.000055
2H 1px -0.000570 0.320359 -0.000528 -0.079628 -0.000014 -0.026248
2H 1py 0.000397 -0.255370 0.000390 -0.013849 -0.000018 0.014666
3H 1s 0.000012 -0.035391 0.000004 0.062152 -0.000024 -0.008267
3H 2s -0.000030 0.509068 -0.000075 -0.309029 0.000066 0.013725
3H 3s -0.000004 0.055440 -0.000036 0.064426 -0.000016 -0.076777
3H 1pz 0.428037 -0.000243 -0.380764 -0.000117 0.006838 -0.000084
3H 1px 0.000583 0.320577 -0.000528 0.079649 -0.000015 -0.025537
3H 1py -0.000413 0.255063 0.000343 -0.013981 0.000004 -0.014717
48 49 50 51 52 53
1.55745 1.64496 1.73553 2.04849 2.06658 2.13099
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-------- -------- -------- -------- -------- --------
0Co 1s 0.000001 0.001959 -0.000001 0.000001 0.004372 -0.000000
0Co 2s -0.000001 0.000182 -0.000000 0.000001 0.001119 -0.000000
0Co 3s 0.000012 0.027162 -0.000013 0.000015 0.062024 -0.000001
0Co 4s -0.000001 -0.028251 0.000013 -0.000021 -0.066167 0.000001
0Co 5s -0.000102 0.008374 0.000007 0.000038 -0.025794 0.000000
0Co 6s 0.000157 -0.015299 -0.000014 -0.000056 0.062167 -0.000001
0Co 1pz 0.000052 0.000017 -0.000000 -0.002413 0.000004 0.000001
0Co 1px -0.000262 0.029689 -0.000000 0.000016 -0.013542 0.000000
0Co 1py 0.055458 0.000004 -0.000519 0.000003 0.000003 0.000002
0Co 2pz -0.000198 -0.000064 0.000001 0.009376 -0.000016 -0.000005
0Co 2px 0.000991 -0.113018 -0.000000 -0.000061 0.052716 -0.000001
0Co 2py -0.209495 -0.000017 0.001994 -0.000010 -0.000012 -0.000007
0Co 3pz 0.000266 0.000089 -0.000002 -0.013907 0.000023 0.000008
0Co 3px -0.001336 0.156757 0.000001 0.000093 -0.078982 0.000001
0Co 3py 0.282036 0.000026 -0.002877 0.000015 0.000017 0.000010
0Co 1dz2 -0.000010 -0.003035 -0.000002 -0.000004 -0.002820 0.000002
0Co 1dxz -0.000018 -0.000007 -0.000002 0.004545 -0.000016 -0.000006
0Co 1dyz 0.000001 0.000001 -0.000002 0.000000 -0.000001 0.001200
0Co 1dx2y2 0.000018 0.004308 0.000005 0.000005 0.005452 0.000001
0Co 1dxy -0.019209 -0.000005 -0.001903 -0.000005 -0.000001 -0.000012
0Co 2dz2 -0.000006 0.000888 0.000000 0.000002 0.000070 -0.000001
0Co 2dxz -0.000006 -0.000005 0.000000 -0.001012 0.000005 0.000002
0Co 2dyz -0.000000 -0.000002 0.000000 -0.000001 -0.000000 -0.000528
0Co 2dx2y2 0.000011 -0.001653 -0.000000 -0.000005 -0.000432 -0.000001
0Co 2dxy -0.006003 0.000003 0.000176 0.000001 0.000001 0.000005
0Co 3dz2 0.000055 0.003252 0.000005 0.000002 0.011719 -0.000004
0Co 3dxz 0.000075 0.000040 0.000005 -0.013210 0.000041 0.000013
0Co 3dyz -0.000002 -0.000001 0.000006 -0.000000 0.000001 -0.002361
0Co 3dx2y2 -0.000097 -0.002391 -0.000017 0.000007 -0.020987 -0.000002
0Co 3dxy 0.077901 0.000013 0.004884 0.000012 0.000004 0.000024
0Co 4pz -0.000118 -0.000046 0.000002 0.009369 -0.000016 -0.000005
0Co 4px 0.000596 -0.082465 -0.000003 -0.000067 0.056293 -0.000001
0Co 4py -0.124827 -0.000016 0.001916 -0.000009 -0.000011 -0.000007
0Co 4dz2 -0.000093 0.007291 -0.000005 0.000013 -0.025054 0.000006
0Co 4dxz -0.000103 -0.000061 -0.000004 0.022445 -0.000061 -0.000020
0Co 4dyz 0.000003 0.000003 -0.000008 0.000001 -0.000000 0.003403
0Co 4dx2y2 0.000163 -0.016879 0.000018 -0.000033 0.043642 0.000003
0Co 4dxy -0.107199 -0.000025 -0.004540 -0.000021 -0.000011 -0.000036
0Co 1f0 -0.000000 -0.000000 0.000000 0.000029 -0.000001 -0.000000
0Co 1f+1 -0.000000 -0.000151 0.000000 -0.000000 0.000121 -0.000000
0Co 1f-1 -0.000028 -0.000000 0.000007 -0.000000 -0.000000 -0.000000
0Co 1f+2 0.000000 0.000001 -0.000000 -0.000037 0.000001 0.000000
0Co 1f-2 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
0Co 1f+3 -0.000000 -0.000197 0.000000 -0.000000 0.000143 -0.000000
0Co 1f-3 -0.000101 0.000000 0.000025 0.000000 -0.000000 0.000000
1O 1s -0.000006 -0.012823 -0.000001 -0.000005 -0.012689 -0.000000
1O 2s -0.000021 -0.043498 -0.000000 -0.000022 -0.060178 -0.000001
1O 3s 0.000170 0.289992 -0.000046 0.000236 0.759682 -0.000000
1O 4s -0.000407 -0.365271 0.000244 -0.000643 -2.242964 0.000015
1O 5s -0.000276 -1.573282 -0.000094 0.000004 0.060022 0.000007
1O 1pz -0.000070 -0.000065 0.000150 -0.252414 -0.000433 0.000090
1O 1px -0.000090 0.077129 0.000058 -0.000223 0.345577 -0.000008
1O 1py -0.073947 -0.000055 0.156503 0.000238 -0.000202 -0.000044
1O 2pz 0.000590 0.000392 -0.000416 0.094113 0.001468 0.000000
1O 2px 0.000110 -0.308294 -0.000083 -0.000170 -1.096670 0.000018
1O 2py 0.616519 0.000331 -0.434348 -0.000081 0.000876 0.000097
1O 3pz 0.000972 0.001101 0.000161 -0.433315 0.000029 0.000138
1O 3px 0.000581 -0.836218 0.000023 -0.000609 0.099045 -0.000002
1O 3py 1.014171 0.000330 0.167528 0.000412 -0.000024 -0.000027
1O 1dz2 -0.000003 -0.014267 -0.000002 -0.000039 -0.003987 0.000036
1O 1dxz -0.000014 -0.000032 0.000021 0.016983 -0.000003 0.000004
1O 1dyz 0.000018 0.000025 -0.000028 -0.000003 0.000017 0.021303
1O 1dx2y2 -0.000017 -0.000978 0.000020 0.000020 -0.009965 0.000020
1O 1dxy -0.014349 -0.000001 0.021579 -0.000016 0.000013 0.000028
1O 2dz2 0.000283 1.074761 0.000084 0.001941 -0.081803 -0.001766
1O 2dxz 0.001020 0.002077 -0.000638 -0.852551 -0.000511 -0.000249
1O 2dyz -0.001415 -0.002090 0.000875 0.000123 -0.000281 -1.064854
1O 2dx2y2 0.001052 0.318974 -0.000681 -0.000987 0.420940 -0.001027
1O 2dxy 1.064065 -0.000321 -0.666098 0.000817 -0.000424 -0.001399
1O 1f0 -0.000095 -0.000090 0.000071 -0.005513 -0.000209 -0.000003
1O 1f+1 -0.000008 0.026143 0.000009 0.000029 0.065817 0.000012
1O 1f-1 -0.040261 -0.000023 0.030275 0.000031 -0.000044 -0.000017
1O 1f+2 -0.000037 -0.000015 0.000018 -0.012129 -0.000099 0.000009
1O 1f-2 -0.000121 -0.000089 0.000105 0.000021 -0.000272 0.008606
1O 1f+3 -0.000054 -0.042392 0.000046 -0.000020 -0.147047 -0.000008
1O 1f-3 -0.020671 0.000060 0.024283 -0.000014 0.000219 -0.000016
2H 1s 0.348241 -0.332211 -0.210151 -0.000206 -0.709157 0.000037
2H 2s -1.821155 1.735208 0.796365 0.000532 1.808464 -0.000103
2H 3s 0.362404 -0.172235 -0.395804 -0.000127 -0.485651 0.000052
2H 1pz -0.000555 -0.000077 -0.001148 0.746830 0.000211 0.735525
2H 1px 0.420357 -0.059970 0.444023 0.000817 -0.655044 0.001003
2H 1py 0.020012 -0.155163 -0.593562 -0.000824 -0.454240 -0.000674
3H 1s -0.348346 -0.332156 0.210145 -0.000208 -0.709058 -0.000019
3H 2s 1.822080 1.735325 -0.796467 0.000540 1.808864 0.000058
3H 3s -0.362645 -0.172228 0.395842 -0.000133 -0.485697 -0.000042
3H 1pz 0.000596 0.000223 0.000009 0.746414 0.001063 -0.736038
3H 1px -0.420535 -0.059795 -0.444490 0.000813 -0.654916 -0.000989
3H 1py 0.020637 0.155512 -0.593230 -0.000605 0.455130 0.000724
54 55 56 57 58 59
2.33293 2.46720 2.49145 2.63779 2.67125 2.76524
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-------- -------- -------- -------- -------- --------
0Co 1s 0.000001 -0.007120 -0.161820 0.000015 -0.002081 0.000002
0Co 2s 0.000000 -0.003720 -0.097451 0.000010 -0.001164 0.000002
0Co 3s 0.000015 -0.104437 -2.395238 0.000228 -0.030690 0.000027
0Co 4s -0.000016 0.122840 2.929892 -0.000279 0.035861 -0.000042
0Co 5s -0.000013 -0.005601 -1.266357 0.000067 0.013833 0.000106
0Co 6s 0.000031 -0.052088 0.614828 0.000049 -0.045985 -0.000152
0Co 1pz 0.000003 0.000004 0.000000 0.000002 0.000004 -0.002008
0Co 1px -0.000008 0.014469 -0.002939 -0.000023 0.009120 0.000022
0Co 1py 0.002797 0.000000 0.000001 0.002493 0.000004 0.000002
0Co 2pz -0.000010 -0.000015 -0.000000 -0.000010 -0.000015 0.008026
0Co 2px 0.000030 -0.057456 0.011665 0.000091 -0.036579 -0.000090
0Co 2py -0.011008 -0.000002 -0.000002 -0.009921 -0.000016 -0.000008
0Co 3pz 0.000016 0.000023 0.000001 0.000015 0.000023 -0.012976
0Co 3px -0.000049 0.091502 -0.018722 -0.000149 0.060211 0.000148
0Co 3py 0.017010 0.000003 0.000004 0.015808 0.000026 0.000013
0Co 1dz2 -0.000006 0.004503 -0.005820 -0.000001 0.001461 0.000013
0Co 1dxz -0.000014 -0.000019 0.000000 -0.000016 -0.000030 0.019324
0Co 1dyz 0.000001 -0.000001 0.000000 -0.000003 -0.000002 -0.000000
0Co 1dx2y2 0.000011 -0.006027 0.009876 0.000002 -0.000161 -0.000021
0Co 1dxy -0.015151 0.000005 -0.000002 -0.016848 -0.000031 -0.000019
0Co 2dz2 0.000003 -0.001589 0.004187 -0.000003 -0.000212 -0.000009
0Co 2dxz 0.000008 0.000013 -0.000000 0.000013 0.000024 -0.018144
0Co 2dyz -0.000001 0.000000 -0.000000 0.000002 0.000000 -0.000000
0Co 2dx2y2 -0.000006 0.001413 -0.007119 0.000003 -0.001744 0.000015
0Co 2dxy 0.008932 -0.000004 0.000001 0.013872 0.000030 0.000017
0Co 3dz2 0.000011 -0.016014 0.007991 0.000019 -0.008362 -0.000026
0Co 3dxz 0.000025 0.000033 -0.000000 0.000019 0.000034 -0.014970
0Co 3dyz -0.000001 0.000003 -0.000000 0.000003 0.000003 0.000000
0Co 3dx2y2 -0.000020 0.025749 -0.013423 -0.000035 0.012514 0.000043
0Co 3dxy 0.025888 -0.000003 0.000003 0.019278 0.000028 0.000015
0Co 4pz -0.000012 -0.000019 -0.000000 -0.000013 -0.000021 0.011163
0Co 4px 0.000038 -0.077519 0.016621 0.000135 -0.056454 -0.000135
0Co 4py -0.013165 -0.000002 -0.000003 -0.012976 -0.000022 -0.000011
0Co 4dz2 -0.000022 0.040656 -0.016290 -0.000059 0.025994 0.000073
0Co 4dxz -0.000043 -0.000063 0.000000 -0.000042 -0.000072 0.037582
0Co 4dyz 0.000002 -0.000003 0.000001 -0.000006 -0.000005 -0.000000
0Co 4dx2y2 0.000038 -0.067101 0.027411 0.000105 -0.040745 -0.000123
0Co 4dxy -0.045328 0.000004 -0.000006 -0.041922 -0.000070 -0.000038
0Co 1f0 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000057
0Co 1f+1 -0.000000 -0.000326 0.000072 0.000001 -0.000370 -0.000001
0Co 1f-1 -0.000022 -0.000000 0.000000 -0.000021 -0.000000 -0.000000
0Co 1f+2 0.000000 0.000001 0.000000 0.000000 0.000001 -0.000074
0Co 1f-2 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
0Co 1f+3 -0.000001 -0.000423 0.000097 0.000001 -0.000467 -0.000001
0Co 1f-3 -0.000080 -0.000000 -0.000000 -0.000084 0.000000 -0.000000
1O 1s -0.000005 -0.017603 -0.003403 -0.000082 0.051602 0.000014
1O 2s -0.000016 -0.068888 -0.011245 -0.000244 0.155788 0.000043
1O 3s 0.000126 0.601629 0.055931 0.000660 -0.432636 -0.000129
1O 4s -0.000425 -1.255229 -0.048075 0.000678 -0.477952 -0.000099
1O 5s 0.000135 -0.441517 0.058071 0.003212 -1.970628 -0.000632
1O 1pz -0.000263 0.000396 -0.000028 0.000946 0.001244 -1.196885
1O 1px -0.000214 -0.233940 0.006865 0.001500 -0.729513 -0.001757
1O 1py -0.268662 0.000181 0.000058 0.943191 0.001856 0.001180
1O 2pz 0.001967 0.000212 0.000011 -0.000191 -0.000279 1.637073
1O 2px 0.000973 -0.232296 0.001810 0.000168 -0.060157 0.002140
1O 2py 2.043909 -0.000183 0.000035 -0.137269 -0.000142 -0.001572
1O 3pz -0.000067 0.000974 -0.000068 0.001051 0.001230 -0.578869
1O 3px -0.000057 -0.755975 0.089407 0.001940 -0.862721 -0.001160
1O 3py -0.068191 0.000344 0.000026 1.077778 0.002026 0.000596
1O 1dz2 0.000005 -0.000257 0.000865 0.000043 -0.025680 0.000009
1O 1dxz -0.000044 -0.000004 0.000001 -0.000039 -0.000031 -0.004515
1O 1dyz 0.000061 -0.000004 -0.000001 0.000049 0.000060 0.000005
1O 1dx2y2 -0.000042 0.005117 -0.000251 -0.000009 -0.018458 -0.000011
1O 1dxy -0.045997 0.000004 -0.000004 -0.040413 -0.000038 0.000003
1O 2dz2 -0.000001 0.158109 -0.012509 -0.001083 0.655454 -0.000231
1O 2dxz 0.000306 0.001668 -0.000109 0.000884 0.000698 0.190201
1O 2dyz -0.000387 0.000685 -0.000033 -0.001269 -0.001639 -0.000120
1O 2dx2y2 0.000101 -0.988159 0.056567 0.000068 0.573327 0.000301
1O 2dxy 0.315163 0.000973 0.000017 0.934498 0.000789 -0.000142
1O 1f0 -0.000298 -0.000077 -0.000001 -0.000078 -0.000159 0.015870
1O 1f+1 -0.000066 0.022636 0.000651 -0.000089 0.046683 0.000040
1O 1f-1 -0.127102 0.000010 -0.000005 -0.032887 -0.000077 -0.000050
1O 1f+2 -0.000122 -0.000083 0.000003 -0.000031 -0.000047 0.009271
1O 1f-2 -0.000364 -0.000132 -0.000000 -0.000095 -0.000174 -0.000009
1O 1f+3 -0.000091 -0.083090 0.000759 0.000116 -0.087866 -0.000039
1O 1f-3 -0.060206 0.000129 -0.000003 -0.015901 0.000109 0.000011
2H 1s 0.527340 -0.341273 -0.016975 -0.335115 0.155115 0.000020
2H 2s -2.015811 1.086629 0.007155 -0.713192 1.351568 0.000394
2H 3s 0.651149 -0.097200 -0.054172 -0.448834 0.210264 0.000077
2H 1pz -0.000225 -0.001245 0.000071 0.000126 0.000363 -0.259500
2H 1px 0.799550 0.406248 -0.030996 0.441073 -0.772549 -0.000452
2H 1py 0.903512 -0.783756 0.046943 0.714576 -0.776383 0.000010
3H 1s -0.527118 -0.340989 -0.016951 0.334693 0.156213 0.000058
3H 2s 2.015817 1.085939 0.007362 0.708784 1.353733 0.000439
3H 3s -0.651162 -0.096933 -0.054217 0.448169 0.211665 0.000114
3H 1pz 0.001951 0.000258 -0.000018 0.001261 0.001856 -0.259540
3H 1px -0.798487 0.407320 -0.031130 -0.437976 -0.773140 -0.000483
3H 1py 0.904600 0.783198 -0.046776 0.712457 0.779357 0.000539
60 61 62 63 64 65
2.88440 3.57856 3.57861 3.58179 3.58427 3.59872
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0Co 2s -0.004839 0.000000 0.000019 0.000000 0.000000 -0.002311
0Co 3s -0.082022 0.000001 0.000266 0.000002 0.000006 -0.031329
0Co 4s 0.111348 -0.000001 -0.000369 -0.000002 -0.000009 0.045262
0Co 5s -0.115682 0.000001 0.000317 0.000001 0.000008 -0.055015
0Co 6s 0.119328 -0.000001 -0.000258 0.000001 -0.000006 0.056656
0Co 1pz -0.000001 0.000000 -0.000000 0.000071 0.000000 -0.000000
0Co 1px -0.012027 0.000000 0.000004 -0.000000 -0.000000 -0.002989
0Co 1py -0.000001 0.000000 0.000000 -0.000000 0.000106 0.000000
0Co 2pz 0.000002 -0.000000 0.000000 -0.000306 -0.000000 0.000000
0Co 2px 0.048314 -0.000000 -0.000015 0.000001 0.000000 0.012216
0Co 2py 0.000002 -0.000000 -0.000000 0.000000 -0.000417 -0.000001
0Co 3pz -0.000003 0.000000 -0.000000 0.000356 0.000001 -0.000000
0Co 3px -0.079204 0.000000 0.000024 -0.000002 -0.000001 -0.021400
0Co 3py -0.000003 0.000000 0.000000 -0.000000 0.000893 0.000001
0Co 1dz2 -0.017419 0.000721 0.838754 0.000001 -0.000166 0.490141
0Co 1dxz 0.000007 0.000048 0.000004 -0.971393 0.000919 -0.000005
0Co 1dyz -0.000003 -0.971785 0.000843 -0.000048 0.000025 -0.000014
0Co 1dx2y2 0.033182 0.000436 0.490570 0.000006 0.000125 -0.837064
0Co 1dxy 0.000003 0.000025 0.000078 0.000919 0.971241 0.000195
0Co 2dz2 0.016744 -0.001059 -1.231813 -0.000002 0.000244 -0.725086
0Co 2dxz -0.000009 -0.000070 -0.000006 1.428085 -0.001352 0.000007
0Co 2dyz 0.000003 1.427183 -0.001239 0.000070 -0.000037 0.000020
0Co 2dx2y2 -0.032145 -0.000641 -0.720468 -0.000009 -0.000184 1.238319
0Co 2dxy -0.000001 -0.000037 -0.000115 -0.001351 -1.429153 -0.000288
0Co 3dz2 0.015818 0.000608 0.706928 0.000001 -0.000141 0.429752
0Co 3dxz 0.000001 0.000040 0.000003 -0.822855 0.000782 -0.000004
0Co 3dyz 0.000001 -0.819035 0.000711 -0.000040 0.000021 -0.000012
0Co 3dx2y2 -0.028620 0.000368 0.413501 0.000005 0.000106 -0.734021
0Co 3dxy -0.000005 0.000021 0.000066 0.000778 0.826778 0.000170
0Co 4pz 0.000002 -0.000000 0.000000 0.000242 -0.000001 0.000000
0Co 4px 0.070131 -0.000000 -0.000027 0.000002 0.000000 0.022469
0Co 4py 0.000002 -0.000000 -0.000000 -0.000000 -0.001480 -0.000002
0Co 4dz2 -0.046190 -0.000206 -0.239979 -0.000002 0.000049 -0.165126
0Co 4dxz 0.000005 -0.000014 -0.000001 0.283159 -0.000273 0.000001
0Co 4dyz -0.000004 0.278009 -0.000241 0.000014 -0.000007 0.000004
0Co 4dx2y2 0.083965 -0.000125 -0.140415 0.000000 -0.000037 0.282201
0Co 4dxy 0.000008 -0.000007 -0.000023 -0.000268 -0.288799 -0.000064
0Co 1f0 0.000000 0.000000 0.000000 0.000664 -0.000001 0.000000
0Co 1f+1 0.000185 0.000001 0.000617 -0.000000 -0.000000 0.000926
0Co 1f-1 -0.000000 -0.000000 0.000000 -0.000000 -0.000273 -0.000000
0Co 1f+2 0.000000 0.000000 0.000000 -0.000863 0.000001 -0.000000
0Co 1f-2 -0.000000 -0.000783 0.000001 -0.000000 0.000000 -0.000000
0Co 1f+3 0.000249 -0.000000 -0.000480 0.000000 -0.000000 0.001185
0Co 1f-3 0.000000 -0.000000 -0.000000 -0.000001 -0.001077 -0.000000
1O 1s 0.098941 0.000003 0.000651 0.000001 0.000006 0.001910
1O 2s 0.347086 0.000012 0.002886 0.000003 0.000025 0.005782
1O 3s -2.088779 -0.000126 -0.031055 -0.000054 -0.000248 -0.019432
1O 4s 2.650623 0.000258 0.064490 0.000135 0.000486 0.003707
1O 5s -2.384343 0.000002 0.006078 0.000143 -0.000057 -0.115831
1O 1pz -0.000900 0.000001 0.000012 -0.026340 0.000011 -0.000036
1O 1px 0.719475 -0.000034 -0.008606 -0.000015 -0.000074 0.054907
1O 1py -0.000283 0.000005 0.000000 0.000025 0.011884 -0.000027
1O 2pz 0.001691 -0.000002 -0.000045 0.048227 0.000036 0.000128
1O 2px -1.346361 0.000129 0.033917 0.000093 0.000280 -0.157928
1O 2py 0.000723 -0.000022 -0.000010 -0.000046 0.038124 0.000151
1O 3pz 0.000119 0.000002 -0.000003 -0.046218 0.000096 -0.000015
1O 3px -0.012962 0.000002 0.002077 0.000065 -0.000007 0.108233
1O 3py 0.000170 -0.000009 -0.000005 0.000044 0.100426 0.000064
1O 1dz2 -0.000246 0.000003 0.000827 -0.000001 0.000005 0.001580
1O 1dxz -0.000001 -0.000000 0.000001 0.002663 -0.000001 -0.000003
1O 1dyz 0.000004 -0.000440 -0.000001 0.000000 -0.000004 0.000003
1O 1dx2y2 -0.004809 0.000002 0.000762 -0.000000 0.000008 -0.005988
1O 1dxy 0.000001 0.000000 -0.000001 -0.000003 -0.000494 0.000002
1O 2dz2 0.303000 -0.000052 -0.013465 -0.000047 -0.000088 0.042631
1O 2dxz 0.000915 -0.000001 -0.000026 0.005701 0.000044 0.000052
1O 2dyz -0.000328 -0.001504 0.000031 0.000003 -0.000077 -0.000078
1O 2dx2y2 -0.187432 -0.000019 -0.004448 -0.000014 0.000022 0.007104
1O 2dxy 0.000290 -0.000017 0.000006 -0.000005 0.046244 0.000043
1O 1f0 -0.000004 0.000000 -0.000003 -0.002376 -0.000002 0.000004
1O 1f+1 0.002043 0.000004 0.001102 -0.000004 0.000005 0.001923
1O 1f-1 -0.000007 -0.000002 -0.000000 0.000004 -0.000865 -0.000000
1O 1f+2 -0.000039 0.000000 -0.000000 0.001073 0.000003 0.000007
1O 1f-2 -0.000033 -0.000179 -0.000003 -0.000000 -0.000010 0.000004
1O 1f+3 -0.025935 -0.000006 -0.001520 0.000007 -0.000021 0.005936
1O 1f-3 0.000035 -0.000000 0.000002 0.000001 -0.003472 -0.000011
2H 1s 0.055895 -0.000022 -0.008292 0.000016 0.010799 0.016935
2H 2s 0.603745 -0.000082 -0.024893 -0.000177 -0.121008 0.066056
2H 3s 0.230161 0.000023 0.001829 0.000010 0.012913 -0.025132
2H 1pz -0.000472 0.000658 0.000004 0.002526 -0.000007 -0.000003
2H 1px 0.033461 0.000029 0.009447 0.000029 0.032756 -0.032842
2H 1py -0.446926 0.000056 0.017890 0.000060 0.030828 -0.039432
3H 1s 0.055943 -0.000044 -0.008297 0.000016 -0.010931 0.016930
3H 2s 0.604103 -0.000094 -0.024881 -0.000178 0.120766 0.066339
3H 3s 0.230226 -0.000001 0.001809 0.000010 -0.012858 -0.025167
3H 1pz 0.000381 -0.000658 -0.000027 0.002531 0.000066 0.000073
3H 1px 0.033804 0.000042 0.009428 0.000029 -0.032598 -0.032883
3H 1py 0.447070 -0.000073 -0.017898 -0.000065 0.030637 0.039536
66 67 68 69 70 71
3.69456 4.03200 4.54723 4.54723 4.54758 4.54758
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0Co 2s -0.000706 0.000000 0.000000 0.000000 0.000002 0.000000
0Co 3s -0.009329 0.000004 0.000000 0.000000 0.000026 0.000000
0Co 4s 0.013664 -0.000006 -0.000000 -0.000000 -0.000036 -0.000000
0Co 5s -0.019969 0.000008 0.000000 0.000000 0.000041 0.000000
0Co 6s 0.023973 -0.000010 -0.000000 -0.000000 -0.000047 -0.000000
0Co 1pz 0.000000 -0.000000 -0.000000 0.000001 -0.000000 -0.000000
0Co 1px -0.001119 0.000000 0.000000 -0.000000 0.000000 -0.000000
0Co 1py 0.000000 -0.000158 -0.000001 -0.000000 0.000000 -0.000000
0Co 2pz -0.000001 0.000001 0.000000 -0.000006 0.000000 0.000000
0Co 2px 0.004630 -0.000000 -0.000000 0.000000 -0.000000 0.000000
0Co 2py -0.000002 0.000655 0.000007 0.000000 -0.000000 0.000000
0Co 3pz 0.000001 -0.000001 -0.000000 0.000012 -0.000000 -0.000000
0Co 3px -0.008492 0.000002 0.000000 -0.000000 0.000001 -0.000000
0Co 3py 0.000005 -0.001203 -0.000012 -0.000000 0.000000 -0.000000
0Co 1dz2 -0.003256 0.000005 0.000000 -0.000000 0.000489 0.000001
0Co 1dxz -0.000008 0.000000 0.000000 -0.000016 0.000000 -0.000000
0Co 1dyz -0.000042 0.000010 0.000000 0.000000 -0.000001 0.000610
0Co 1dx2y2 0.032959 -0.000010 0.000000 -0.000000 0.000368 0.000001
0Co 1dxy 0.000103 0.000460 0.000018 0.000000 0.000000 0.000000
0Co 2dz2 0.004838 -0.000009 -0.000000 0.000000 -0.000978 -0.000002
0Co 2dxz 0.000012 -0.000001 -0.000000 0.000030 -0.000000 0.000000
0Co 2dyz 0.000062 -0.000016 -0.000000 -0.000000 0.000002 -0.001218
0Co 2dx2y2 -0.050106 0.000016 -0.000000 0.000000 -0.000731 -0.000001
0Co 2dxy -0.000156 -0.000710 -0.000034 -0.000000 -0.000000 -0.000000
0Co 3dz2 -0.002197 0.000007 0.000000 -0.000000 0.000457 0.000001
0Co 3dxz -0.000006 -0.000000 0.000000 -0.000014 0.000000 -0.000000
0Co 3dyz -0.000039 0.000013 0.000000 0.000000 -0.000001 0.000585
0Co 3dx2y2 0.031725 -0.000015 0.000000 -0.000000 0.000372 0.000001
0Co 3dxy 0.000102 0.000212 0.000017 0.000000 0.000000 0.000000
0Co 4pz -0.000002 0.000001 0.000000 -0.000002 -0.000000 0.000000
0Co 4px 0.010520 -0.000003 -0.000000 0.000000 -0.000021 0.000000
0Co 4py -0.000006 0.001464 0.000003 0.000000 -0.000000 0.000000
0Co 4dz2 -0.003049 -0.000004 -0.000000 0.000000 -0.000136 -0.000000
0Co 4dxz -0.000000 0.000002 -0.000000 0.000006 -0.000000 0.000000
0Co 4dyz 0.000018 -0.000010 -0.000000 -0.000000 0.000000 -0.000196
0Co 4dx2y2 -0.009124 0.000010 -0.000000 0.000000 -0.000157 -0.000000
0Co 4dxy -0.000052 0.001339 -0.000006 -0.000000 -0.000000 -0.000000
0Co 1f0 -0.000001 0.000001 -0.003483 0.781268 -0.000134 0.000006
0Co 1f+1 0.000247 0.000001 0.000153 -0.000069 -0.751602 -0.001606
0Co 1f-1 -0.000001 0.000045 -0.964188 -0.004285 -0.000122 -0.000118
0Co 1f+2 0.000002 0.000000 -0.002747 0.624180 0.000020 0.000310
0Co 1f-2 -0.000000 0.000000 0.000091 0.000199 0.002036 -0.999998
0Co 1f+3 0.000262 0.000002 -0.000128 0.000059 0.659613 0.001257
0Co 1f-3 0.000000 0.000166 0.265184 0.001146 0.000306 -0.000082
1O 1s -0.061668 0.000001 0.000000 0.000000 -0.000002 0.000000
1O 2s -0.255570 0.000008 0.000000 0.000000 -0.000009 0.000000
1O 3s 2.522496 -0.000190 -0.000001 -0.000001 0.000086 -0.000001
1O 4s -5.084253 0.000690 0.000002 0.000002 -0.000165 0.000003
1O 5s 0.715949 -0.000061 0.000000 0.000001 -0.000133 0.000001
1O 1pz -0.000764 0.000772 0.000000 -0.000003 -0.000000 0.000000
1O 1px 0.583710 0.000400 -0.000000 -0.000000 -0.000061 -0.000000
1O 1py -0.000137 0.811442 0.000002 -0.000000 -0.000001 0.000000
1O 2pz 0.002916 -0.002941 -0.000000 0.000006 0.000000 -0.000000
1O 2px -2.208106 -0.001268 0.000001 0.000001 0.000075 0.000001
1O 2py 0.000936 -3.076716 0.000003 0.000001 0.000004 -0.000001
1O 3pz -0.000149 0.000173 0.000000 -0.000005 0.000000 0.000000
1O 3px 0.123234 0.000091 0.000000 0.000001 -0.000225 0.000001
1O 3py 0.000014 0.183817 0.000014 -0.000000 -0.000000 0.000000
1O 1dz2 -0.038948 0.000014 -0.000000 -0.000000 0.000009 0.000000
1O 1dxz -0.000041 0.000027 0.000000 0.000000 0.000000 -0.000000
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1O 1dx2y2 -0.036320 0.000038 0.000000 0.000000 0.000000 0.000000
1O 1dxy 0.000031 0.028239 0.000001 0.000000 -0.000000 0.000000
1O 2dz2 0.864583 -0.000121 -0.000001 -0.000001 0.000041 -0.000001
1O 2dxz 0.001534 -0.001480 0.000000 -0.000000 0.000000 -0.000000
1O 2dyz -0.001762 0.002047 0.000000 0.000000 -0.000000 0.000001
1O 2dx2y2 0.340150 -0.001619 -0.000000 -0.000000 -0.000000 -0.000000
1O 2dxy -0.000390 -1.545045 0.000006 0.000001 0.000002 -0.000000
1O 1f0 0.000239 -0.000667 0.000000 -0.000000 0.000000 -0.000000
1O 1f+1 -0.073853 -0.000130 0.000000 0.000000 -0.000012 0.000000
1O 1f-1 0.000020 -0.284216 0.000001 0.000000 0.000001 -0.000000
1O 1f+2 0.000063 -0.000341 0.000000 -0.000000 0.000000 0.000000
1O 1f-2 0.000270 -0.000717 -0.000000 -0.000000 0.000000 0.000000
1O 1f+3 0.135491 -0.000146 -0.000000 -0.000000 -0.000012 0.000000
1O 1f-3 -0.000204 -0.076345 -0.000001 0.000000 0.000000 -0.000000
2H 1s 0.591331 0.856848 0.000000 -0.000000 -0.000021 0.000000
2H 2s 1.419277 1.306394 -0.000014 -0.000003 0.000169 -0.000002
2H 3s -0.365359 -0.360016 -0.000002 0.000000 0.000014 -0.000000
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2H 1px -0.609470 -0.768399 0.000004 0.000001 -0.000004 0.000000
2H 1py -1.081645 -0.940239 0.000004 0.000001 -0.000054 0.000001
3H 1s 0.591373 -0.857160 -0.000001 0.000000 -0.000020 0.000000
3H 2s 1.419320 -1.306826 0.000012 -0.000001 0.000174 -0.000003
3H 3s -0.365337 0.360109 0.000002 -0.000000 0.000012 0.000001
3H 1pz 0.001847 -0.001925 -0.000000 0.000000 0.000000 0.000000
3H 1px -0.608307 0.767624 -0.000003 0.000000 -0.000006 0.000001
3H 1py 1.082195 -0.941245 0.000003 -0.000000 0.000057 -0.000001
72 73 74 75 76 77
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0Co 5s 0.000000 -0.000000 -0.000737 -0.000005 0.010755 0.000027
0Co 6s -0.000000 0.000000 0.000882 0.000009 -0.015692 -0.000035
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0Co 3pz 0.000000 -0.000137 -0.000000 0.000442 0.000004 -0.001372
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0Co 3py 0.000131 0.000000 0.000000 -0.000000 0.000001 0.000001
0Co 1dz2 -0.000000 0.000000 0.000652 0.000006 -0.003533 -0.000007
0Co 1dxz -0.000001 0.000857 -0.000000 0.001989 0.000012 -0.003265
0Co 1dyz -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001
0Co 1dx2y2 0.000000 -0.000000 -0.001031 -0.000009 0.005638 0.000011
0Co 1dxy -0.000876 -0.000001 -0.000000 -0.000002 0.000003 0.000003
0Co 2dz2 0.000000 -0.000000 -0.001270 -0.000013 0.007627 0.000015
0Co 2dxz 0.000002 -0.001688 0.000000 -0.004159 -0.000025 0.007103
0Co 2dyz 0.000000 -0.000000 0.000000 -0.000001 -0.000001 -0.000002
0Co 2dx2y2 -0.000001 0.000000 0.002009 0.000019 -0.012193 -0.000023
0Co 2dxy 0.001725 0.000002 0.000000 0.000004 -0.000006 -0.000007
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0Co 3dyz -0.000000 0.000000 -0.000000 0.000001 0.000001 0.000003
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0Co 1f+3 0.000410 -0.000067 -0.751603 -0.000000 0.000229 0.000000
0Co 1f-3 -0.964196 -0.000911 -0.000303 -0.000000 0.000000 0.000000
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1O 1dxy -0.000054 0.000000 0.000000 -0.000012 0.000113 0.000151
1O 2dz2 0.000000 0.000002 -0.000404 0.000066 0.007936 0.000163
1O 2dxz -0.000001 0.000007 -0.000001 -0.029065 0.000099 -0.066127
1O 2dyz 0.000001 -0.000000 0.000001 0.000014 0.000040 -0.000182
1O 2dx2y2 -0.000001 0.000001 0.000139 -0.000031 -0.055154 -0.000086
1O 2dxy -0.000599 0.000000 -0.000003 0.000024 0.000062 0.000065
1O 1f0 -0.000000 0.000034 -0.000000 -0.324615 -0.002924 0.968940
1O 1f+1 -0.000000 -0.000000 0.000175 -0.003025 0.901426 0.002434
1O 1f-1 -0.000102 -0.000000 -0.000001 -0.000664 -0.000478 -0.002788
1O 1f+2 -0.000000 0.000009 0.000001 0.945851 0.002587 0.338676
1O 1f-2 -0.000000 -0.000000 0.000000 -0.000948 -0.000853 -0.003379
1O 1f+3 0.000000 0.000000 0.000277 -0.001527 0.438533 -0.000547
1O 1f-3 0.000043 0.000000 -0.000001 0.001109 -0.000602 0.000416
2H 1s -0.000012 -0.000000 0.000383 0.000004 -0.011667 -0.000000
2H 2s 0.001249 0.000008 -0.001998 0.000006 0.120425 0.000006
2H 3s -0.000400 -0.000001 -0.001171 -0.000005 0.006320 0.000010
2H 1pz 0.000000 -0.000023 0.000000 0.019948 -0.000232 0.247492
2H 1px -0.000345 -0.000002 -0.000181 0.000021 0.095135 0.000335
2H 1py -0.000398 -0.000003 0.000528 -0.000023 -0.111520 -0.000241
3H 1s 0.000013 -0.000000 0.000381 -0.000002 -0.011656 0.000002
3H 2s -0.001249 0.000009 -0.002005 -0.000002 0.120432 0.000014
3H 3s 0.000401 -0.000002 -0.001168 -0.000005 0.006327 0.000010
3H 1pz -0.000001 -0.000023 -0.000001 0.019949 -0.000019 0.246089
3H 1px 0.000345 -0.000002 -0.000178 0.000027 0.095232 0.000325
3H 1py -0.000398 0.000004 -0.000533 -0.000021 0.111421 -0.000233
78 79 80 81 82 83
5.56256 5.66244 6.09569 6.37984 6.55727 6.63175
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------- -------- -------- -------- -------- --------
0Co 1s 0.000000 0.000000 -0.000000 -0.000016 -0.000000 -0.000000
0Co 2s 0.000000 -0.000000 -0.000000 -0.000058 -0.000001 -0.000000
0Co 3s 0.000000 0.000001 -0.000001 -0.000322 -0.000008 -0.000001
0Co 4s -0.000000 -0.000000 0.000002 0.000836 0.000013 0.000002
0Co 5s 0.000000 -0.000008 -0.000003 -0.005324 -0.000028 -0.000002
0Co 6s -0.000000 0.000015 0.000003 0.008717 0.000033 0.000002
0Co 1pz -0.000000 0.000000 -0.000000 0.000000 0.000072 -0.000000
0Co 1px 0.000000 -0.000001 -0.000000 -0.000571 -0.000002 -0.000000
0Co 1py 0.000000 0.000311 0.000010 0.000000 0.000000 -0.000000
0Co 2pz 0.000002 -0.000001 -0.000000 -0.000000 -0.000303 0.000000
0Co 2px -0.000000 0.000006 0.000000 0.002455 0.000009 0.000000
0Co 2py -0.000000 -0.001315 -0.000044 0.000000 0.000000 0.000001
0Co 3pz -0.000004 0.000002 0.000000 0.000000 0.000559 -0.000001
0Co 3px 0.000000 -0.000011 -0.000000 -0.004871 -0.000016 -0.000000
0Co 3py 0.000001 0.002467 0.000088 -0.000000 -0.000000 -0.000002
0Co 1dz2 -0.000001 0.000001 0.000001 -0.000126 0.000008 0.000002
0Co 1dxz -0.000008 0.000003 0.000001 0.000002 0.002706 -0.000002
0Co 1dyz -0.000335 0.000000 -0.000000 0.000000 0.000000 0.000477
0Co 1dx2y2 -0.000000 -0.000003 -0.000001 -0.000260 -0.000014 -0.000001
0Co 1dxy 0.000004 0.003609 0.000746 -0.000002 -0.000002 -0.000005
0Co 2dz2 0.000001 -0.000003 -0.000002 0.000198 -0.000021 -0.000004
0Co 2dxz 0.000018 -0.000008 -0.000002 -0.000005 -0.006372 0.000004
0Co 2dyz 0.000724 -0.000000 -0.000000 -0.000001 -0.000000 -0.001133
0Co 2dx2y2 0.000001 0.000006 0.000003 0.000763 0.000033 0.000002
0Co 2dxy -0.000008 -0.008021 -0.001670 0.000004 0.000006 0.000012
0Co 3dz2 -0.000002 0.000006 0.000003 0.000349 0.000032 0.000006
0Co 3dxz -0.000026 0.000012 0.000002 0.000008 0.009625 -0.000006
0Co 3dyz -0.000988 0.000000 0.000000 0.000002 0.000001 0.001743
0Co 3dx2y2 -0.000001 -0.000011 -0.000004 -0.002226 -0.000052 -0.000003
0Co 3dxy 0.000011 0.011957 0.002314 -0.000006 -0.000009 -0.000019
0Co 4pz 0.000004 -0.000003 -0.000000 -0.000000 -0.000601 0.000001
0Co 4px -0.000000 0.000013 0.000001 0.006462 0.000018 -0.000000
0Co 4py -0.000001 -0.002838 -0.000147 0.000000 0.000001 0.000002
0Co 4dz2 0.000002 -0.000010 -0.000003 -0.002503 -0.000036 -0.000006
0Co 4dxz 0.000029 -0.000014 -0.000002 -0.000008 -0.010019 0.000007
0Co 4dyz 0.000996 -0.000000 0.000000 -0.000002 -0.000001 -0.001878
0Co 4dx2y2 0.000001 0.000018 0.000003 0.005939 0.000058 0.000003
0Co 4dxy -0.000011 -0.014270 -0.002256 0.000006 0.000010 0.000021
0Co 1f0 -0.000000 0.000000 0.000000 0.000000 -0.000005 0.000000
0Co 1f+1 0.000000 -0.000000 0.000000 -0.000088 0.000000 0.000000
0Co 1f-1 -0.000000 0.000020 0.000002 0.000000 0.000000 -0.000000
0Co 1f+2 0.000000 -0.000000 0.000000 -0.000000 0.000007 0.000000
0Co 1f-2 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
0Co 1f+3 -0.000000 0.000000 0.000000 -0.000109 0.000000 0.000000
0Co 1f-3 0.000000 0.000076 0.000009 0.000000 -0.000000 -0.000000
1O 1s -0.000000 0.000001 0.000008 -0.018020 0.000001 -0.000001
1O 2s -0.000000 0.000003 0.000029 -0.065198 0.000002 -0.000005
1O 3s 0.000005 -0.000023 -0.000329 0.859496 -0.000020 0.000076
1O 4s -0.000010 0.000012 0.000558 -1.906559 0.000032 -0.000167
1O 5s 0.000001 0.000025 0.000026 0.236706 -0.000004 -0.000082
1O 1pz 0.000177 -0.000099 -0.000321 -0.000229 0.022642 0.000004
1O 1px 0.000001 -0.000064 -0.000252 0.176959 0.000041 0.000025
1O 1py 0.000006 -0.102172 -0.335065 -0.000198 -0.000022 -0.000012
1O 2pz -0.000431 0.000423 0.001543 0.001171 -0.079865 -0.000024
1O 2px -0.000004 0.000255 0.001096 -0.887593 -0.000130 -0.000127
1O 2py -0.000022 0.439762 1.609998 0.001127 0.000077 0.000032
1O 3pz -0.000213 0.000161 -0.000126 -0.000118 -0.042164 -0.000005
1O 3px -0.000000 0.000114 -0.000059 0.095821 -0.000015 -0.000047
1O 3py -0.000001 0.167462 -0.130893 -0.000127 0.000041 -0.000007
1O 1dz2 0.000388 -0.000012 -0.000202 0.783781 -0.002672 -0.002116
1O 1dxz -0.000372 -0.000027 0.000573 0.001314 1.164197 -0.000495
1O 1dyz 0.233228 0.000053 -0.000782 -0.001650 -0.000486 -1.161198
1O 1dx2y2 0.000223 -0.000000 0.000471 0.362177 0.001558 -0.000813
1O 1dxy 0.000308 -0.031729 0.597826 -0.000061 -0.001119 -0.001539
1O 2dz2 0.000128 -0.000005 -0.000049 -0.002981 0.001535 0.001386
1O 2dxz -0.000167 0.000159 0.000567 0.000001 -0.668948 0.000310
1O 2dyz 0.075877 -0.000221 -0.000797 0.000007 0.000287 0.745673
1O 2dx2y2 0.000074 0.000190 0.000585 -0.001840 -0.000896 0.000531
1O 2dxy 0.000100 0.165786 0.592157 0.000203 0.000643 0.001002
1O 1f0 0.002888 -0.001118 -0.001821 -0.001092 0.172938 0.000034
1O 1f+1 0.001549 -0.000297 -0.000549 0.336127 0.000452 0.000461
1O 1f-1 -0.002122 -0.470619 -0.775780 -0.000410 -0.000485 -0.000569
1O 1f+2 0.002034 -0.001830 -0.000704 -0.000363 0.051894 0.000280
1O 1f-2 1.018014 0.000606 -0.002278 -0.001283 -0.000053 0.266969
1O 1f+3 -0.001201 0.001415 -0.000295 -0.657596 -0.000083 -0.000343
1O 1f-3 -0.001692 0.952114 -0.401103 0.000874 0.000060 -0.000438
2H 1s 0.000008 -0.089463 -0.617580 0.464699 -0.000002 0.000024
2H 2s 0.000008 -0.279108 -0.557558 0.354426 -0.000006 0.000103
2H 3s -0.000000 0.011657 0.131957 -0.069455 -0.000010 -0.000002
2H 1pz -0.240090 -0.000485 0.000051 -0.000053 0.151380 -0.205962
2H 1px -0.000335 0.330641 0.406511 -0.312417 0.000199 -0.000252
2H 1py 0.000229 -0.034971 0.615463 -0.487424 -0.000143 0.000113
3H 1s -0.000004 0.089473 0.617329 0.465250 -0.000001 0.000045
3H 2s -0.000003 0.279066 0.557279 0.354899 -0.000005 0.000115
3H 3s -0.000001 -0.011666 -0.131945 -0.069598 -0.000010 -0.000007
3H 1pz 0.241604 0.000413 0.001128 0.000882 0.151369 0.206016
3H 1px 0.000334 -0.330723 -0.405655 -0.312275 0.000200 0.000285
3H 1py -0.000229 -0.034710 0.615515 0.488228 -0.000146 -0.000097
84 85 86 87
6.64320 7.09814 7.19893 44.57559
0.00000 0.00000 0.00000 0.00000
-------- -------- -------- --------
0Co 1s -0.000217 0.000320 -0.000000 0.000082
0Co 2s -0.000395 0.000564 -0.000000 0.000255
0Co 3s -0.003694 0.005408 -0.000002 0.001574
0Co 4s 0.006047 -0.008666 0.000004 -0.003342
0Co 5s -0.007540 0.009476 -0.000018 0.009726
0Co 6s 0.005689 -0.006225 0.000028 -0.011965
0Co 1pz -0.000000 -0.000000 0.000000 0.000000
0Co 1px -0.000136 -0.000344 -0.000002 0.000503
0Co 1py -0.000000 0.000000 0.000540 0.000000
0Co 2pz 0.000000 0.000002 -0.000002 -0.000000
0Co 2px 0.000534 0.001512 0.000007 -0.002285
0Co 2py 0.000001 -0.000000 -0.002324 -0.000000
0Co 3pz -0.000000 -0.000003 0.000004 0.000000
0Co 3px -0.000707 -0.003116 -0.000015 0.004873
0Co 3py -0.000000 -0.000001 0.004539 0.000001
0Co 1dz2 0.002841 -0.000424 0.000000 -0.000588
0Co 1dxz -0.000005 -0.000003 0.000003 0.000000
0Co 1dyz -0.000000 0.000001 -0.000001 -0.000000
0Co 1dx2y2 -0.005023 0.000188 -0.000000 0.001230
0Co 1dxy -0.000002 -0.000003 0.003668 0.000001
0Co 2dz2 -0.006691 0.000971 -0.000001 0.002079
0Co 2dxz 0.000011 0.000008 -0.000009 -0.000001
0Co 2dyz 0.000000 -0.000002 0.000002 0.000001
0Co 2dx2y2 0.011831 -0.000339 0.000001 -0.004322
0Co 2dxy 0.000004 0.000006 -0.009329 -0.000002
0Co 3dz2 0.009788 -0.001061 0.000004 -0.005002
0Co 3dxz -0.000015 -0.000014 0.000016 0.000001
0Co 3dyz -0.000000 0.000002 -0.000003 -0.000002
0Co 3dx2y2 -0.017317 -0.000340 -0.000005 0.010243
0Co 3dxy -0.000007 -0.000008 0.016643 0.000004
0Co 4pz -0.000000 0.000005 -0.000005 -0.000001
0Co 4px -0.000195 0.004376 0.000019 -0.006293
0Co 4py 0.000000 0.000002 -0.005600 -0.000002
0Co 4dz2 -0.008653 -0.000539 -0.000011 0.007617
0Co 4dxz 0.000014 0.000020 -0.000022 -0.000002
0Co 4dyz 0.000000 -0.000002 0.000003 0.000002
0Co 4dx2y2 0.015357 0.003440 0.000017 -0.015389
0Co 4dxy 0.000007 0.000009 -0.022888 -0.000006
0Co 1f0 -0.000000 -0.000000 0.000000 0.000000
0Co 1f+1 0.000089 -0.000070 -0.000000 -0.000003
0Co 1f-1 0.000000 -0.000000 0.000025 0.000000
0Co 1f+2 -0.000000 0.000000 -0.000000 -0.000000
0Co 1f-2 -0.000000 0.000000 0.000000 0.000000
0Co 1f+3 0.000116 -0.000093 0.000000 -0.000002
0Co 1f-3 -0.000000 0.000000 0.000096 0.000000
1O 1s -0.003973 0.021161 -0.000007 1.391486
1O 2s -0.016204 0.076632 -0.000029 -1.695273
1O 3s 0.250175 -1.096056 0.000459 1.585607
1O 4s -0.556501 2.347750 -0.001135 -1.749563
1O 5s -0.282876 0.587791 -0.000161 0.687383
1O 1pz -0.000119 0.000311 -0.000341 -0.000052
1O 1px 0.086793 -0.232772 -0.000089 0.037469
1O 1py -0.000047 0.000027 -0.355466 -0.000017
1O 2pz 0.000573 -0.001630 0.001662 0.000304
1O 2px -0.428971 1.225489 0.000292 -0.224212
1O 2py 0.000283 -0.000367 1.732563 0.000124
1O 3pz 0.000214 -0.000294 0.000320 -0.000076
1O 3px -0.156883 0.221591 0.000123 0.048764
1O 3py 0.000073 0.000007 0.334338 -0.000040
1O 1dz2 -0.624619 0.645304 -0.000162 -0.011257
1O 1dxz -0.002760 0.000723 -0.001041 -0.000017
1O 1dyz 0.000439 -0.001610 0.001447 0.000025
1O 1dx2y2 0.992021 0.565424 -0.001224 -0.007175
1O 1dxy -0.000939 -0.000985 -1.085825 0.000010
1O 2dz2 0.498278 -1.023989 0.000375 0.100554
1O 2dxz 0.001954 -0.001334 0.001665 0.000157
1O 2dyz -0.000474 0.002431 -0.002315 -0.000222
1O 2dx2y2 -0.605663 -0.764698 0.001991 0.057675
1O 2dxy 0.000621 0.001209 1.736591 -0.000058
1O 1f0 -0.000631 0.001207 -0.001321 -0.000082
1O 1f+1 0.192010 -0.370640 -0.000125 0.025249
1O 1f-1 -0.000108 0.000076 -0.562510 -0.000013
1O 1f+2 0.000235 0.000637 -0.000461 -0.000034
1O 1f-2 -0.000493 0.001581 -0.001727 -0.000101
1O 1f+3 -0.103462 0.868501 -0.000858 -0.053497
1O 1f-3 0.000117 -0.001397 -0.334718 0.000080
2H 1s 0.120109 -0.666602 -0.723269 0.083582
2H 2s 0.366457 -1.033899 -1.024597 0.170834
2H 3s -0.014872 0.068094 0.123542 -0.145517
2H 1pz -0.000305 -0.000176 0.000092 0.000003
2H 1px 0.050774 0.554192 0.382563 -0.080791
2H 1py -0.310054 0.585069 0.624644 -0.109773
3H 1s 0.120179 -0.666432 0.723944 0.083602
3H 2s 0.366525 -1.033520 1.025454 0.170837
3H 3s -0.014886 0.068080 -0.123635 -0.145541
3H 1pz 0.000164 -0.001297 0.001106 0.000214
3H 1px 0.051072 0.553488 -0.382347 -0.080675
3H 1py 0.310067 -0.585372 0.625507 0.109848
--------------------
COSX GRID GENERATION
--------------------
General Integration Accuracy IntAcc ... 3.340
Radial Grid Type RadialGrid ... Gauss-Chebyshev
Angular Grid (max. acc.) AngularGrid ... Lebedev-50
Angular grid pruning method GridPruning ... 3 (G Style)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-10
Integration weight cutoff WCut ... 1.0000e-14
Grids for H and He will be reduced by one unit
# of grid points (after initial pruning) ... 2286 ( 0.0 sec)
# of grid points (after weights+screening) ... 2259 ( 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 ... 0.0 sec
Reduced shell lists constructed in 0.0 sec
Total number of grid points ... 2259
Total number of batches ... 38
Average number of points per batch ... 59
Average number of grid points per atom ... 565
Average number of shells per batch ... 22.67 (66.67%)
Average number of basis functions per batch ... 57.90 (65.79%)
Average number of large shells per batch ... 19.51 (86.09%)
Average number of large basis fcns per batch ... 49.00 (84.63%)
Maximum spatial batch extension ... 18.77, 32.38, 32.38 au
Average spatial batch extension ... 7.14, 7.30, 10.08 au
Overlap Fitting UseSFitting ... on
Constructing numerical overlap ... done ( 0.0 sec)
Inverting numerical overlap ... done ( 0.0 sec)
Obtaining analytic overlap ... done ( 0.0 sec)
Final contraction and storage ... done ( 0.0 sec)
General Integration Accuracy IntAcc ... 3.670
Radial Grid Type RadialGrid ... Gauss-Chebyshev
Angular Grid (max. acc.) AngularGrid ... Lebedev-50
Angular grid pruning method GridPruning ... 3 (G Style)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-10
Integration weight cutoff WCut ... 1.0000e-14
Grids for H and He will be reduced by one unit
# of grid points (after initial pruning) ... 2832 ( 0.0 sec)
# of grid points (after weights+screening) ... 2798 ( 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 ... 0.0 sec
Reduced shell lists constructed in 0.0 sec
Total number of grid points ... 2798
Total number of batches ... 46
Average number of points per batch ... 60
Average number of grid points per atom ... 700
Average number of shells per batch ... 22.13 (65.08%)
Average number of basis functions per batch ... 56.09 (63.73%)
Average number of large shells per batch ... 19.34 (87.40%)
Average number of large basis fcns per batch ... 48.49 (86.46%)
Maximum spatial batch extension ... 19.77, 34.21, 34.21 au
Average spatial batch extension ... 6.75, 7.22, 9.02 au
Overlap Fitting UseSFitting ... on
Constructing numerical overlap ... done ( 0.0 sec)
Inverting numerical overlap ... done ( 0.0 sec)
Obtaining analytic overlap ... done ( 0.0 sec)
Final contraction and storage ... done ( 0.0 sec)
General Integration Accuracy IntAcc ... 4.010
Radial Grid Type RadialGrid ... Gauss-Chebyshev
Angular Grid (max. acc.) AngularGrid ... Lebedev-110
Angular grid pruning method GridPruning ... 3 (G Style)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-10
Integration weight cutoff WCut ... 1.0000e-14
Grids for H and He will be reduced by one unit
# of grid points (after initial pruning) ... 5436 ( 0.0 sec)
# of grid points (after weights+screening) ... 5394 ( 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 ... 0.0 sec
Reduced shell lists constructed in 0.0 sec
Total number of grid points ... 5394
Total number of batches ... 86
Average number of points per batch ... 62
Average number of grid points per atom ... 1348
Average number of shells per batch ... 20.75 (61.02%)
Average number of basis functions per batch ... 52.36 (59.50%)
Average number of large shells per batch ... 17.94 (86.48%)
Average number of large basis fcns per batch ... 45.53 (86.96%)
Maximum spatial batch extension ... 19.15, 27.33, 27.33 au
Average spatial batch extension ... 5.98, 5.98, 6.57 au
Overlap Fitting UseSFitting ... on
Constructing numerical overlap ... done ( 0.0 sec)
Inverting numerical overlap ... done ( 0.0 sec)
Obtaining analytic overlap ... done ( 0.0 sec)
Final contraction and storage ... done ( 0.0 sec)
Time for X-Grid setup = 0.127 sec
... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
-------------------------------------------------------------------------------
ORCA-CASSCF
-------------------------------------------------------------------------------
Setting up the integral package ... done
Setting up the integral package (RI) ... done
Building the CAS space ... done (10 configurations for Mult=4)
Building the CAS space ... done (30 configurations for Mult=2)
CASSCF (estimated) memory needed ... 3.7 MB
NEVPT2 (estimated) memory needed ... 5.7 MB
SYSTEM-SPECIFIC SETTINGS:
Number of active electrons ... 7
Number of active orbitals ... 5
Total number of electrons ... 35
Total number of orbitals ... 88
Total number aux. functions ... 377
Determined orbital ranges:
Internal 0 - 13 ( 14 orbitals)
Active 14 - 18 ( 5 orbitals)
External 19 - 87 ( 69 orbitals)
Number of rotation parameters ... 1381
CI-STEP:
CI strategy ... General CI
Number of multiplicity blocks ... 2
BLOCK 1 WEIGHT= 0.5000
Multiplicity ... 4
#(Configurations) ... 10
#(CSFs) ... 10
#(Roots) ... 10
ROOT=0 WEIGHT= 0.050000
ROOT=1 WEIGHT= 0.050000
ROOT=2 WEIGHT= 0.050000
ROOT=3 WEIGHT= 0.050000
ROOT=4 WEIGHT= 0.050000
ROOT=5 WEIGHT= 0.050000
ROOT=6 WEIGHT= 0.050000
ROOT=7 WEIGHT= 0.050000
ROOT=8 WEIGHT= 0.050000
ROOT=9 WEIGHT= 0.050000
BLOCK 2 WEIGHT= 0.5000
Multiplicity ... 2
#(Configurations) ... 30
#(CSFs) ... 40
#(Roots) ... 40
ROOT=0 WEIGHT= 0.012500
ROOT=1 WEIGHT= 0.012500
ROOT=2 WEIGHT= 0.012500
ROOT=3 WEIGHT= 0.012500
ROOT=4 WEIGHT= 0.012500
ROOT=5 WEIGHT= 0.012500
ROOT=6 WEIGHT= 0.012500
ROOT=7 WEIGHT= 0.012500
ROOT=8 WEIGHT= 0.012500
ROOT=9 WEIGHT= 0.012500
ROOT=10 WEIGHT= 0.012500
ROOT=11 WEIGHT= 0.012500
ROOT=12 WEIGHT= 0.012500
ROOT=13 WEIGHT= 0.012500
ROOT=14 WEIGHT= 0.012500
ROOT=15 WEIGHT= 0.012500
ROOT=16 WEIGHT= 0.012500
ROOT=17 WEIGHT= 0.012500
ROOT=18 WEIGHT= 0.012500
ROOT=19 WEIGHT= 0.012500
ROOT=20 WEIGHT= 0.012500
ROOT=21 WEIGHT= 0.012500
ROOT=22 WEIGHT= 0.012500
ROOT=23 WEIGHT= 0.012500
ROOT=24 WEIGHT= 0.012500
ROOT=25 WEIGHT= 0.012500
ROOT=26 WEIGHT= 0.012500
ROOT=27 WEIGHT= 0.012500
ROOT=28 WEIGHT= 0.012500
ROOT=29 WEIGHT= 0.012500
ROOT=30 WEIGHT= 0.012500
ROOT=31 WEIGHT= 0.012500
ROOT=32 WEIGHT= 0.012500
ROOT=33 WEIGHT= 0.012500
ROOT=34 WEIGHT= 0.012500
ROOT=35 WEIGHT= 0.012500
ROOT=36 WEIGHT= 0.012500
ROOT=37 WEIGHT= 0.012500
ROOT=38 WEIGHT= 0.012500
ROOT=39 WEIGHT= 0.012500
PrintLevel ... 1
N(GuessMat) ... 512
MaxDim(CI) ... 10
MaxIter(CI) ... 64
Energy Tolerance CI ... 1.00e-08
Residual Tolerance CI ... 1.00e-08
Shift(CI) ... 1.00e-04
INTEGRAL-TRANSFORMATION-STEP:
Algorithm ... RI-MO
ORBITAL-IMPROVEMENT-STEP:
Algorithm ... SuperCI
Default Parametrization ... CAYLEY
Act-Act rotations ... depends on algorithm used
FreezeIE ... 95.00% of ||g||
Until reaching FreezeIE rotations with active orbitals are damped.
Approx. Fock at ... 0.000000e+00 density convergence
Level shift ... energy gap dependent. Minimum=0.600
Switch step at gradient ... 3.00e-02
Switch step at iteration ... 50
Switch step to ... DIIS
SCF-SETTINGS:
Incremental ... off
RIJCOSX approximation ... on
UseFinalGrid ... on
RI-JK approximation ... off
AO integral handling ... DIRECT
Integral Neglect Thresh ... 1.00e-10
Primitive cutoff TCut ... 1.00e-11
Energy convergence tolerance ... 1.00e-07
Orbital gradient convergence ... 1.00e-03
Max. number of iterations ... 500
PT2-SETTINGS:
A PT2 calculation will be performed on top of the CASSCF wave function (PT2 = SC-NEVPT2)
CI step strategy ... General CI
D4C handling ... on the fly
CI truncation for D4C at ... 1.00e-10
CI truncation for D3 at ... 1.00e-14
Orbitals ... canonical for each state
Last frozen orbital ... 5
First deleted orbital ... 88
RI Step ... store IJV(array) (MC_ONDISK during integral transformation)
PROPERTIES-SETTINGS:
Spin orbit coupling ... true
GTensor ... true
QDPT diagonal energies ... NEVPT2 energies
FINAL ORBITALS:
Active Orbitals ... d-orbitals
Internal Orbitals ... canonical
External Orbitals ... canonical
------------------
CAS-SCF ITERATIONS
------------------
MACRO-ITERATION 1:
--- Canonicalize Internal Space
--- Canonicalize External Space
--- Inactive Energy E0 = -1428.23201328 Eh
CI-ITERATION 0:
-1456.658022126 0.000000000000 ( 0.00)
-1456.658022087 0.000000000000
-1456.657749308 0.000000000000
-1456.657747197 0.000000000000
-1456.657692040 0.000000000000
-1456.657683040 0.000000000000
-1456.657682400 0.000000000000
-1456.572397461 0.000000000000
-1456.571554186 0.000000000000
-1456.571490638 0.000000000000
CI-PROBLEM SOLVED
DENSITIES MADE
CI-ITERATION 0:
-1456.571473052 0.000000000000 ( 0.00)
-1456.571465661 0.000000000000
-1456.571455392 0.000000000000
-1456.571421662 0.000000000000
-1456.571420176 0.000000000000
-1456.571343587 0.000000000000
-1456.571343533 0.000000000000
-1456.571210999 0.000000000000
-1456.571210998 0.000000000000
-1456.543102104 0.000000000000
-1456.543082947 0.000000000000
-1456.543043661 0.000000000000
-1456.542951885 0.000000000000
-1456.542946726 0.000000000000
-1456.542801176 0.000000000000
-1456.542787909 0.000000000000
-1456.542762011 0.000000000000
-1456.542761966 0.000000000000
-1456.542559159 0.000000000000
-1456.542484294 0.000000000000
-1456.542484290 0.000000000000
-1456.542096794 0.000000000000
-1456.542096794 0.000000000000
-1456.532935106 0.000000000000
-1456.532934609 0.000000000000
-1456.532634042 0.000000000000
-1456.532616728 0.000000000000
-1456.532555160 0.000000000000
-1456.456884220 0.000000000000
-1456.456848874 0.000000000000
-1456.456830872 0.000000000000
-1456.456716632 0.000000000000
-1456.456716141 0.000000000000
-1456.456537246 0.000000000000
-1456.456537244 0.000000000000
-1456.342399277 0.000000000000
-1456.342180875 0.000000000000
-1456.342127768 0.000000000000
-1456.341404040 0.000000000000
-1456.341402129 0.000000000000
CI-PROBLEM SOLVED
DENSITIES MADE
<<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
BLOCK 1 MULT= 4 NROOTS=10
ROOT 0: E= -1456.6580221262 Eh
0.52512 [ 9]: 22111
0.36786 [ 2]: 11221
0.10701 [ 0]: 11122
ROOT 1: E= -1456.6580220867 Eh 0.000 eV 0.0 cm**-1
0.47632 [ 4]: 12121
0.40418 [ 8]: 21211
0.11951 [ 6]: 21112
ROOT 2: E= -1456.6577493079 Eh 0.007 eV 59.9 cm**-1
0.79244 [ 3]: 12112
0.18964 [ 5]: 12211
0.01792 [ 7]: 21121
ROOT 3: E= -1456.6577471973 Eh 0.007 eV 60.3 cm**-1
1.00000 [ 1]: 11212
ROOT 4: E= -1456.6576920402 Eh 0.009 eV 72.4 cm**-1
0.68952 [ 0]: 11122
0.27752 [ 9]: 22111
0.03296 [ 2]: 11221
ROOT 5: E= -1456.6576830396 Eh 0.009 eV 74.4 cm**-1
0.77754 [ 7]: 21121
0.21348 [ 5]: 12211
0.00873 [ 3]: 12112
ROOT 6: E= -1456.6576823996 Eh 0.009 eV 74.6 cm**-1
0.59566 [ 8]: 21211
0.32572 [ 4]: 12121
0.07837 [ 6]: 21112
ROOT 7: E= -1456.5723974605 Eh 2.330 eV 18792.4 cm**-1
0.59682 [ 5]: 12211
0.20435 [ 7]: 21121
0.19883 [ 3]: 12112
ROOT 8: E= -1456.5715541860 Eh 2.353 eV 18977.5 cm**-1
0.80210 [ 6]: 21112
0.19788 [ 4]: 12121
ROOT 9: E= -1456.5714906381 Eh 2.355 eV 18991.5 cm**-1
0.59918 [ 2]: 11221
0.20347 [ 0]: 11122
0.19735 [ 9]: 22111
BLOCK 2 MULT= 2 NROOTS=40
ROOT 0: E= -1456.5714730521 Eh
0.23806 [ 28]: 22201
0.21953 [ 6]: 11212
0.20855 [ 1]: 02122
0.13238 [ 24]: 22021
0.09185 [ 16]: 20221
0.04929 [ 14]: 20122
0.03347 [ 3]: 02221
0.01386 [ 25]: 22102
0.01301 [ 27]: 22120
ROOT 1: E= -1456.5714656610 Eh 0.000 eV 1.6 cm**-1
0.37382 [ 26]: 22111
0.22376 [ 5]: 11122
0.17065 [ 2]: 02212
0.10187 [ 15]: 20212
0.09923 [ 7]: 11221
0.02561 [ 23]: 22012
0.00506 [ 29]: 22210
ROOT 2: E= -1456.5714553924 Eh 0.000 eV 3.9 cm**-1
0.33804 [ 10]: 12121
0.33510 [ 21]: 21211
0.17092 [ 11]: 12202
0.08718 [ 4]: 10222
0.05274 [ 8]: 12022
0.01365 [ 13]: 12220
ROOT 3: E= -1456.5714216622 Eh 0.001 eV 11.3 cm**-1
0.38621 [ 9]: 12112
0.28793 [ 19]: 21121
0.14005 [ 22]: 21220
0.13662 [ 12]: 12211
0.02421 [ 20]: 21202
0.01957 [ 0]: 01222
0.00541 [ 17]: 21022
ROOT 4: E= -1456.5714201763 Eh 0.001 eV 11.6 cm**-1
0.50419 [ 6]: 11212
0.28871 [ 27]: 22120
0.05724 [ 24]: 22021
0.05140 [ 14]: 20122
0.03307 [ 16]: 20221
0.02629 [ 25]: 22102
0.02086 [ 1]: 02122
0.01407 [ 3]: 02221
0.00417 [ 28]: 22201
ROOT 5: E= -1456.5713435870 Eh 0.004 eV 28.4 cm**-1
0.38748 [ 5]: 11122
0.24215 [ 26]: 22111
0.16681 [ 29]: 22210
0.11856 [ 7]: 11221
0.06692 [ 15]: 20212
0.01780 [ 23]: 22012
ROOT 6: E= -1456.5713435329 Eh 0.004 eV 28.4 cm**-1
0.48020 [ 21]: 21211
0.28772 [ 8]: 12022
0.08164 [ 4]: 10222
0.07284 [ 13]: 12220
0.06526 [ 10]: 12121
0.01195 [ 18]: 21112
ROOT 7: E= -1456.5712109987 Eh 0.007 eV 57.5 cm**-1
0.32489 [ 19]: 21121
0.22549 [ 9]: 12112
0.15316 [ 0]: 01222
0.14888 [ 20]: 21202
0.07675 [ 12]: 12211
0.03655 [ 17]: 21022
0.03428 [ 22]: 21220
ROOT 8: E= -1456.5712109981 Eh 0.007 eV 57.5 cm**-1
0.30159 [ 6]: 11212
0.15264 [ 24]: 22021
0.15088 [ 16]: 20221
0.11467 [ 1]: 02122
0.11114 [ 25]: 22102
0.04733 [ 14]: 20122
0.04488 [ 27]: 22120
0.03881 [ 3]: 02221
0.03805 [ 28]: 22201
ROOT 9: E= -1456.5431021043 Eh 0.772 eV 6226.7 cm**-1
0.38519 [ 12]: 12211
0.31286 [ 9]: 12112
0.09486 [ 20]: 21202
0.08727 [ 19]: 21121
0.07088 [ 17]: 21022
0.03101 [ 0]: 01222
0.01793 [ 22]: 21220
ROOT 10: E= -1456.5430829470 Eh 0.773 eV 6230.9 cm**-1
0.27188 [ 11]: 12202
0.24717 [ 18]: 21112
0.22677 [ 10]: 12121
0.13926 [ 8]: 12022
0.09868 [ 21]: 21211
0.01541 [ 13]: 12220
ROOT 11: E= -1456.5430436612 Eh 0.774 eV 6239.5 cm**-1
0.32509 [ 29]: 22210
0.25880 [ 2]: 02212
0.22760 [ 7]: 11221
0.09102 [ 26]: 22111
0.08512 [ 5]: 11122
0.01027 [ 23]: 22012
ROOT 12: E= -1456.5429518848 Eh 0.776 eV 6259.7 cm**-1
0.21457 [ 1]: 02122
0.21422 [ 27]: 22120
0.21289 [ 28]: 22201
0.20504 [ 6]: 11212
0.08333 [ 24]: 22021
0.02772 [ 14]: 20122
0.02677 [ 25]: 22102
0.00998 [ 3]: 02221
0.00547 [ 16]: 20221
ROOT 13: E= -1456.5429467265 Eh 0.776 eV 6260.8 cm**-1
0.29409 [ 12]: 12211
0.23312 [ 22]: 21220
0.14785 [ 0]: 01222
0.12442 [ 9]: 12112
0.10689 [ 20]: 21202
0.05350 [ 17]: 21022
0.04013 [ 19]: 21121
ROOT 14: E= -1456.5428011763 Eh 0.780 eV 6292.7 cm**-1
0.26264 [ 26]: 22111
0.17742 [ 2]: 02212
0.14429 [ 15]: 20212
0.12929 [ 5]: 11122
0.10657 [ 23]: 22012
0.10107 [ 29]: 22210
0.07871 [ 7]: 11221
ROOT 15: E= -1456.5427879091 Eh 0.781 eV 6295.7 cm**-1
0.38572 [ 10]: 12121
0.34618 [ 21]: 21211
0.16268 [ 11]: 12202
0.09487 [ 4]: 10222
0.00867 [ 18]: 21112
ROOT 16: E= -1456.5427620114 Eh 0.781 eV 6301.3 cm**-1
0.49091 [ 10]: 12121
0.23194 [ 21]: 21211
0.17040 [ 18]: 21112
0.07547 [ 4]: 10222
0.01953 [ 8]: 12022
0.01013 [ 11]: 12202
ROOT 17: E= -1456.5427619656 Eh 0.781 eV 6301.4 cm**-1
0.37066 [ 7]: 11221
0.34446 [ 26]: 22111
0.19641 [ 5]: 11122
0.04411 [ 23]: 22012
0.03316 [ 15]: 20212
0.00793 [ 2]: 02212
0.00327 [ 29]: 22210
ROOT 18: E= -1456.5425591586 Eh 0.787 eV 6345.9 cm**-1
0.21527 [ 9]: 12112
0.18528 [ 19]: 21121
0.14156 [ 0]: 01222
0.13589 [ 20]: 21202
0.12263 [ 17]: 21022
0.11550 [ 22]: 21220
0.08387 [ 12]: 12211
ROOT 19: E= -1456.5424842944 Eh 0.789 eV 6362.3 cm**-1
0.22910 [ 16]: 20221
0.21738 [ 24]: 22021
0.19788 [ 6]: 11212
0.08481 [ 27]: 22120
0.08309 [ 1]: 02122
0.07269 [ 14]: 20122
0.07130 [ 25]: 22102
0.02368 [ 3]: 02221
0.02006 [ 28]: 22201
ROOT 20: E= -1456.5424842898 Eh 0.789 eV 6362.3 cm**-1
0.48902 [ 19]: 21121
0.15178 [ 9]: 12112
0.10848 [ 0]: 01222
0.09286 [ 20]: 21202
0.06347 [ 22]: 21220
0.05148 [ 17]: 21022
0.04291 [ 12]: 12211
ROOT 21: E= -1456.5420967941 Eh 0.799 eV 6447.3 cm**-1
0.36726 [ 18]: 21112
0.25240 [ 4]: 10222
0.14181 [ 8]: 12022
0.12252 [ 21]: 21211
0.09447 [ 10]: 12121
0.01573 [ 13]: 12220
ROOT 22: E= -1456.5420967941 Eh 0.799 eV 6447.3 cm**-1
0.37837 [ 5]: 11122
0.24509 [ 15]: 20212
0.13759 [ 23]: 22012
0.12603 [ 7]: 11221
0.09180 [ 26]: 22111
0.01531 [ 29]: 22210
ROOT 23: E= -1456.5329351058 Eh 1.049 eV 8458.1 cm**-1
0.22428 [ 6]: 11212
0.21240 [ 28]: 22201
0.19881 [ 1]: 02122
0.19459 [ 27]: 22120
0.07568 [ 24]: 22021
0.04855 [ 14]: 20122
0.01804 [ 3]: 02221
0.01620 [ 25]: 22102
0.01145 [ 16]: 20221
ROOT 24: E= -1456.5329346094 Eh 1.049 eV 8458.2 cm**-1
0.22752 [ 12]: 12211
0.22465 [ 9]: 12112
0.21843 [ 19]: 21121
0.10965 [ 0]: 01222
0.10864 [ 22]: 21220
0.10815 [ 20]: 21202
0.00294 [ 17]: 21022
ROOT 25: E= -1456.5326340422 Eh 1.057 eV 8524.2 cm**-1
0.27283 [ 8]: 12022
0.22248 [ 21]: 21211
0.22204 [ 18]: 21112
0.11769 [ 4]: 10222
0.10124 [ 11]: 12202
0.06307 [ 13]: 12220
ROOT 26: E= -1456.5326167279 Eh 1.057 eV 8528.0 cm**-1
0.23495 [ 26]: 22111
0.23025 [ 5]: 11122
0.21394 [ 7]: 11221
0.11713 [ 15]: 20212
0.10215 [ 2]: 02212
0.09956 [ 29]: 22210
ROOT 27: E= -1456.5325551602 Eh 1.059 eV 8541.5 cm**-1
0.22279 [ 6]: 11212
0.20889 [ 16]: 20221
0.19743 [ 24]: 22021
0.09838 [ 25]: 22102
0.07646 [ 27]: 22120
0.07600 [ 1]: 02122
0.06485 [ 14]: 20122
0.04479 [ 3]: 02221
0.01041 [ 28]: 22201
ROOT 28: E= -1456.4568842204 Eh 3.118 eV 25149.3 cm**-1
0.33400 [ 12]: 12211
0.16373 [ 19]: 21121
0.16092 [ 9]: 12112
0.13337 [ 17]: 21022
0.10712 [ 22]: 21220
0.05905 [ 20]: 21202
0.04182 [ 0]: 01222
ROOT 29: E= -1456.4568488735 Eh 3.119 eV 25157.1 cm**-1
0.46516 [ 18]: 21112
0.20422 [ 13]: 12220
0.15406 [ 10]: 12121
0.12968 [ 11]: 12202
0.03998 [ 21]: 21211
0.00691 [ 4]: 10222
ROOT 30: E= -1456.4568308721 Eh 3.120 eV 25161.1 cm**-1
0.26648 [ 7]: 11221
0.23902 [ 5]: 11122
0.23451 [ 26]: 22111
0.12949 [ 2]: 02212
0.09967 [ 29]: 22210
0.02203 [ 23]: 22012
0.00881 [ 15]: 20212
ROOT 31: E= -1456.4567166317 Eh 3.123 eV 25186.1 cm**-1
0.33356 [ 3]: 02221
0.25314 [ 25]: 22102
0.24923 [ 14]: 20122
0.08342 [ 16]: 20221
0.08058 [ 28]: 22201
ROOT 32: E= -1456.4567161412 Eh 3.123 eV 25186.2 cm**-1
0.35793 [ 12]: 12211
0.16669 [ 17]: 21022
0.13949 [ 19]: 21121
0.13664 [ 9]: 12112
0.09500 [ 0]: 01222
0.07743 [ 20]: 21202
0.02681 [ 22]: 21220
ROOT 33: E= -1456.4565372464 Eh 3.128 eV 25225.5 cm**-1
0.43534 [ 7]: 11221
0.27887 [ 23]: 22012
0.12481 [ 15]: 20212
0.06509 [ 5]: 11122
0.06336 [ 26]: 22111
0.03248 [ 29]: 22210
ROOT 34: E= -1456.4565372444 Eh 3.128 eV 25225.5 cm**-1
0.43975 [ 18]: 21112
0.24355 [ 10]: 12121
0.12962 [ 13]: 12220
0.12722 [ 4]: 10222
0.05981 [ 21]: 21211
ROOT 35: E= -1456.3423992767 Eh 6.233 eV 50275.9 cm**-1
0.35056 [ 3]: 02221
0.21471 [ 25]: 22102
0.18010 [ 28]: 22201
0.06259 [ 6]: 11212
0.06086 [ 24]: 22021
0.05767 [ 16]: 20221
0.02703 [ 14]: 20122
0.02342 [ 27]: 22120
0.02306 [ 1]: 02122
ROOT 36: E= -1456.3421808749 Eh 6.239 eV 50323.8 cm**-1
0.35433 [ 23]: 22012
0.15438 [ 15]: 20212
0.15325 [ 2]: 02212
0.15160 [ 29]: 22210
0.06300 [ 5]: 11122
0.06268 [ 7]: 11221
0.06076 [ 26]: 22111
ROOT 37: E= -1456.3421277676 Eh 6.241 eV 50335.5 cm**-1
0.48317 [ 13]: 12220
0.15431 [ 4]: 10222
0.15306 [ 11]: 12202
0.08398 [ 8]: 12022
0.06306 [ 18]: 21112
0.06241 [ 21]: 21211
ROOT 38: E= -1456.3414040398 Eh 6.260 eV 50494.3 cm**-1
0.35655 [ 17]: 21022
0.15306 [ 22]: 21220
0.15191 [ 0]: 01222
0.15178 [ 20]: 21202
0.06383 [ 19]: 21121
0.06174 [ 9]: 12112
0.06112 [ 12]: 12211
ROOT 39: E= -1456.3414021290 Eh 6.261 eV 50494.7 cm**-1
0.36191 [ 14]: 20122
0.16821 [ 25]: 22102
0.13302 [ 3]: 02221
0.12819 [ 16]: 20221
0.06209 [ 6]: 11212
0.06035 [ 1]: 02122
0.05989 [ 27]: 22120
0.02305 [ 24]: 22021
0.00328 [ 28]: 22201
<<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
E(CAS)= -1456.569884121 Eh DE= 0.000000000
--- Energy gap subspaces: Ext-Act = 1.563 Act-Int = -0.290
--- current l-shift: Up(Ext-Act) = 1.00 Dn(Act-Int) = 1.89
N(occ)= 1.40000 1.40000 1.40000 1.40000 1.40000
||g|| = 0.000565976 Max(G)= 0.000231987 Rot=19,12
---- THE CAS-SCF GRADIENT HAS CONVERGED ----
--- FINALIZING ORBITALS ---
---- DOING ONE FINAL ITERATION FOR PRINTING ----
--- d-orbitals (depends on the molecular axis frame)
L-Center: 0 Co [0.000, 0.000, 0.000]
Setting 14 active MO to AO dxy (19)
Setting 15 active MO to AO dyz (17)
Setting 16 active MO to AO dz2 (15)
Setting 17 active MO to AO dxz (16)
Setting 18 active MO to AO dx2y2 (18)
--- Canonicalize Internal Space
--- Canonicalize External Space
MACRO-ITERATION 2:
--- Inactive Energy E0 = -1428.23201328 Eh
--- All densities will be recomputed
CI-ITERATION 0:
-1456.658022128 0.000000000000 ( 0.00)
-1456.658022088 0.000000000000
-1456.657749309 0.000000000000
-1456.657747199 0.000000000000
-1456.657692042 0.000000000000
-1456.657683042 0.000000000000
-1456.657682402 0.000000000000
-1456.572397462 0.000000000000
-1456.571554188 0.000000000000
-1456.571490640 0.000000000000
CI-PROBLEM SOLVED
DENSITIES MADE
CI-ITERATION 0:
-1456.571473054 0.000000000000 ( 0.00)
-1456.571465663 0.000000000000
-1456.571455394 0.000000000000
-1456.571421664 0.000000000000
-1456.571420178 0.000000000000
-1456.571343589 0.000000000000
-1456.571343535 0.000000000000
-1456.571211000 0.000000000000
-1456.571211000 0.000000000000
-1456.543102106 0.000000000000
-1456.543082948 0.000000000000
-1456.543043663 0.000000000000
-1456.542951886 0.000000000000
-1456.542946728 0.000000000000
-1456.542801178 0.000000000000
-1456.542787911 0.000000000000
-1456.542762013 0.000000000000
-1456.542761967 0.000000000000
-1456.542559160 0.000000000000
-1456.542484296 0.000000000000
-1456.542484292 0.000000000000
-1456.542096796 0.000000000000
-1456.542096796 0.000000000000
-1456.532935107 0.000000000000
-1456.532934611 0.000000000000
-1456.532634044 0.000000000000
-1456.532616730 0.000000000000
-1456.532555162 0.000000000000
-1456.456884222 0.000000000000
-1456.456848875 0.000000000000
-1456.456830874 0.000000000000
-1456.456716633 0.000000000000
-1456.456716143 0.000000000000
-1456.456537248 0.000000000000
-1456.456537246 0.000000000000
-1456.342399278 0.000000000000
-1456.342180877 0.000000000000
-1456.342127769 0.000000000000
-1456.341404042 0.000000000000
-1456.341402131 0.000000000000
CI-PROBLEM SOLVED
DENSITIES MADE
E(CAS)= -1456.569884123 Eh DE= -0.000000002
--- Energy gap subspaces: Ext-Act = 0.512 Act-Int = -0.290
--- current l-shift: Up(Ext-Act) = 0.59 Dn(Act-Int) = 1.39
N(occ)= 1.40000 1.40000 1.40000 1.40000 1.40000
||g|| = 0.000565976 Max(G)= 0.000319439 Rot=19,12
--------------
CASSCF RESULTS
--------------
Final CASSCF energy : -1456.569884123 Eh -39635.2816 eV
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -283.755145 -7721.3700
1 2.0000 -35.546065 -967.2576
2 2.0000 -30.801554 -838.1529
3 2.0000 -30.801548 -838.1527
4 2.0000 -30.801435 -838.1497
5 2.0000 -20.820992 -566.5680
6 2.0000 -5.197102 -141.4203
7 2.0000 -3.686561 -100.3164
8 2.0000 -3.686533 -100.3157
9 2.0000 -3.686140 -100.3050
10 2.0000 -1.581575 -43.0368
11 2.0000 -0.953837 -25.9552
12 2.0000 -0.831039 -22.6137
13 2.0000 -0.760785 -20.7020
14 1.4000 -1.050061 -28.5736
15 1.4000 -1.050526 -28.5863
16 1.4000 -1.050326 -28.5808
17 1.4000 -1.050015 -28.5724
18 1.4000 -1.049996 -28.5719
19 0.0000 -0.537586 -14.6285
20 0.0000 -0.342503 -9.3200
21 0.0000 -0.342051 -9.3077
22 0.0000 -0.338834 -9.2201
23 0.0000 -0.187920 -5.1136
24 0.0000 -0.149064 -4.0562
25 0.0000 -0.149048 -4.0558
26 0.0000 -0.146417 -3.9842
27 0.0000 -0.143999 -3.9184
28 0.0000 -0.138419 -3.7666
29 0.0000 -0.079335 -2.1588
30 0.0000 -0.018856 -0.5131
31 0.0000 0.260737 7.0950
32 0.0000 0.323738 8.8094
33 0.0000 0.346250 9.4220
34 0.0000 0.387048 10.5321
35 0.0000 0.512684 13.9508
36 0.0000 0.524897 14.2832
37 0.0000 0.575722 15.6662
38 0.0000 0.575916 15.6715
39 0.0000 0.584335 15.9006
40 0.0000 0.590850 16.0778
41 0.0000 0.618162 16.8210
42 0.0000 1.176172 32.0053
43 0.0000 1.194547 32.5053
44 0.0000 1.303019 35.4570
45 0.0000 1.470928 40.0260
46 0.0000 1.473431 40.0941
47 0.0000 1.499097 40.7925
48 0.0000 1.557448 42.3803
49 0.0000 1.644959 44.7616
50 0.0000 1.735528 47.2261
51 0.0000 2.048494 55.7423
52 0.0000 2.066584 56.2346
53 0.0000 2.130994 57.9873
54 0.0000 2.332932 63.4823
55 0.0000 2.467204 67.1360
56 0.0000 2.491450 67.7958
57 0.0000 2.637788 71.7779
58 0.0000 2.671248 72.6884
59 0.0000 2.765236 75.2459
60 0.0000 2.884399 78.4885
61 0.0000 3.578565 97.3777
62 0.0000 3.578612 97.3790
63 0.0000 3.581789 97.4654
64 0.0000 3.584270 97.5329
65 0.0000 3.598715 97.9260
66 0.0000 3.694557 100.5340
67 0.0000 4.032001 109.7163
68 0.0000 4.547233 123.7365
69 0.0000 4.547233 123.7365
70 0.0000 4.547581 123.7460
71 0.0000 4.547582 123.7460
72 0.0000 4.547796 123.7518
73 0.0000 4.547827 123.7527
74 0.0000 4.547904 123.7548
75 0.0000 5.295479 144.0973
76 0.0000 5.371731 146.1722
77 0.0000 5.554119 151.1353
78 0.0000 5.562557 151.3649
79 0.0000 5.662441 154.0829
80 0.0000 6.095688 165.8721
81 0.0000 6.379838 173.6042
82 0.0000 6.557268 178.4323
83 0.0000 6.631749 180.4591
84 0.0000 6.643195 180.7705
85 0.0000 7.098135 193.1501
86 0.0000 7.198934 195.8930
87 0.0000 44.575587 1212.9634
---------------------------------------------
CAS-SCF STATES FOR BLOCK 1 MULT= 4 NROOTS=10
---------------------------------------------
ROOT 0: E= -1456.6580221280 Eh
0.52512 [ 9]: 22111
0.36786 [ 2]: 11221
0.10701 [ 0]: 11122
ROOT 1: E= -1456.6580220885 Eh 0.000 eV 0.0 cm**-1
0.47632 [ 4]: 12121
0.40418 [ 8]: 21211
0.11950 [ 6]: 21112
ROOT 2: E= -1456.6577493087 Eh 0.007 eV 59.9 cm**-1
0.79244 [ 3]: 12112
0.18964 [ 5]: 12211
0.01792 [ 7]: 21121
ROOT 3: E= -1456.6577471992 Eh 0.007 eV 60.3 cm**-1
1.00000 [ 1]: 11212
ROOT 4: E= -1456.6576920420 Eh 0.009 eV 72.4 cm**-1
0.68952 [ 0]: 11122
0.27752 [ 9]: 22111
0.03296 [ 2]: 11221
ROOT 5: E= -1456.6576830418 Eh 0.009 eV 74.4 cm**-1
0.77754 [ 7]: 21121
0.21348 [ 5]: 12211
0.00873 [ 3]: 12112
ROOT 6: E= -1456.6576824016 Eh 0.009 eV 74.6 cm**-1
0.59566 [ 8]: 21211
0.32572 [ 4]: 12121
0.07837 [ 6]: 21112
ROOT 7: E= -1456.5723974618 Eh 2.330 eV 18792.4 cm**-1
0.59682 [ 5]: 12211
0.20435 [ 7]: 21121
0.19883 [ 3]: 12112
ROOT 8: E= -1456.5715541880 Eh 2.353 eV 18977.5 cm**-1
0.80210 [ 6]: 21112
0.19788 [ 4]: 12121
ROOT 9: E= -1456.5714906402 Eh 2.355 eV 18991.5 cm**-1
0.59918 [ 2]: 11221
0.20347 [ 0]: 11122
0.19735 [ 9]: 22111
---------------------------------------------
CAS-SCF STATES FOR BLOCK 2 MULT= 2 NROOTS=40
---------------------------------------------
ROOT 0: E= -1456.5714730537 Eh
0.23806 [ 28]: 22201
0.21953 [ 6]: 11212
0.20855 [ 1]: 02122
0.13238 [ 24]: 22021
0.09185 [ 16]: 20221
0.04929 [ 14]: 20122
0.03347 [ 3]: 02221
0.01386 [ 25]: 22102
0.01301 [ 27]: 22120
ROOT 1: E= -1456.5714656626 Eh 0.000 eV 1.6 cm**-1
0.37382 [ 26]: 22111
0.22376 [ 5]: 11122
0.17065 [ 2]: 02212
0.10187 [ 15]: 20212
0.09923 [ 7]: 11221
0.02561 [ 23]: 22012
0.00506 [ 29]: 22210
ROOT 2: E= -1456.5714553940 Eh 0.000 eV 3.9 cm**-1
0.33804 [ 10]: 12121
0.33510 [ 21]: 21211
0.17092 [ 11]: 12202
0.08718 [ 4]: 10222
0.05274 [ 8]: 12022
0.01365 [ 13]: 12220
ROOT 3: E= -1456.5714216638 Eh 0.001 eV 11.3 cm**-1
0.38621 [ 9]: 12112
0.28793 [ 19]: 21121
0.14005 [ 22]: 21220
0.13662 [ 12]: 12211
0.02421 [ 20]: 21202
0.01957 [ 0]: 01222
0.00541 [ 17]: 21022
ROOT 4: E= -1456.5714201781 Eh 0.001 eV 11.6 cm**-1
0.50419 [ 6]: 11212
0.28871 [ 27]: 22120
0.05724 [ 24]: 22021
0.05140 [ 14]: 20122
0.03307 [ 16]: 20221
0.02629 [ 25]: 22102
0.02086 [ 1]: 02122
0.01407 [ 3]: 02221
0.00417 [ 28]: 22201
ROOT 5: E= -1456.5713435889 Eh 0.004 eV 28.4 cm**-1
0.38748 [ 5]: 11122
0.24215 [ 26]: 22111
0.16681 [ 29]: 22210
0.11856 [ 7]: 11221
0.06692 [ 15]: 20212
0.01780 [ 23]: 22012
ROOT 6: E= -1456.5713435348 Eh 0.004 eV 28.4 cm**-1
0.48020 [ 21]: 21211
0.28772 [ 8]: 12022
0.08164 [ 4]: 10222
0.07284 [ 13]: 12220
0.06526 [ 10]: 12121
0.01195 [ 18]: 21112
ROOT 7: E= -1456.5712110005 Eh 0.007 eV 57.5 cm**-1
0.32489 [ 19]: 21121
0.22549 [ 9]: 12112
0.15316 [ 0]: 01222
0.14888 [ 20]: 21202
0.07675 [ 12]: 12211
0.03655 [ 17]: 21022
0.03428 [ 22]: 21220
ROOT 8: E= -1456.5712110000 Eh 0.007 eV 57.5 cm**-1
0.30159 [ 6]: 11212
0.15264 [ 24]: 22021
0.15088 [ 16]: 20221
0.11467 [ 1]: 02122
0.11114 [ 25]: 22102
0.04733 [ 14]: 20122
0.04488 [ 27]: 22120
0.03881 [ 3]: 02221
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ROOT 9: E= -1456.5431021056 Eh 0.772 eV 6226.7 cm**-1
0.38519 [ 12]: 12211
0.31286 [ 9]: 12112
0.09486 [ 20]: 21202
0.08727 [ 19]: 21121
0.07088 [ 17]: 21022
0.03101 [ 0]: 01222
0.01793 [ 22]: 21220
ROOT 10: E= -1456.5430829483 Eh 0.773 eV 6230.9 cm**-1
0.27188 [ 11]: 12202
0.24717 [ 18]: 21112
0.22677 [ 10]: 12121
0.13926 [ 8]: 12022
0.09868 [ 21]: 21211
0.01541 [ 13]: 12220
ROOT 11: E= -1456.5430436625 Eh 0.774 eV 6239.5 cm**-1
0.32509 [ 29]: 22210
0.25880 [ 2]: 02212
0.22760 [ 7]: 11221
0.09102 [ 26]: 22111
0.08512 [ 5]: 11122
0.01027 [ 23]: 22012
ROOT 12: E= -1456.5429518862 Eh 0.776 eV 6259.7 cm**-1
0.21457 [ 1]: 02122
0.21422 [ 27]: 22120
0.21289 [ 28]: 22201
0.20504 [ 6]: 11212
0.08333 [ 24]: 22021
0.02772 [ 14]: 20122
0.02677 [ 25]: 22102
0.00998 [ 3]: 02221
0.00547 [ 16]: 20221
ROOT 13: E= -1456.5429467281 Eh 0.776 eV 6260.8 cm**-1
0.29409 [ 12]: 12211
0.23312 [ 22]: 21220
0.14785 [ 0]: 01222
0.12442 [ 9]: 12112
0.10689 [ 20]: 21202
0.05350 [ 17]: 21022
0.04013 [ 19]: 21121
ROOT 14: E= -1456.5428011780 Eh 0.780 eV 6292.7 cm**-1
0.26264 [ 26]: 22111
0.17742 [ 2]: 02212
0.14429 [ 15]: 20212
0.12929 [ 5]: 11122
0.10657 [ 23]: 22012
0.10107 [ 29]: 22210
0.07871 [ 7]: 11221
ROOT 15: E= -1456.5427879108 Eh 0.781 eV 6295.7 cm**-1
0.38572 [ 10]: 12121
0.34618 [ 21]: 21211
0.16268 [ 11]: 12202
0.09487 [ 4]: 10222
0.00867 [ 18]: 21112
ROOT 16: E= -1456.5427620131 Eh 0.781 eV 6301.3 cm**-1
0.49091 [ 10]: 12121
0.23194 [ 21]: 21211
0.17040 [ 18]: 21112
0.07547 [ 4]: 10222
0.01953 [ 8]: 12022
0.01013 [ 11]: 12202
ROOT 17: E= -1456.5427619675 Eh 0.781 eV 6301.4 cm**-1
0.37066 [ 7]: 11221
0.34446 [ 26]: 22111
0.19641 [ 5]: 11122
0.04411 [ 23]: 22012
0.03316 [ 15]: 20212
0.00793 [ 2]: 02212
0.00327 [ 29]: 22210
ROOT 18: E= -1456.5425591603 Eh 0.787 eV 6345.9 cm**-1
0.21527 [ 9]: 12112
0.18528 [ 19]: 21121
0.14156 [ 0]: 01222
0.13589 [ 20]: 21202
0.12263 [ 17]: 21022
0.11550 [ 22]: 21220
0.08387 [ 12]: 12211
ROOT 19: E= -1456.5424842965 Eh 0.789 eV 6362.3 cm**-1
0.22910 [ 16]: 20221
0.21738 [ 24]: 22021
0.19788 [ 6]: 11212
0.08481 [ 27]: 22120
0.08309 [ 1]: 02122
0.07269 [ 14]: 20122
0.07130 [ 25]: 22102
0.02368 [ 3]: 02221
0.02006 [ 28]: 22201
ROOT 20: E= -1456.5424842919 Eh 0.789 eV 6362.3 cm**-1
0.48902 [ 19]: 21121
0.15178 [ 9]: 12112
0.10848 [ 0]: 01222
0.09286 [ 20]: 21202
0.06347 [ 22]: 21220
0.05148 [ 17]: 21022
0.04291 [ 12]: 12211
ROOT 21: E= -1456.5420967963 Eh 0.799 eV 6447.3 cm**-1
0.36608 [ 18]: 21112
0.25159 [ 4]: 10222
0.14135 [ 8]: 12022
0.12212 [ 21]: 21211
0.09417 [ 10]: 12121
0.01568 [ 13]: 12220
0.00343 [ 5]: 11122
ROOT 22: E= -1456.5420967962 Eh 0.799 eV 6447.3 cm**-1
0.37715 [ 5]: 11122
0.24430 [ 15]: 20212
0.13714 [ 23]: 22012
0.12563 [ 7]: 11221
0.09150 [ 26]: 22111
0.01526 [ 29]: 22210
0.00333 [ 18]: 21112
ROOT 23: E= -1456.5329351073 Eh 1.049 eV 8458.1 cm**-1
0.22428 [ 6]: 11212
0.21240 [ 28]: 22201
0.19881 [ 1]: 02122
0.19459 [ 27]: 22120
0.07568 [ 24]: 22021
0.04855 [ 14]: 20122
0.01804 [ 3]: 02221
0.01620 [ 25]: 22102
0.01145 [ 16]: 20221
ROOT 24: E= -1456.5329346110 Eh 1.049 eV 8458.2 cm**-1
0.22752 [ 12]: 12211
0.22465 [ 9]: 12112
0.21843 [ 19]: 21121
0.10965 [ 0]: 01222
0.10864 [ 22]: 21220
0.10815 [ 20]: 21202
0.00294 [ 17]: 21022
ROOT 25: E= -1456.5326340440 Eh 1.057 eV 8524.2 cm**-1
0.27283 [ 8]: 12022
0.22248 [ 21]: 21211
0.22204 [ 18]: 21112
0.11769 [ 4]: 10222
0.10124 [ 11]: 12202
0.06307 [ 13]: 12220
ROOT 26: E= -1456.5326167297 Eh 1.057 eV 8528.0 cm**-1
0.23495 [ 26]: 22111
0.23025 [ 5]: 11122
0.21394 [ 7]: 11221
0.11713 [ 15]: 20212
0.10215 [ 2]: 02212
0.09956 [ 29]: 22210
ROOT 27: E= -1456.5325551623 Eh 1.059 eV 8541.5 cm**-1
0.22279 [ 6]: 11212
0.20889 [ 16]: 20221
0.19743 [ 24]: 22021
0.09837 [ 25]: 22102
0.07646 [ 27]: 22120
0.07600 [ 1]: 02122
0.06485 [ 14]: 20122
0.04479 [ 3]: 02221
0.01041 [ 28]: 22201
ROOT 28: E= -1456.4568842220 Eh 3.118 eV 25149.3 cm**-1
0.33400 [ 12]: 12211
0.16373 [ 19]: 21121
0.16092 [ 9]: 12112
0.13337 [ 17]: 21022
0.10712 [ 22]: 21220
0.05905 [ 20]: 21202
0.04182 [ 0]: 01222
ROOT 29: E= -1456.4568488751 Eh 3.119 eV 25157.1 cm**-1
0.46516 [ 18]: 21112
0.20422 [ 13]: 12220
0.15406 [ 10]: 12121
0.12968 [ 11]: 12202
0.03998 [ 21]: 21211
0.00691 [ 4]: 10222
ROOT 30: E= -1456.4568308738 Eh 3.120 eV 25161.1 cm**-1
0.26648 [ 7]: 11221
0.23902 [ 5]: 11122
0.23451 [ 26]: 22111
0.12949 [ 2]: 02212
0.09967 [ 29]: 22210
0.02203 [ 23]: 22012
0.00881 [ 15]: 20212
ROOT 31: E= -1456.4567166334 Eh 3.123 eV 25186.1 cm**-1
0.33356 [ 3]: 02221
0.25314 [ 25]: 22102
0.24923 [ 14]: 20122
0.08342 [ 16]: 20221
0.08058 [ 28]: 22201
ROOT 32: E= -1456.4567161427 Eh 3.123 eV 25186.2 cm**-1
0.35793 [ 12]: 12211
0.16669 [ 17]: 21022
0.13949 [ 19]: 21121
0.13664 [ 9]: 12112
0.09500 [ 0]: 01222
0.07743 [ 20]: 21202
0.02681 [ 22]: 21220
ROOT 33: E= -1456.4565372484 Eh 3.128 eV 25225.5 cm**-1
0.43535 [ 7]: 11221
0.27887 [ 23]: 22012
0.12481 [ 15]: 20212
0.06509 [ 5]: 11122
0.06336 [ 26]: 22111
0.03248 [ 29]: 22210
ROOT 34: E= -1456.4565372463 Eh 3.128 eV 25225.5 cm**-1
0.43975 [ 18]: 21112
0.24355 [ 10]: 12121
0.12962 [ 13]: 12220
0.12722 [ 4]: 10222
0.05981 [ 21]: 21211
ROOT 35: E= -1456.3423992780 Eh 6.233 eV 50275.9 cm**-1
0.35056 [ 3]: 02221
0.21471 [ 25]: 22102
0.18010 [ 28]: 22201
0.06259 [ 6]: 11212
0.06086 [ 24]: 22021
0.05767 [ 16]: 20221
0.02703 [ 14]: 20122
0.02342 [ 27]: 22120
0.02306 [ 1]: 02122
ROOT 36: E= -1456.3421808765 Eh 6.239 eV 50323.8 cm**-1
0.35433 [ 23]: 22012
0.15438 [ 15]: 20212
0.15325 [ 2]: 02212
0.15160 [ 29]: 22210
0.06300 [ 5]: 11122
0.06268 [ 7]: 11221
0.06076 [ 26]: 22111
ROOT 37: E= -1456.3421277691 Eh 6.241 eV 50335.5 cm**-1
0.48317 [ 13]: 12220
0.15431 [ 4]: 10222
0.15306 [ 11]: 12202
0.08398 [ 8]: 12022
0.06306 [ 18]: 21112
0.06241 [ 21]: 21211
ROOT 38: E= -1456.3414040418 Eh 6.260 eV 50494.3 cm**-1
0.35655 [ 17]: 21022
0.15306 [ 22]: 21220
0.15191 [ 0]: 01222
0.15178 [ 20]: 21202
0.06383 [ 19]: 21121
0.06174 [ 9]: 12112
0.06112 [ 12]: 12211
ROOT 39: E= -1456.3414021313 Eh 6.261 eV 50494.7 cm**-1
0.36191 [ 14]: 20122
0.16821 [ 25]: 22102
0.13302 [ 3]: 02221
0.12819 [ 16]: 20221
0.06209 [ 6]: 11212
0.06035 [ 1]: 02122
0.05989 [ 27]: 22120
0.02305 [ 24]: 22021
0.00328 [ 28]: 22201
-----------------------------
SA-CASSCF TRANSITION ENERGIES
------------------------------
LOWEST ROOT (ROOT 0 ,MULT 4) = -1456.658022128 Eh -39637.680 eV
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
1: 1 4 0.000000 0.000 0.0
2: 2 4 0.000273 0.007 59.9
3: 3 4 0.000275 0.007 60.3
4: 4 4 0.000330 0.009 72.4
5: 5 4 0.000339 0.009 74.4
6: 6 4 0.000340 0.009 74.6
7: 7 4 0.085625 2.330 18792.4
8: 8 4 0.086468 2.353 18977.5
9: 9 4 0.086531 2.355 18991.5
10: 0 2 0.086549 2.355 18995.3
11: 1 2 0.086556 2.355 18996.9
12: 2 2 0.086567 2.356 18999.2
13: 3 2 0.086600 2.357 19006.6
14: 4 2 0.086602 2.357 19006.9
15: 5 2 0.086679 2.359 19023.7
16: 6 2 0.086679 2.359 19023.8
17: 7 2 0.086811 2.362 19052.8
18: 8 2 0.086811 2.362 19052.8
19: 9 2 0.114920 3.127 25222.0
20: 10 2 0.114939 3.128 25226.2
21: 11 2 0.114978 3.129 25234.9
22: 12 2 0.115070 3.131 25255.0
23: 13 2 0.115075 3.131 25256.1
24: 14 2 0.115221 3.135 25288.1
25: 15 2 0.115234 3.136 25291.0
26: 16 2 0.115260 3.136 25296.7
27: 17 2 0.115260 3.136 25296.7
28: 18 2 0.115463 3.142 25341.2
29: 19 2 0.115538 3.144 25357.6
30: 20 2 0.115538 3.144 25357.6
31: 21 2 0.115925 3.154 25442.7
32: 22 2 0.115925 3.154 25442.7
33: 23 2 0.125087 3.404 27453.4
34: 24 2 0.125088 3.404 27453.5
35: 25 2 0.125388 3.412 27519.5
36: 26 2 0.125405 3.412 27523.3
37: 27 2 0.125467 3.414 27536.8
38: 28 2 0.201138 5.473 44144.7
39: 29 2 0.201173 5.474 44152.4
40: 30 2 0.201191 5.475 44156.4
41: 31 2 0.201305 5.478 44181.4
42: 32 2 0.201306 5.478 44181.6
43: 33 2 0.201485 5.483 44220.8
44: 34 2 0.201485 5.483 44220.8
45: 35 2 0.315623 8.589 69271.2
46: 36 2 0.315841 8.594 69319.1
47: 37 2 0.315894 8.596 69330.8
48: 38 2 0.316618 8.616 69489.6
49: 39 2 0.316620 8.616 69490.1
--------------
DENSITY MATRIX
--------------
0 1 2 3 4
0 1.400000 0.000000 0.000000 -0.000000 0.000000
1 0.000000 1.400000 -0.000000 0.000000 0.000000
2 0.000000 -0.000000 1.400000 0.000000 0.000000
3 -0.000000 0.000000 0.000000 1.400000 0.000000
4 0.000000 0.000000 0.000000 0.000000 1.400000
Trace of the electron density: 7.000000
Extracting Spin-Density from 2-RDM (MULT=4) ... done
Extracting Spin-Density from 2-RDM (MULT=2) ... done
-------------------
SPIN-DENSITY MATRIX
-------------------
0 1 2 3 4
0 0.400000 -0.000000 0.000000 0.000000 0.000000
1 -0.000000 0.400000 0.000000 -0.000000 -0.000000
2 0.000000 0.000000 0.400000 -0.000000 -0.000000
3 0.000000 -0.000000 -0.000000 0.400000 -0.000000
4 0.000000 -0.000000 -0.000000 -0.000000 0.400000
Trace of the spin density: 2.000000
-----------------
ENERGY COMPONENTS
-----------------
One electron energy : -2085.065141756 Eh -56737.5070 eV
Two electron energy : 584.972917691 Eh 15917.9223 eV
Nuclear repulsion energy : 43.522339943 Eh 1184.3031 eV
----------------
-1456.569884123
Kinetic energy : 1456.247598789 Eh 39626.5117 eV
Potential energy : -2912.817482912 Eh -79261.7933 eV
Virial ratio : -2.000221312
----------------
-1456.569884123
Core energy : -1428.232013276 Eh -38864.1689 eV
----------------------------
LOEWDIN ORBITAL-COMPOSITIONS
----------------------------
0 1 2 3 4 5
-283.75514 -35.54607 -30.80155 -30.80155 -30.80144 -20.82099
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
-------- -------- -------- -------- -------- --------
0 Co s 100.0 100.0 0.0 0.0 0.0 0.0
0 Co pz 0.0 0.0 0.0 100.0 0.0 0.0
0 Co px 0.0 0.0 0.0 0.0 100.0 0.0
0 Co py 0.0 0.0 100.0 0.0 0.0 0.0
1 O s 0.0 0.0 0.0 0.0 0.0 99.9
6 7 8 9 10 11
-5.19710 -3.68656 -3.68653 -3.68614 -1.58157 -0.95384
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
-------- -------- -------- -------- -------- --------
0 Co s 100.0 0.0 0.0 0.0 0.0 0.0
0 Co pz 0.0 0.0 100.0 0.0 0.0 0.0
0 Co px 0.0 0.0 0.0 100.0 0.0 0.0
0 Co py 0.0 100.0 0.0 0.0 0.0 0.0
1 O s 0.0 0.0 0.0 0.0 67.8 0.0
1 O px 0.0 0.0 0.0 0.0 0.6 0.0
1 O py 0.0 0.0 0.0 0.0 0.0 65.8
1 O dxy 0.0 0.0 0.0 0.0 0.0 1.0
2 H s 0.0 0.0 0.0 0.0 12.4 15.4
2 H px 0.0 0.0 0.0 0.0 1.0 1.0
2 H py 0.0 0.0 0.0 0.0 2.3 0.2
3 H s 0.0 0.0 0.0 0.0 12.4 15.4
3 H px 0.0 0.0 0.0 0.0 1.0 1.0
3 H py 0.0 0.0 0.0 0.0 2.3 0.2
12 13 14 15 16 17
-0.83104 -0.76078 -1.05006 -1.05053 -1.05033 -1.05002
2.00000 2.00000 1.40000 1.40000 1.40000 1.40000
-------- -------- -------- -------- -------- --------
0 Co s 0.4 0.0 0.0 0.0 0.0 0.0
0 Co px 0.2 0.0 0.0 0.0 0.0 0.0
0 Co dz2 0.1 0.0 0.0 0.0 100.0 0.0
0 Co dxz 0.0 0.0 0.0 0.0 0.0 100.0
0 Co dyz 0.0 0.0 0.0 100.0 0.0 0.0
0 Co dx2y2 0.3 0.0 0.0 0.0 0.0 0.0
0 Co dxy 0.0 0.0 100.0 0.0 0.0 0.0
1 O s 6.4 0.0 0.0 0.0 0.0 0.0
1 O pz 0.0 96.0 0.0 0.0 0.0 0.0
1 O px 81.7 0.0 0.0 0.0 0.0 0.0
1 O dz2 0.2 0.0 0.0 0.0 0.0 0.0
2 H s 4.4 0.0 0.0 0.0 0.0 0.0
2 H pz 0.0 1.9 0.0 0.0 0.0 0.0
2 H px 0.5 0.0 0.0 0.0 0.0 0.0
2 H py 0.5 0.0 0.0 0.0 0.0 0.0
3 H s 4.4 0.0 0.0 0.0 0.0 0.0
3 H pz 0.0 1.9 0.0 0.0 0.0 0.0
3 H px 0.5 0.0 0.0 0.0 0.0 0.0
3 H py 0.5 0.0 0.0 0.0 0.0 0.0
18 19 20 21 22 23
-1.05000 -0.53759 -0.34250 -0.34205 -0.33883 -0.18792
1.40000 0.00000 0.00000 0.00000 0.00000 0.00000
-------- -------- -------- -------- -------- --------
0 Co s 0.0 99.5 0.0 0.0 0.2 94.4
0 Co pz 0.0 0.0 0.0 99.9 0.0 0.0
0 Co px 0.0 0.2 0.0 0.0 98.0 0.0
0 Co py 0.0 0.0 99.9 0.0 0.0 0.0
0 Co dz2 0.0 0.0 0.0 0.0 0.1 0.5
0 Co dx2y2 100.0 0.0 0.0 0.0 0.3 2.3
1 O s 0.0 0.1 0.0 0.0 0.2 0.3
1 O px 0.0 0.2 0.0 0.0 0.6 0.3
2 H s 0.0 0.0 0.0 0.0 0.3 1.0
3 H s 0.0 0.0 0.0 0.0 0.3 1.0
24 25 26 27 28 29
-0.14906 -0.14905 -0.14642 -0.14400 -0.13842 -0.07934
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------- -------- -------- -------- -------- --------
0 Co s 0.0 0.0 0.0 0.0 0.7 3.7
0 Co px 0.0 0.0 0.0 0.0 0.0 0.8
0 Co dz2 77.7 0.0 0.0 0.0 17.2 4.1
0 Co dxz 0.0 0.0 0.0 99.5 0.0 0.0
0 Co dyz 0.0 100.0 0.0 0.0 0.0 0.0
0 Co dx2y2 22.2 0.0 0.0 0.0 64.1 9.8
0 Co dxy 0.0 0.0 98.6 0.0 0.0 0.0
1 O s 0.0 0.0 0.0 0.0 2.3 4.4
1 O pz 0.0 0.0 0.0 0.4 0.0 0.0
1 O px 0.0 0.0 0.0 0.0 0.6 4.4
1 O py 0.0 0.0 0.6 0.0 0.0 0.0
1 O dz2 0.0 0.0 0.0 0.0 0.1 0.3
1 O dx2y2 0.0 0.0 0.0 0.0 0.0 0.2
2 H s 0.0 0.0 0.3 0.0 6.8 32.7
2 H px 0.0 0.0 0.0 0.0 0.2 0.5
2 H py 0.0 0.0 0.0 0.0 0.4 3.0
3 H s 0.0 0.0 0.4 0.0 6.8 32.7
3 H px 0.0 0.0 0.0 0.0 0.2 0.5
3 H py 0.0 0.0 0.0 0.0 0.4 3.0
30 31 32 33 34 35
-0.01886 0.26074 0.32374 0.34625 0.38705 0.51268
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------- -------- -------- -------- -------- --------
0 Co s 0.0 0.0 0.2 0.0 0.5 0.0
0 Co px 0.0 0.0 0.6 0.0 0.9 0.0
0 Co dz2 0.0 0.0 0.3 0.0 1.3 0.0
0 Co dxz 0.0 0.0 0.0 1.9 0.0 0.0
0 Co dx2y2 0.0 0.0 0.9 0.0 4.0 0.0
0 Co dxy 0.6 2.4 0.0 0.0 0.0 4.3
1 O s 0.0 0.0 5.5 0.0 6.5 0.0
1 O pz 0.0 0.0 0.0 97.4 0.0 0.0
1 O px 0.0 0.0 34.4 0.0 51.8 0.0
1 O py 11.8 34.6 0.0 0.0 0.0 63.1
1 O dz2 0.0 0.0 6.1 0.0 2.7 0.0
1 O dx2y2 0.0 0.0 1.9 0.0 0.9 0.0
1 O dxy 0.8 15.6 0.0 0.0 0.0 0.8
1 O f+1 0.0 0.0 0.1 0.0 0.0 0.0
1 O f-1 0.0 0.2 0.0 0.0 0.0 0.0
1 O f+3 0.0 0.0 0.3 0.0 0.2 0.0
2 H s 40.1 19.1 19.6 0.0 11.6 12.2
2 H pz 0.0 0.0 0.0 0.3 0.0 0.0
2 H px 1.7 3.9 0.0 0.0 0.8 0.8
2 H py 1.6 0.5 5.2 0.0 3.2 2.8
3 H s 40.1 19.1 19.6 0.0 11.6 12.2
3 H pz 0.0 0.0 0.0 0.3 0.0 0.0
3 H px 1.7 3.9 0.0 0.0 0.8 0.8
3 H py 1.6 0.5 5.2 0.0 3.2 2.8
36 37 38 39 40 41
0.52490 0.57572 0.57592 0.58433 0.59085 0.61816
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------- -------- -------- -------- -------- --------
0 Co s 0.0 0.0 0.0 0.0 0.0 0.2
0 Co px 0.1 0.0 0.0 0.0 0.0 0.2
0 Co dz2 0.2 0.0 76.7 0.0 0.0 21.6
0 Co dxz 0.0 0.0 0.0 98.3 0.0 0.0
0 Co dyz 0.0 100.0 0.0 0.0 0.0 0.0
0 Co dx2y2 4.5 0.0 23.0 0.0 0.0 68.1
0 Co dxy 0.0 0.0 0.0 0.0 93.9 0.0
1 O s 77.3 0.0 0.3 0.0 0.0 7.4
1 O pz 0.0 0.0 0.0 1.6 0.0 0.0
1 O px 10.5 0.0 0.1 0.0 0.0 1.5
1 O py 0.0 0.0 0.0 0.0 5.4 0.0
1 O dz2 2.3 0.0 0.0 0.0 0.0 0.6
1 O dx2y2 0.7 0.0 0.0 0.0 0.0 0.0
1 O dxy 0.0 0.0 0.0 0.0 0.2 0.0
2 H s 0.8 0.0 0.0 0.0 0.1 0.1
2 H px 1.3 0.0 0.0 0.0 0.0 0.1
2 H py 0.1 0.0 0.0 0.0 0.1 0.0
3 H s 0.8 0.0 0.0 0.0 0.1 0.1
3 H px 1.3 0.0 0.0 0.0 0.0 0.1
3 H py 0.1 0.0 0.0 0.0 0.1 0.0
42 43 44 45 46 47
1.17617 1.19455 1.30302 1.47093 1.47343 1.49910
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------- -------- -------- -------- -------- --------
0 Co pz 0.0 0.0 0.1 0.0 99.9 0.0
0 Co px 0.0 1.8 0.0 0.0 0.0 96.0
0 Co py 0.0 0.0 0.0 97.0 0.0 0.0
0 Co dz2 0.0 0.2 0.0 0.0 0.0 0.0
0 Co dxz 0.0 0.0 0.2 0.0 0.0 0.0
0 Co dx2y2 0.0 0.5 0.0 0.0 0.0 0.1
1 O s 0.0 0.9 0.0 0.0 0.0 0.1
1 O pz 0.0 0.0 1.9 0.0 0.0 0.0
1 O px 0.0 2.6 0.0 0.0 0.0 1.0
1 O dz2 0.0 8.4 0.0 0.0 0.0 1.6
1 O dxz 0.0 0.0 62.2 0.0 0.1 0.0
1 O dyz 48.0 0.0 0.0 0.0 0.0 0.0
1 O dx2y2 0.0 43.5 0.0 0.0 0.0 0.8
1 O dxy 0.0 0.0 0.0 1.1 0.0 0.0
1 O f0 0.0 0.0 0.2 0.0 0.0 0.0
1 O f-2 0.4 0.0 0.0 0.0 0.0 0.0
2 H s 0.0 0.5 0.0 0.6 0.0 0.0
2 H pz 25.8 0.0 17.7 0.0 0.0 0.0
2 H px 0.0 16.4 0.0 0.1 0.0 0.0
2 H py 0.0 4.2 0.0 0.3 0.0 0.0
3 H s 0.0 0.5 0.0 0.6 0.0 0.0
3 H pz 25.8 0.0 17.7 0.0 0.0 0.0
3 H px 0.0 16.4 0.0 0.1 0.0 0.0
3 H py 0.0 4.2 0.0 0.3 0.0 0.0
48 49 50 51 52 53
1.55745 1.64496 1.73553 2.04849 2.06658 2.13099
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------- -------- -------- -------- -------- --------
0 Co px 0.0 0.8 0.0 0.0 0.2 0.0
0 Co py 3.0 0.0 0.0 0.0 0.0 0.0
0 Co dxy 0.1 0.0 0.0 0.0 0.0 0.0
1 O s 0.0 2.5 0.0 0.0 4.0 0.0
1 O pz 0.0 0.0 0.0 6.1 0.0 0.0
1 O px 0.0 1.4 0.0 0.0 7.6 0.0
1 O py 2.8 0.0 2.5 0.0 0.0 0.0
1 O dz2 0.0 57.8 0.0 0.0 13.2 0.0
1 O dxz 0.0 0.0 0.0 36.5 0.0 0.0
1 O dyz 0.0 0.0 0.0 0.0 0.0 51.5
1 O dx2y2 0.0 3.4 0.0 0.0 1.9 0.0
1 O dxy 33.3 0.0 10.2 0.0 0.0 0.0
1 O f0 0.0 0.0 0.0 1.9 0.0 0.0
1 O f+1 0.0 0.0 0.0 0.0 0.5 0.0
1 O f-1 0.0 0.0 0.2 0.0 0.0 0.0
1 O f+2 0.0 0.0 0.0 0.4 0.0 0.0
1 O f-2 0.0 0.0 0.0 0.0 0.0 2.9
1 O f+3 0.0 0.0 0.0 0.0 1.2 0.0
1 O f-3 0.7 0.0 2.4 0.0 0.0 0.0
2 H s 17.5 12.5 5.3 0.0 28.8 0.0
2 H pz 0.0 0.0 0.0 27.6 0.0 22.8
2 H px 1.6 1.9 26.4 0.0 6.8 0.0
2 H py 11.0 2.6 10.7 0.0 0.0 0.0
3 H s 17.5 12.5 5.3 0.0 28.8 0.0
3 H pz 0.0 0.0 0.0 27.5 0.0 22.8
3 H px 1.6 1.9 26.4 0.0 6.8 0.0
3 H py 11.0 2.6 10.7 0.0 0.0 0.0
54 55 56 57 58 59
2.33293 2.46720 2.49145 2.63779 2.67125 2.76524
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------- -------- -------- -------- -------- --------
0 Co s 0.0 0.2 99.6 0.0 0.0 0.0
0 Co px 0.0 0.2 0.0 0.0 0.1 0.0
1 O s 0.0 3.3 0.0 0.0 12.9 0.0
1 O pz 0.0 0.0 0.0 0.0 0.0 96.1
1 O px 0.0 5.3 0.0 0.0 30.0 0.0
1 O py 9.7 0.0 0.0 50.9 0.0 0.0
1 O dz2 0.0 0.1 0.0 0.0 2.5 0.0
1 O dxz 0.0 0.0 0.0 0.0 0.0 0.8
1 O dx2y2 0.0 40.6 0.1 0.0 4.1 0.0
1 O dxy 14.9 0.0 0.0 8.3 0.0 0.0
1 O f0 0.0 0.0 0.0 0.0 0.0 0.5
1 O f+1 0.0 0.1 0.0 0.0 0.1 0.0
1 O f-1 0.3 0.0 0.0 0.6 0.0 0.0
1 O f+3 0.0 1.9 0.0 0.0 1.3 0.0
1 O f-3 0.5 0.0 0.0 0.3 0.0 0.0
2 H s 21.6 5.0 0.0 3.7 2.9 0.0
2 H pz 0.0 0.0 0.0 0.0 0.0 1.2
2 H px 7.3 7.8 0.0 4.5 11.4 0.0
2 H py 8.4 11.3 0.1 11.7 10.1 0.0
3 H s 21.6 5.0 0.0 3.7 3.0 0.0
3 H pz 0.0 0.0 0.0 0.0 0.0 1.2
3 H px 7.3 7.8 0.0 4.5 11.5 0.0
3 H py 8.4 11.3 0.1 11.6 10.1 0.0
60 61 62 63 64 65
2.88440 3.57856 3.57861 3.58179 3.58427 3.59872
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------- -------- -------- -------- -------- --------
0 Co s 0.1 0.0 0.0 0.0 0.0 0.0
0 Co px 0.1 0.0 0.0 0.0 0.0 0.0
0 Co dz2 0.0 0.0 74.5 0.0 0.0 25.4
0 Co dxz 0.0 0.0 0.0 99.9 0.0 0.0
0 Co dyz 0.0 100.0 0.0 0.0 0.0 0.0
0 Co dx2y2 0.1 0.0 25.5 0.0 0.0 74.2
0 Co dxy 0.0 0.0 0.0 0.0 99.9 0.0
1 O s 46.3 0.0 0.0 0.0 0.0 0.0
1 O px 40.8 0.0 0.0 0.0 0.0 0.2
1 O dz2 1.3 0.0 0.0 0.0 0.0 0.0
1 O dx2y2 1.3 0.0 0.0 0.0 0.0 0.0
1 O f+1 0.2 0.0 0.0 0.0 0.0 0.0
2 H s 1.0 0.0 0.0 0.0 0.0 0.0
2 H py 3.8 0.0 0.0 0.0 0.0 0.0
3 H s 1.0 0.0 0.0 0.0 0.0 0.0
3 H py 3.8 0.0 0.0 0.0 0.0 0.0
66 67 68 69 70 71
3.69456 4.03200 4.54723 4.54723 4.54758 4.54758
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------- -------- -------- -------- -------- --------
0 Co dx2y2 0.1 0.0 0.0 0.0 0.0 0.0
0 Co f0 0.0 0.0 0.0 61.0 0.0 0.0
0 Co f+1 0.0 0.0 0.0 0.0 56.5 0.0
0 Co f-1 0.0 0.0 93.0 0.0 0.0 0.0
0 Co f+2 0.0 0.0 0.0 39.0 0.0 0.0
0 Co f-2 0.0 0.0 0.0 0.0 0.0 100.0
0 Co f+3 0.0 0.0 0.0 0.0 43.5 0.0
0 Co f-3 0.0 0.0 7.0 0.0 0.0 0.0
1 O s 40.2 0.0 0.0 0.0 0.0 0.0
1 O px 19.1 0.0 0.0 0.0 0.0 0.0
1 O py 0.0 39.2 0.0 0.0 0.0 0.0
1 O dz2 1.8 0.0 0.0 0.0 0.0 0.0
1 O dx2y2 0.1 0.0 0.0 0.0 0.0 0.0
1 O dxy 0.0 8.9 0.0 0.0 0.0 0.0
1 O f+1 6.2 0.0 0.0 0.0 0.0 0.0
1 O f-1 0.0 30.3 0.0 0.0 0.0 0.0
1 O f+3 21.8 0.0 0.0 0.0 0.0 0.0
1 O f-3 0.0 3.2 0.0 0.0 0.0 0.0
2 H s 2.9 6.7 0.0 0.0 0.0 0.0
2 H px 0.2 1.3 0.0 0.0 0.0 0.0
2 H py 2.3 1.2 0.0 0.0 0.0 0.0
3 H s 2.9 6.7 0.0 0.0 0.0 0.0
3 H px 0.2 1.3 0.0 0.0 0.0 0.0
3 H py 2.3 1.2 0.0 0.0 0.0 0.0
72 73 74 75 76 77
4.54780 4.54783 4.54790 5.29548 5.37173 5.55412
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------- -------- -------- -------- -------- --------
0 Co f0 0.0 39.0 0.0 0.0 0.0 0.0
0 Co f+1 0.0 0.0 43.5 0.0 0.0 0.0
0 Co f-1 7.0 0.0 0.0 0.0 0.0 0.0
0 Co f+2 0.0 61.0 0.0 0.0 0.0 0.0
0 Co f+3 0.0 0.0 56.5 0.0 0.0 0.0
0 Co f-3 93.0 0.0 0.0 0.0 0.0 0.0
1 O pz 0.0 0.0 0.0 0.0 0.0 0.3
1 O dz2 0.0 0.0 0.0 0.0 0.1 0.0
1 O dxz 0.0 0.0 0.0 0.0 0.0 2.6
1 O dx2y2 0.0 0.0 0.0 0.0 1.5 0.0
1 O f0 0.0 0.0 0.0 10.8 0.0 84.7
1 O f+1 0.0 0.0 0.0 0.0 78.9 0.0
1 O f+2 0.0 0.0 0.0 89.2 0.0 10.2
1 O f+3 0.0 0.0 0.0 0.0 18.7 0.0
2 H pz 0.0 0.0 0.0 0.0 0.0 1.1
2 H px 0.0 0.0 0.0 0.0 0.2 0.0
2 H py 0.0 0.0 0.0 0.0 0.1 0.0
3 H pz 0.0 0.0 0.0 0.0 0.0 1.1
3 H px 0.0 0.0 0.0 0.0 0.2 0.0
3 H py 0.0 0.0 0.0 0.0 0.1 0.0
78 79 80 81 82 83
5.56256 5.66244 6.09569 6.37984 6.55727 6.63175
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------- -------- -------- -------- -------- --------
1 O s 0.0 0.0 0.0 4.7 0.0 0.0
1 O px 0.0 0.0 0.0 2.1 0.0 0.0
1 O py 0.0 0.7 7.6 0.0 0.0 0.0
1 O dz2 0.0 0.0 0.0 47.8 0.0 0.0
1 O dxz 0.0 0.0 0.0 0.0 97.6 0.0
1 O dyz 5.4 0.0 0.0 0.0 0.0 95.1
1 O dx2y2 0.0 0.0 0.0 9.9 0.0 0.0
1 O dxy 0.0 0.0 34.0 0.0 0.0 0.0
1 O f0 0.0 0.0 0.0 0.0 1.9 0.0
1 O f+1 0.0 0.0 0.0 6.1 0.0 0.0
1 O f-1 0.0 17.8 37.7 0.0 0.0 0.0
1 O f+2 0.0 0.0 0.0 0.0 0.1 0.0
1 O f-2 92.3 0.0 0.0 0.0 0.0 4.4
1 O f+3 0.0 0.0 0.0 22.9 0.0 0.0
1 O f-3 0.0 78.1 10.0 0.0 0.0 0.0
2 H s 0.0 0.1 4.0 2.6 0.0 0.0
2 H pz 1.1 0.0 0.0 0.0 0.1 0.2
2 H px 0.0 1.2 0.2 0.3 0.0 0.0
2 H py 0.0 0.4 1.1 0.5 0.0 0.0
3 H s 0.0 0.1 4.0 2.6 0.0 0.0
3 H pz 1.1 0.0 0.0 0.0 0.1 0.2
3 H px 0.0 1.2 0.2 0.3 0.0 0.0
3 H py 0.0 0.4 1.1 0.5 0.0 0.0
84 85 86 87
6.64320 7.09814 7.19893 44.57559
0.00000 0.00000 0.00000 0.00000
-------- -------- -------- --------
1 O s 0.4 6.4 0.0 100.0
1 O px 0.5 2.6 0.0 0.0
1 O py 0.0 0.0 5.2 0.0
1 O dz2 27.2 25.9 0.0 0.0
1 O dx2y2 68.8 20.3 0.0 0.0
1 O dxy 0.0 0.0 70.7 0.0
1 O f+1 2.0 5.6 0.0 0.0
1 O f-1 0.0 0.0 12.8 0.0
1 O f+3 0.3 31.1 0.0 0.0
1 O f-3 0.0 0.0 4.8 0.0
2 H s 0.2 3.7 3.2 0.0
2 H px 0.1 0.3 0.0 0.0
2 H py 0.2 0.1 0.1 0.0
3 H s 0.2 3.7 3.2 0.0
3 H px 0.1 0.3 0.0 0.0
3 H py 0.2 0.1 0.1 0.0
----------------------------
LOEWDIN REDUCED ACTIVE MOs
----------------------------
12 13 14 15 16 17
-0.83104 -0.76078 -1.05006 -1.05053 -1.05033 -1.05002
2.00000 2.00000 1.40000 1.40000 1.40000 1.40000
-------- -------- -------- -------- -------- --------
0 Co dz2 0.1 0.0 0.0 0.0 100.0 0.0
0 Co dxz 0.0 0.0 0.0 0.0 0.0 100.0
0 Co dyz 0.0 0.0 0.0 100.0 0.0 0.0
0 Co dxy 0.0 0.0 100.0 0.0 0.0 0.0
1 O s 6.4 0.0 0.0 0.0 0.0 0.0
1 O pz 0.0 96.0 0.0 0.0 0.0 0.0
1 O px 81.7 0.0 0.0 0.0 0.0 0.0
18 19 20 21 22 23
-1.05000 -0.53759 -0.34250 -0.34205 -0.33883 -0.18792
1.40000 0.00000 0.00000 0.00000 0.00000 0.00000
-------- -------- -------- -------- -------- --------
0 Co s 0.0 99.5 0.0 0.0 0.2 94.4
0 Co pz 0.0 0.0 0.0 99.9 0.0 0.0
0 Co px 0.0 0.2 0.0 0.0 98.0 0.0
0 Co py 0.0 0.0 99.9 0.0 0.0 0.0
0 Co dx2y2 100.0 0.0 0.0 0.0 0.3 2.3
------------------------------------------------------------------------------
ORCA POPULATION ANALYSIS
------------------------------------------------------------------------------
Input electron density ... CoOH2.scfp
Input spin density ... CoOH2.scfr
BaseName (.gbw .S,...) ... CoOH2
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
------------------------------------------
MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES
------------------------------------------
0 Co: 1.984710 1.999934
1 O : -0.806834 0.000055
2 H : 0.411092 0.000005
3 H : 0.411032 0.000005
Sum of atomic charges : 2.0000000
Sum of atomic spin densities: 2.0000000
-------------------------------------------
MULLIKEN ORBITAL CHARGES AND SPIN DENSITIES
-------------------------------------------
The uncorrected charge+spin densities=density diagonals are given in parenthesis)
0: 0Co 1s 1.999731 0.000000 ( 2.219518 0.000000)
1: 0Co 2s 2.000331 0.000000 ( 2.578932 0.000000)
2: 0Co 3s 1.154180 0.000000 ( 0.794650 0.000000)
3: 0Co 4s 0.835590 -0.000000 ( 0.459367 0.000000)
4: 0Co 5s 0.014262 0.000002 ( 0.001263 0.000002)
5: 0Co 6s 0.002891 0.000001 ( 0.001293 0.000001)
6: 0Co 1pz 1.995975 0.000000 ( 2.252197 0.000000)
7: 0Co 1px 1.995973 0.000000 ( 2.252254 0.000000)
8: 0Co 1py 1.995975 0.000000 ( 2.252192 0.000000)
9: 0Co 2pz 1.586056 0.000001 ( 1.523021 0.000001)
10: 0Co 2px 1.586368 0.000001 ( 1.523535 0.000002)
11: 0Co 2py 1.586034 0.000001 ( 1.522986 0.000001)
12: 0Co 3pz 0.416702 0.000000 ( 0.138456 0.000000)
13: 0Co 3px 0.416381 0.000000 ( 0.138369 0.000000)
14: 0Co 3py 0.416722 0.000000 ( 0.138464 0.000000)
15: 0Co 1dz2 0.753621 0.215316 ( 0.545188 0.155765)
16: 0Co 1dxz 0.753850 0.215383 ( 0.545383 0.155822)
17: 0Co 1dyz 0.753449 0.215271 ( 0.545038 0.155725)
18: 0Co 1dx2y2 0.753928 0.215395 ( 0.545455 0.155836)
19: 0Co 1dxy 0.753808 0.215374 ( 0.545349 0.155814)
20: 0Co 2dz2 0.499485 0.142706 ( 0.245424 0.070120)
21: 0Co 2dxz 0.499542 0.142723 ( 0.245509 0.070144)
22: 0Co 2dyz 0.499481 0.142709 ( 0.245408 0.070116)
23: 0Co 2dx2y2 0.499484 0.142697 ( 0.245440 0.070122)
24: 0Co 2dxy 0.499520 0.142720 ( 0.245484 0.070138)
25: 0Co 3dz2 0.147157 0.042038 ( 0.055602 0.015886)
26: 0Co 3dxz 0.146823 0.041954 ( 0.055423 0.015834)
27: 0Co 3dyz 0.147246 0.042070 ( 0.055632 0.015895)
28: 0Co 3dx2y2 0.147036 0.041990 ( 0.055579 0.015878)
29: 0Co 3dxy 0.146904 0.041973 ( 0.055457 0.015845)
30: 0Co 4pz 0.001376 0.000001 ( 0.000083 0.000001)
31: 0Co 4px 0.004658 0.000005 ( 0.001693 0.000005)
32: 0Co 4py 0.001283 0.000001 ( 0.000019 0.000001)
33: 0Co 4dz2 0.000733 -0.000077 ( 0.000118 0.000001)
34: 0Co 4dxz 0.000487 -0.000069 ( 0.000165 0.000000)
35: 0Co 4dyz -0.000176 -0.000050 ( 0.000001 0.000000)
36: 0Co 4dx2y2 0.002582 -0.000133 ( 0.000359 0.000001)
37: 0Co 4dxy -0.000158 -0.000069 ( 0.000007 0.000000)
38: 0Co 1f0 0.000000 0.000000 ( 0.000000 0.000000)
39: 0Co 1f+1 0.000000 0.000000 ( 0.000000 0.000000)
40: 0Co 1f-1 0.000000 0.000000 ( 0.000000 0.000000)
41: 0Co 1f+2 0.000000 0.000000 ( 0.000000 0.000000)
42: 0Co 1f-2 0.000000 0.000000 ( 0.000000 0.000000)
43: 0Co 1f+3 0.000000 0.000000 ( 0.000000 0.000000)
44: 0Co 1f-3 0.000000 0.000000 ( 0.000000 0.000000)
45: 1O 1s 0.791827 0.000000 ( 0.399738 0.000000)
46: 1O 2s 1.183173 -0.000000 ( 0.943932 0.000000)
47: 1O 3s 0.557411 0.000001 ( 0.241584 0.000000)
48: 1O 4s 0.937408 0.000004 ( 0.489905 0.000006)
49: 1O 5s 0.338353 0.000000 ( 0.117094 0.000002)
50: 1O 1pz 0.738874 0.000003 ( 0.431058 0.000002)
51: 1O 1px 0.601817 0.000018 ( 0.334950 0.000010)
52: 1O 1py 0.508390 0.000000 ( 0.269391 0.000000)
53: 1O 2pz 0.775153 0.000003 ( 0.346929 0.000002)
54: 1O 2px 0.669027 0.000024 ( 0.263350 0.000012)
55: 1O 2py 0.606034 0.000000 ( 0.220206 0.000000)
56: 1O 3pz 0.457769 0.000001 ( 0.198500 0.000000)
57: 1O 3px 0.384836 0.000000 ( 0.131897 0.000000)
58: 1O 3py 0.234063 0.000000 ( 0.047489 0.000001)
59: 1O 1dz2 0.000446 0.000000 ( 0.000071 0.000000)
60: 1O 1dxz 0.000115 0.000000 ( 0.000027 0.000000)
61: 1O 1dyz 0.000000 -0.000000 ( 0.000000 0.000000)
62: 1O 1dx2y2 0.000033 -0.000000 ( 0.000007 0.000000)
63: 1O 1dxy 0.001693 0.000000 ( 0.000270 0.000000)
64: 1O 2dz2 0.003806 0.000000 ( 0.000627 0.000000)
65: 1O 2dxz 0.001031 0.000000 ( 0.000576 0.000000)
66: 1O 2dyz 0.000000 0.000000 ( 0.000000 0.000000)
67: 1O 2dx2y2 -0.000139 0.000000 ( 0.000279 0.000000)
68: 1O 2dxy 0.014211 -0.000000 ( 0.002219 0.000000)
69: 1O 1f0 0.000134 0.000000 ( 0.000062 0.000000)
70: 1O 1f+1 0.000279 0.000000 ( 0.000049 0.000000)
71: 1O 1f-1 0.000536 -0.000000 ( 0.000076 0.000000)
72: 1O 1f+2 0.000016 0.000000 ( 0.000006 0.000000)
73: 1O 1f-2 0.000000 0.000000 ( 0.000000 0.000000)
74: 1O 1f+3 0.000541 0.000000 ( 0.000062 0.000000)
75: 1O 1f-3 -0.000003 -0.000000 ( 0.000000 0.000000)
76: 2H 1s 0.227434 0.000001 ( 0.062747 0.000000)
77: 2H 2s 0.296926 0.000003 ( 0.087682 0.000002)
78: 2H 3s 0.024012 0.000001 ( 0.003110 0.000000)
79: 2H 1pz 0.013047 0.000000 ( 0.000926 0.000000)
80: 2H 1px 0.011978 0.000000 ( 0.000713 0.000000)
81: 2H 1py 0.015512 0.000000 ( 0.000987 0.000000)
82: 3H 1s 0.227463 0.000001 ( 0.062754 0.000000)
83: 3H 2s 0.296949 0.000003 ( 0.087703 0.000002)
84: 3H 3s 0.024015 0.000001 ( 0.003112 0.000000)
85: 3H 1pz 0.013050 0.000000 ( 0.000926 0.000000)
86: 3H 1px 0.011968 0.000000 ( 0.000712 0.000000)
87: 3H 1py 0.015523 0.000000 ( 0.000988 0.000000)
Sum of orbital charges : 35.0000000
Sum of orbital spin densities: 2.0000000
---------------------------------------------------
MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES
---------------------------------------------------
CHARGE
0 Cos : 6.006986 s : 6.006986
pz : 4.000109 p : 12.003502
px : 4.003379
py : 4.000014
dz2 : 1.400996 d : 7.004802
dxz : 1.400702
dyz : 1.400000
dx2y2 : 1.403029
dxy : 1.400075
f0 : 0.000000 f : 0.000001
f+1 : 0.000000
f-1 : 0.000000
f+2 : 0.000000
f-2 : 0.000000
f+3 : 0.000000
f-3 : 0.000000
1 O s : 3.808172 s : 3.808172
pz : 1.971796 p : 4.975964
px : 1.655680
py : 1.348487
dz2 : 0.004252 d : 0.021196
dxz : 0.001146
dyz : 0.000000
dx2y2 : -0.000106
dxy : 0.015904
f0 : 0.000134 f : 0.001502
f+1 : 0.000279
f-1 : 0.000536
f+2 : 0.000016
f-2 : 0.000000
f+3 : 0.000541
f-3 : -0.000003
2 H s : 0.548372 s : 0.548372
pz : 0.013047 p : 0.040536
px : 0.011978
py : 0.015512
3 H s : 0.548427 s : 0.548427
pz : 0.013050 p : 0.040541
px : 0.011968
py : 0.015523
SPIN
0 Cos : 0.000003 s : 0.000003
pz : 0.000002 p : 0.000009
px : 0.000006
py : 0.000002
dz2 : 0.399983 d : 1.999921
dxz : 0.399991
dyz : 0.400000
dx2y2 : 0.399950
dxy : 0.399997
f0 : 0.000000 f : 0.000000
f+1 : 0.000000
f-1 : 0.000000
f+2 : 0.000000
f-2 : 0.000000
f+3 : 0.000000
f-3 : 0.000000
1 O s : 0.000006 s : 0.000006
pz : 0.000007 p : 0.000049
px : 0.000042
py : 0.000000
dz2 : 0.000000 d : 0.000000
dxz : 0.000000
dyz : 0.000000
dx2y2 : 0.000000
dxy : -0.000000
f0 : 0.000000 f : 0.000000
f+1 : 0.000000
f-1 : -0.000000
f+2 : 0.000000
f-2 : 0.000000
f+3 : 0.000000
f-3 : -0.000000
2 H s : 0.000005 s : 0.000005
pz : 0.000000 p : 0.000000
px : 0.000000
py : 0.000000
3 H s : 0.000005 s : 0.000005
pz : 0.000000 p : 0.000000
px : 0.000000
py : 0.000000
------------------------
MULLIKEN OVERLAP CHARGES
------------------------
B( 1-O , 2-H ) : 0.6189 B( 1-O , 3-H ) : 0.6189
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
-----------------------------------------
LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES
-----------------------------------------
0 Co: 1.979908 1.999924
1 O : -0.393650 0.000070
2 H : 0.206907 0.000003
3 H : 0.206835 0.000003
------------------------------------------
LOEWDIN ORBITAL CHARGES AND SPIN DENSITIES
------------------------------------------
0: 0Co 1s 1.996964 0.000000
1: 0Co 2s 1.997653 0.000000
2: 0Co 3s 1.055031 0.000000
3: 0Co 4s 0.853866 0.000000
4: 0Co 5s 0.088750 0.000002
5: 0Co 6s 0.015737 0.000001
6: 0Co 1pz 1.978762 0.000000
7: 0Co 1px 1.978770 0.000000
8: 0Co 1py 1.978761 0.000000
9: 0Co 2pz 1.420390 0.000001
10: 0Co 2px 1.420645 0.000001
11: 0Co 2py 1.420373 0.000001
12: 0Co 3pz 0.578407 0.000000
13: 0Co 3px 0.578208 0.000000
14: 0Co 3py 0.578421 0.000000
15: 0Co 1dz2 0.721268 0.206073
16: 0Co 1dxz 0.721510 0.206143
17: 0Co 1dyz 0.721103 0.206029
18: 0Co 1dx2y2 0.721558 0.206148
19: 0Co 1dxy 0.721463 0.206132
20: 0Co 2dz2 0.521501 0.148997
21: 0Co 2dxz 0.521482 0.148993
22: 0Co 2dyz 0.521470 0.148991
23: 0Co 2dx2y2 0.521569 0.149008
24: 0Co 2dxy 0.521483 0.148995
25: 0Co 3dz2 0.149120 0.042601
26: 0Co 3dxz 0.148927 0.042549
27: 0Co 3dyz 0.149291 0.042655
28: 0Co 3dx2y2 0.148819 0.042507
29: 0Co 3dxy 0.148955 0.042559
30: 0Co 4pz 0.022544 0.000001
31: 0Co 4px 0.025544 0.000004
32: 0Co 4py 0.022456 0.000001
33: 0Co 4dz2 0.010038 0.002311
34: 0Co 4dxz 0.008988 0.002304
35: 0Co 4dyz 0.008136 0.002325
36: 0Co 4dx2y2 0.013923 0.002280
37: 0Co 4dxy 0.008206 0.002312
38: 0Co 1f0 0.000000 0.000000
39: 0Co 1f+1 0.000000 0.000000
40: 0Co 1f-1 0.000000 0.000000
41: 0Co 1f+2 0.000000 0.000000
42: 0Co 1f-2 0.000000 0.000000
43: 0Co 1f+3 0.000000 0.000000
44: 0Co 1f-3 0.000000 0.000000
45: 1O 1s 0.872463 0.000000
46: 1O 2s 1.086602 0.000000
47: 1O 3s 0.538821 0.000002
48: 1O 4s 0.633403 0.000003
49: 1O 5s 0.351152 0.000003
50: 1O 1pz 0.701208 0.000003
51: 1O 1px 0.558757 0.000018
52: 1O 1py 0.458293 0.000000
53: 1O 2pz 0.778523 0.000003
54: 1O 2px 0.678666 0.000023
55: 1O 2py 0.563430 0.000000
56: 1O 3pz 0.441290 0.000003
57: 1O 3px 0.409110 0.000013
58: 1O 3py 0.294486 0.000000
59: 1O 1dz2 0.000341 0.000000
60: 1O 1dxz 0.000148 0.000000
61: 1O 1dyz 0.000000 0.000000
62: 1O 1dx2y2 0.000019 0.000000
63: 1O 1dxy 0.001423 0.000000
64: 1O 2dz2 0.004452 0.000000
65: 1O 2dxz 0.000168 0.000000
66: 1O 2dyz 0.000000 0.000000
67: 1O 2dx2y2 0.000546 0.000000
68: 1O 2dxy 0.018576 0.000000
69: 1O 1f0 0.000003 0.000000
70: 1O 1f+1 0.000230 0.000000
71: 1O 1f-1 0.000616 0.000000
72: 1O 1f+2 0.000000 0.000000
73: 1O 1f-2 0.000000 0.000000
74: 1O 1f+3 0.000812 0.000000
75: 1O 1f-3 0.000113 0.000000
76: 2H 1s 0.230637 0.000001
77: 2H 2s 0.315569 0.000001
78: 2H 3s 0.098309 0.000000
79: 2H 1pz 0.038819 0.000000
80: 2H 1px 0.049616 0.000000
81: 2H 1py 0.060144 0.000000
82: 3H 1s 0.230668 0.000001
83: 3H 2s 0.315582 0.000001
84: 3H 3s 0.098310 0.000000
85: 3H 1pz 0.038831 0.000000
86: 3H 1px 0.049566 0.000000
87: 3H 1py 0.060209 0.000000
--------------------------------------------------
LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES
--------------------------------------------------
CHARGE
0 Cos : 6.008001 s : 6.008001
pz : 4.000104 p : 12.003282
px : 4.003168
py : 4.000011
dz2 : 1.401927 d : 7.008808
dxz : 1.400906
dyz : 1.400000
dx2y2 : 1.405868
dxy : 1.400107
f0 : 0.000000 f : 0.000001
f+1 : 0.000000
f-1 : 0.000000
f+2 : 0.000000
f-2 : 0.000000
f+3 : 0.000000
f-3 : 0.000000
1 O s : 3.482441 s : 3.482441
pz : 1.921021 p : 4.883763
px : 1.646532
py : 1.316209
dz2 : 0.004793 d : 0.025673
dxz : 0.000315
dyz : 0.000000
dx2y2 : 0.000565
dxy : 0.019999
f0 : 0.000003 f : 0.001773
f+1 : 0.000230
f-1 : 0.000616
f+2 : 0.000000
f-2 : 0.000000
f+3 : 0.000812
f-3 : 0.000113
2 H s : 0.644514 s : 0.644514
pz : 0.038819 p : 0.148579
px : 0.049616
py : 0.060144
3 H s : 0.644560 s : 0.644560
pz : 0.038831 p : 0.148605
px : 0.049566
py : 0.060209
SPIN
0 Cos : 0.000003 s : 0.000003
pz : 0.000002 p : 0.000009
px : 0.000005
py : 0.000002
dz2 : 0.399981 d : 1.999912
dxz : 0.399990
dyz : 0.400000
dx2y2 : 0.399943
dxy : 0.399998
f0 : 0.000000 f : 0.000000
f+1 : 0.000000
f-1 : 0.000000
f+2 : 0.000000
f-2 : 0.000000
f+3 : 0.000000
f-3 : 0.000000
1 O s : 0.000008 s : 0.000008
pz : 0.000008 p : 0.000062
px : 0.000054
py : 0.000000
dz2 : 0.000000 d : 0.000000
dxz : 0.000000
dyz : 0.000000
dx2y2 : 0.000000
dxy : 0.000000
f0 : 0.000000 f : 0.000000
f+1 : 0.000000
f-1 : 0.000000
f+2 : 0.000000
f-2 : 0.000000
f+3 : 0.000000
f-3 : 0.000000
2 H s : 0.000002 s : 0.000002
pz : 0.000000 p : 0.000001
px : 0.000000
py : 0.000000
3 H s : 0.000002 s : 0.000002
pz : 0.000000 p : 0.000001
px : 0.000000
py : 0.000000
---------------------------------
LOEWDIN BOND ORDERS (THRESH 0.050000)
---------------------------------
B( 1-O , 2-H ) : 1.0607 B( 1-O , 3-H ) : 1.0608
*****************************
* 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 Co 25.0153 27.0000 1.9847 4.2302 0.0304 4.1998
1 O 8.8068 8.0000 -0.8068 1.7054 1.7053 0.0001
2 H 0.5889 1.0000 0.4111 0.8448 0.8448 0.0000
3 H 0.5890 1.0000 0.4110 0.8449 0.8449 0.0000
Mayer bond orders larger than 0.100000
B( 1-O , 2-H ) : 0.8386 B( 1-O , 3-H ) : 0.8387
Environment variable NBOEXE for nbo6.exe or nbo5.exe not set! Skipping NBO-Analysis
------------------
MOLECULAR ORBITALS
------------------
0 1 2 3 4 5
-283.75514 -35.54607 -30.80155 -30.80155 -30.80144 -20.82099
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
-------- -------- -------- -------- -------- --------
0Co 1s 0.997703 0.317282 0.000000 0.000000 0.000048 -0.000000
0Co 2s 0.007194 -1.037778 -0.000000 -0.000000 -0.000155 -0.000001
0Co 3s -0.002382 -0.034240 0.000000 0.000000 0.000008 -0.000002
0Co 4s 0.001533 0.008455 -0.000000 -0.000000 -0.000020 0.000005
0Co 5s -0.000439 -0.001908 0.000000 -0.000000 0.000059 -0.000008
0Co 6s 0.000206 0.000867 0.000000 0.000000 -0.000072 0.000002
0Co 1pz -0.000000 0.000000 -0.000908 -0.991371 -0.000087 0.000000
0Co 1px -0.000001 0.000145 0.000139 0.000086 -0.991369 -0.000000
0Co 1py -0.000000 0.000000 -0.991371 0.000908 -0.000139 -0.000000
0Co 2pz -0.000000 0.000000 -0.000021 -0.023011 -0.000002 -0.000000
0Co 2px 0.000001 0.000017 0.000003 0.000002 -0.023020 0.000001
0Co 2py 0.000000 0.000000 -0.023011 0.000021 -0.000003 -0.000000
0Co 3pz -0.000000 -0.000000 0.000004 0.003932 0.000000 0.000000
0Co 3px -0.000002 -0.000013 -0.000001 -0.000000 0.003952 -0.000001
0Co 3py 0.000000 0.000000 0.003932 -0.000004 0.000001 -0.000000
0Co 1dz2 0.000000 -0.000000 -0.000000 0.000000 -0.000012 0.000001
0Co 1dxz 0.000000 -0.000000 0.000000 0.000017 0.000000 0.000000
0Co 1dyz 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0Co 1dx2y2 -0.000001 0.000001 -0.000000 -0.000000 0.000021 -0.000002
0Co 1dxy 0.000000 0.000000 0.000017 -0.000000 0.000000 -0.000000
0Co 2dz2 -0.000001 -0.000004 0.000000 -0.000000 0.000012 -0.000003
0Co 2dxz 0.000000 0.000000 -0.000000 -0.000006 -0.000000 -0.000000
0Co 2dyz 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
0Co 2dx2y2 0.000002 0.000006 -0.000000 -0.000000 -0.000022 0.000008
0Co 2dxy 0.000000 -0.000000 -0.000006 0.000000 -0.000000 0.000000
0Co 3dz2 0.000003 0.000012 -0.000000 0.000000 -0.000024 0.000008
0Co 3dxz -0.000000 -0.000000 0.000000 0.000001 0.000000 0.000000
0Co 3dyz 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0Co 3dx2y2 -0.000005 -0.000018 0.000000 -0.000000 0.000041 -0.000020
0Co 3dxy -0.000000 0.000000 0.000002 -0.000000 -0.000000 -0.000000
0Co 4pz 0.000000 0.000000 -0.000001 -0.000867 -0.000000 -0.000000
0Co 4px 0.000003 0.000014 0.000000 0.000000 -0.000896 -0.000003
0Co 4py 0.000000 -0.000000 -0.000867 0.000001 -0.000000 0.000000
0Co 4dz2 -0.000005 -0.000020 0.000000 -0.000000 0.000035 -0.000008
0Co 4dxz 0.000000 0.000000 -0.000000 -0.000001 -0.000000 -0.000000
0Co 4dyz -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
0Co 4dx2y2 0.000008 0.000031 -0.000000 0.000000 -0.000061 0.000023
0Co 4dxy 0.000000 -0.000000 -0.000002 0.000000 0.000000 0.000000
0Co 1f0 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
0Co 1f+1 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
0Co 1f-1 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
0Co 1f+2 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
0Co 1f-2 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000
0Co 1f+3 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
0Co 1f-3 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
1O 1s -0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.435646
1O 2s 0.000001 0.000001 -0.000000 0.000000 -0.000004 -0.642409
1O 3s -0.000002 -0.000006 0.000000 -0.000001 0.000023 -0.021780
1O 4s 0.000004 0.000018 0.000000 0.000002 -0.000022 0.008591
1O 5s -0.000015 -0.000057 0.000001 0.000001 -0.000117 -0.003561
1O 1pz -0.000000 -0.000000 -0.000000 0.000004 0.000000 0.000002
1O 1px 0.000002 0.000008 -0.000000 -0.000000 -0.000033 -0.001444
1O 1py -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000001
1O 2pz 0.000000 0.000000 0.000000 -0.000013 -0.000000 -0.000002
1O 2px -0.000012 -0.000043 0.000001 0.000001 0.000116 0.001416
1O 2py 0.000000 0.000001 0.000019 -0.000000 -0.000000 -0.000001
1O 3pz -0.000000 -0.000000 -0.000000 0.000018 0.000000 0.000001
1O 3px 0.000017 0.000069 0.000000 0.000000 -0.000243 -0.000524
1O 3py -0.000000 0.000000 0.000041 -0.000000 -0.000000 0.000000
1O 1dz2 -0.000001 -0.000001 0.000000 0.000000 -0.000002 -0.000001
1O 1dxz -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
1O 1dyz 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1O 1dx2y2 0.000000 0.000000 -0.000000 -0.000000 -0.000002 -0.000003
1O 1dxy 0.000000 -0.000000 -0.000003 0.000000 0.000000 0.000000
1O 2dz2 0.000004 0.000010 -0.000001 -0.000001 0.000009 -0.000369
1O 2dxz 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000001
1O 2dyz -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000001
1O 2dx2y2 0.000001 0.000004 0.000000 0.000000 -0.000002 -0.000161
1O 2dxy -0.000000 0.000001 0.000022 -0.000000 -0.000000 0.000000
1O 1f0 -0.000000 -0.000000 0.000000 -0.000001 0.000000 0.000000
1O 1f+1 0.000000 0.000001 -0.000000 -0.000000 0.000003 -0.000034
1O 1f-1 0.000000 -0.000000 -0.000003 0.000000 0.000000 0.000000
1O 1f+2 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
1O 1f-2 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
1O 1f+3 -0.000001 -0.000003 0.000000 0.000000 0.000002 0.000050
1O 1f-3 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
2H 1s -0.000001 -0.000003 0.000001 -0.000000 -0.000004 -0.000388
2H 2s 0.000011 0.000036 -0.000051 -0.000001 0.000048 -0.000594
2H 3s -0.000011 -0.000042 0.000010 0.000000 0.000074 0.000688
2H 1pz -0.000000 -0.000000 0.000000 -0.000002 0.000000 0.000000
2H 1px -0.000003 -0.000010 0.000011 0.000000 0.000019 0.000199
2H 1py -0.000002 -0.000007 0.000011 0.000001 -0.000012 0.000345
3H 1s -0.000001 -0.000002 -0.000001 -0.000000 -0.000004 -0.000388
3H 2s 0.000011 0.000037 0.000049 -0.000002 0.000047 -0.000594
3H 3s -0.000011 -0.000042 -0.000010 0.000000 0.000074 0.000688
3H 1pz 0.000000 -0.000000 0.000000 -0.000002 0.000000 -0.000001
3H 1px -0.000003 -0.000010 -0.000011 0.000000 0.000020 0.000199
3H 1py 0.000002 0.000007 0.000010 -0.000001 0.000012 -0.000345
6 7 8 9 10 11
-5.19710 -3.68656 -3.68653 -3.68614 -1.58157 -0.95384
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
-------- -------- -------- -------- -------- --------
0Co 1s -0.116959 -0.000000 -0.000000 0.000161 0.000029 0.000000
0Co 2s 0.460888 0.000000 0.000000 -0.000529 -0.000121 -0.000000
0Co 3s -0.629362 -0.000000 -0.000000 0.001106 0.000166 0.000000
0Co 4s -0.479049 0.000000 -0.000000 0.000277 0.000416 0.000001
0Co 5s -0.012871 -0.000000 0.000000 -0.000405 -0.000489 -0.000002
0Co 6s 0.004137 0.000000 0.000000 0.000145 -0.001133 -0.000002
0Co 1pz -0.000000 0.000365 0.378525 -0.000030 -0.000000 0.000000
0Co 1px -0.000381 -0.000060 -0.000030 -0.378563 -0.000098 -0.000000
0Co 1py -0.000000 0.378523 -0.000365 -0.000060 0.000000 0.000073
0Co 2pz 0.000000 -0.000841 -0.872340 0.000070 0.000000 -0.000000
0Co 2px 0.000825 0.000137 0.000070 0.872472 0.000215 0.000001
0Co 2py 0.000000 -0.872331 0.000841 0.000137 -0.000000 -0.000173
0Co 3pz 0.000000 -0.000254 -0.263081 0.000021 -0.000000 -0.000000
0Co 3px 0.000418 0.000041 0.000021 0.262954 0.000386 0.000000
0Co 3py 0.000000 -0.263090 0.000254 0.000041 0.000000 -0.000248
0Co 1dz2 -0.000014 -0.000000 0.000000 0.000192 0.000059 -0.000000
0Co 1dxz 0.000000 0.000000 0.000324 -0.000000 -0.000000 0.000000
0Co 1dyz -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0Co 1dx2y2 0.000028 -0.000000 -0.000000 -0.000333 -0.000103 0.000001
0Co 1dxy 0.000000 0.000323 -0.000000 -0.000000 0.000000 0.000202
0Co 2dz2 -0.000047 -0.000000 0.000000 0.000219 0.000041 -0.000000
0Co 2dxz 0.000000 0.000000 0.000352 -0.000000 0.000000 0.000000
0Co 2dyz -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0Co 2dx2y2 0.000091 -0.000000 -0.000000 -0.000383 -0.000080 0.000001
0Co 2dxy -0.000000 0.000348 -0.000000 -0.000000 -0.000000 0.000215
0Co 3dz2 0.000024 0.000000 0.000000 0.000098 0.000023 0.000000
0Co 3dxz 0.000000 0.000000 0.000146 -0.000000 -0.000000 -0.000000
0Co 3dyz -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000
0Co 3dx2y2 -0.000043 -0.000000 -0.000000 -0.000170 -0.000010 -0.000001
0Co 3dxy 0.000000 0.000147 -0.000000 0.000000 0.000000 -0.000170
0Co 4pz 0.000000 -0.000002 -0.002214 0.000000 0.000000 0.000001
0Co 4px 0.000055 0.000000 0.000000 0.002146 -0.001574 -0.000003
0Co 4py -0.000000 -0.002220 0.000002 0.000000 -0.000000 0.001190
0Co 4dz2 -0.000058 -0.000000 -0.000000 -0.000016 0.000508 0.000000
0Co 4dxz -0.000000 -0.000000 -0.000026 0.000000 0.000001 0.000002
0Co 4dyz 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
0Co 4dx2y2 0.000106 0.000000 0.000000 0.000024 -0.000958 0.000000
0Co 4dxy -0.000000 -0.000033 0.000000 -0.000000 -0.000000 0.001752
0Co 1f0 -0.000000 -0.000000 -0.000021 0.000000 0.000000 -0.000000
0Co 1f+1 -0.000003 0.000000 0.000000 0.000027 0.000003 0.000000
0Co 1f-1 -0.000000 -0.000007 0.000000 0.000000 -0.000000 -0.000001
0Co 1f+2 0.000000 0.000000 0.000032 -0.000000 -0.000000 -0.000000
0Co 1f-2 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
0Co 1f+3 -0.000005 0.000000 0.000000 0.000039 0.000004 0.000000
0Co 1f-3 -0.000000 -0.000039 0.000000 0.000000 0.000000 -0.000005
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1O 2s 0.000001 -0.000000 0.000000 0.000001 0.234788 -0.000011
1O 3s 0.000010 0.000000 -0.000002 -0.000066 -0.330371 0.000016
1O 4s -0.000006 -0.000001 0.000006 0.000234 -0.476329 0.000032
1O 5s -0.000248 -0.000002 0.000003 -0.000250 -0.172363 0.000031
1O 1pz -0.000000 -0.000000 -0.000001 -0.000000 0.000067 0.000350
1O 1px 0.000016 0.000000 -0.000000 -0.000028 -0.047375 0.000166
1O 1py -0.000000 0.000001 0.000000 -0.000001 0.000035 0.367009
1O 2pz 0.000000 0.000000 -0.000005 0.000000 0.000076 0.000317
1O 2px -0.000118 -0.000001 0.000003 0.000030 -0.051191 0.000153
1O 2py 0.000003 -0.000004 -0.000001 0.000005 0.000034 0.331817
1O 3pz -0.000000 -0.000000 0.000009 -0.000000 0.000010 0.000147
1O 3px 0.000145 -0.000001 0.000002 -0.000056 0.002233 0.000081
1O 3py 0.000001 0.000035 -0.000000 0.000002 0.000006 0.154089
1O 1dz2 -0.000007 -0.000001 0.000000 -0.000003 0.003196 0.000001
1O 1dxz -0.000000 -0.000000 -0.000000 -0.000000 0.000006 0.000011
1O 1dyz 0.000000 0.000000 -0.000000 -0.000000 -0.000007 -0.000016
1O 1dx2y2 -0.000002 -0.000000 0.000000 0.000003 0.001462 0.000012
1O 1dxy -0.000000 -0.000001 0.000000 -0.000000 -0.000000 0.011615
1O 2dz2 0.000055 0.000002 -0.000001 0.000003 0.011116 0.000001
1O 2dxz 0.000001 0.000000 0.000002 0.000000 0.000019 0.000032
1O 2dyz -0.000000 -0.000000 0.000000 0.000000 -0.000022 -0.000052
1O 2dx2y2 0.000019 0.000001 -0.000001 -0.000014 0.003201 0.000035
1O 2dxy 0.000002 0.000008 -0.000000 0.000003 -0.000003 0.033306
1O 1f0 -0.000000 -0.000000 -0.000000 -0.000000 -0.000009 -0.000014
1O 1f+1 0.000005 0.000000 -0.000000 -0.000001 0.002639 -0.000003
1O 1f-1 -0.000000 -0.000001 0.000000 -0.000000 -0.000002 -0.006153
1O 1f+2 -0.000000 -0.000000 -0.000000 -0.000000 -0.000002 -0.000010
1O 1f-2 -0.000000 -0.000000 0.000000 0.000000 -0.000010 -0.000012
1O 1f+3 -0.000010 -0.000000 0.000000 0.000003 -0.004949 0.000000
1O 1f-3 -0.000000 0.000000 0.000000 -0.000000 0.000007 0.000107
2H 1s -0.000016 0.000002 0.000000 -0.000003 -0.079394 0.134918
2H 2s 0.000219 -0.000019 -0.000005 -0.000022 -0.061662 0.165388
2H 3s -0.000191 -0.000007 0.000001 0.000075 -0.003069 0.035124
2H 1pz -0.000000 -0.000000 -0.000002 -0.000000 0.000003 0.000011
2H 1px -0.000029 0.000003 0.000001 0.000015 0.008105 -0.016314
2H 1py -0.000041 0.000001 0.000002 0.000014 0.013443 -0.009192
3H 1s -0.000016 -0.000001 0.000000 -0.000003 -0.079410 -0.134927
3H 2s 0.000226 0.000022 -0.000006 -0.000008 -0.061667 -0.165407
3H 3s -0.000194 0.000007 0.000001 0.000071 -0.003069 -0.035135
3H 1pz -0.000000 -0.000000 -0.000002 -0.000000 -0.000023 -0.000028
3H 1px -0.000031 -0.000004 0.000001 0.000012 0.008092 0.016306
3H 1py 0.000043 0.000003 -0.000002 -0.000010 -0.013453 -0.009208
12 13 14 15 16 17
-0.83104 -0.76078 -1.05006 -1.05053 -1.05033 -1.05002
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-------- -------- -------- -------- -------- --------
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0Co 2s 0.003545 0.000009 -0.000000 0.000000 0.000136 -0.000000
0Co 3s -0.006917 -0.000019 0.000000 -0.000000 -0.000444 0.000000
0Co 4s -0.011029 -0.000030 0.000000 -0.000000 -0.000204 0.000000
0Co 5s 0.021417 0.000068 -0.000001 0.000000 0.000834 -0.000000
0Co 6s 0.025024 0.000048 0.000000 -0.000000 0.000623 0.000000
0Co 1pz 0.000000 -0.000368 0.000000 -0.000000 -0.000000 -0.000555
0Co 1px 0.002004 0.000004 -0.000000 0.000000 0.000379 -0.000000
0Co 1py 0.000000 0.000000 -0.000545 -0.000000 0.000000 0.000000
0Co 2pz -0.000000 0.000917 -0.000000 0.000000 0.000000 0.001591
0Co 2px -0.005074 -0.000010 0.000000 -0.000000 -0.001082 0.000000
0Co 2py -0.000000 -0.000001 0.001562 0.000000 -0.000000 -0.000000
0Co 3pz -0.000001 0.001017 -0.000000 -0.000000 -0.000000 -0.000331
0Co 3px -0.004850 -0.000008 -0.000000 0.000000 0.000139 -0.000000
0Co 3py -0.000000 -0.000001 -0.000332 -0.000000 0.000000 -0.000000
0Co 1dz2 -0.002183 -0.000004 -0.000000 -0.000000 0.624030 0.000000
0Co 1dxz 0.000003 -0.001568 -0.000000 0.000000 0.000000 0.624144
0Co 1dyz 0.000000 -0.000001 0.000000 0.623949 -0.000000 0.000000
0Co 1dx2y2 0.003788 0.000009 0.000000 0.000000 -0.000223 0.000000
0Co 1dxy -0.000000 0.000001 0.624127 0.000000 -0.000000 -0.000000
0Co 2dz2 -0.001534 -0.000003 -0.000000 -0.000000 0.418687 -0.000000
0Co 2dxz 0.000002 -0.001590 -0.000000 0.000000 0.000000 0.418760
0Co 2dyz 0.000000 -0.000001 0.000000 0.418678 0.000000 0.000000
0Co 2dx2y2 0.002669 0.000006 0.000000 0.000000 -0.000068 0.000000
0Co 2dxy -0.000000 0.000001 0.418743 0.000000 -0.000000 -0.000000
0Co 3dz2 -0.001056 -0.000003 0.000000 -0.000000 0.199284 -0.000000
0Co 3dxz 0.000001 0.001090 0.000000 -0.000000 -0.000000 0.198962
0Co 3dyz 0.000000 -0.000001 -0.000000 0.199342 0.000000 -0.000000
0Co 3dx2y2 0.001793 0.000006 -0.000000 0.000000 0.000040 -0.000000
0Co 3dxy -0.000000 -0.000001 0.199027 -0.000000 0.000000 0.000000
0Co 4pz 0.000003 -0.005769 0.000000 -0.000000 -0.000001 -0.001888
0Co 4px 0.028816 0.000054 -0.000001 0.000000 0.001682 -0.000000
0Co 4py 0.000001 0.000005 -0.001811 -0.000000 0.000000 0.000000
0Co 4dz2 -0.007611 -0.000011 -0.000000 0.000000 -0.000989 -0.000000
0Co 4dxz 0.000003 -0.009057 0.000000 -0.000000 -0.000000 -0.000891
0Co 4dyz -0.000000 0.000000 -0.000000 -0.000644 0.000000 -0.000000
0Co 4dx2y2 0.013279 0.000019 0.000000 -0.000000 0.000657 0.000000
0Co 4dxy 0.000002 0.000009 -0.000886 -0.000000 -0.000000 -0.000000
0Co 1f0 0.000000 0.000006 -0.000000 0.000000 -0.000000 0.000197
0Co 1f+1 -0.000027 -0.000000 0.000000 0.000000 -0.000272 -0.000000
0Co 1f-1 -0.000000 -0.000000 0.000079 -0.000000 -0.000000 0.000000
0Co 1f+2 -0.000000 -0.000008 0.000000 0.000000 -0.000000 -0.000255
0Co 1f-2 0.000000 0.000000 -0.000000 -0.000241 0.000000 -0.000000
0Co 1f+3 -0.000035 -0.000000 -0.000000 0.000000 -0.000010 0.000000
0Co 1f-3 0.000000 -0.000000 0.000311 0.000000 -0.000000 -0.000000
1O 1s -0.026046 0.000007 -0.000000 -0.000000 -0.000212 0.000000
1O 2s -0.064427 0.000016 0.000000 -0.000000 -0.000502 0.000001
1O 3s 0.105696 -0.000022 -0.000001 0.000001 0.000573 -0.000002
1O 4s 0.134088 -0.000072 0.000003 -0.000003 0.001800 0.000002
1O 5s 0.169771 0.000059 0.000005 -0.000002 0.001155 -0.000002
1O 1pz 0.000519 -0.464248 0.000001 -0.000001 -0.000002 -0.001971
1O 1px -0.406461 -0.000581 -0.000000 0.000000 -0.002484 -0.000000
1O 1py 0.000190 0.000445 -0.000319 -0.000000 0.000001 0.000002
1O 2pz 0.000457 -0.416487 0.000002 -0.000001 -0.000002 -0.002068
1O 2px -0.359209 -0.000513 0.000002 -0.000002 -0.002766 0.000001
1O 2py 0.000163 0.000399 -0.000113 0.000000 0.000002 0.000002
1O 3pz 0.000305 -0.315038 0.000002 -0.000001 -0.000002 -0.000847
1O 3px -0.256793 -0.000402 0.000002 -0.000001 -0.000099 -0.000000
1O 3py 0.000096 0.000302 0.001159 -0.000000 0.000002 0.000002
1O 1dz2 0.005037 0.000009 0.000000 -0.000000 0.000031 -0.000000
1O 1dxz 0.000013 -0.003701 -0.000000 0.000000 0.000000 -0.000013
1O 1dyz -0.000007 0.000002 0.000000 -0.000000 -0.000000 0.000000
1O 1dx2y2 -0.001210 -0.000004 0.000000 -0.000000 0.000002 -0.000000
1O 1dxy 0.000002 0.000004 -0.000049 -0.000000 -0.000000 -0.000000
1O 2dz2 0.013767 0.000046 -0.000002 0.000002 0.000072 0.000000
1O 2dxz 0.000059 -0.016965 0.000001 -0.000000 -0.000000 -0.000101
1O 2dyz -0.000012 0.000013 -0.000001 0.000004 0.000000 0.000000
1O 2dx2y2 -0.011367 -0.000022 -0.000001 0.000000 -0.000132 -0.000000
1O 2dxy 0.000012 0.000017 0.000318 0.000000 0.000001 0.000000
1O 1f0 -0.000013 0.005587 -0.000000 0.000000 0.000000 0.000017
1O 1f+1 0.004205 0.000013 -0.000000 0.000000 0.000014 -0.000000
1O 1f-1 -0.000002 -0.000016 -0.000028 -0.000000 -0.000000 -0.000000
1O 1f+2 0.000004 0.001783 -0.000000 0.000000 0.000000 0.000008
1O 1f-2 -0.000009 -0.000002 -0.000000 -0.000000 -0.000000 -0.000000
1O 1f+3 -0.002586 -0.000002 0.000000 -0.000000 -0.000016 0.000000
1O 1f-3 0.000004 0.000002 -0.000005 -0.000000 -0.000000 0.000000
2H 1s -0.082862 0.000006 -0.000084 0.000000 -0.000490 0.000001
2H 2s -0.112611 -0.000023 -0.001269 0.000003 -0.000999 -0.000002
2H 3s -0.017630 0.000017 0.000082 -0.000000 -0.000485 0.000001
2H 1pz 0.000023 -0.021517 0.000000 -0.000001 0.000000 -0.000133
2H 1px -0.004935 -0.000025 0.000195 -0.000001 -0.000096 0.000000
2H 1py 0.015100 0.000023 0.000159 -0.000001 0.000164 0.000001
3H 1s -0.082856 0.000006 0.000083 0.000000 -0.000490 0.000001
3H 2s -0.112626 -0.000020 0.001260 0.000004 -0.000994 0.000000
3H 3s -0.017639 0.000017 -0.000082 -0.000000 -0.000486 0.000001
3H 1pz -0.000006 -0.021519 0.000000 0.000001 -0.000000 -0.000133
3H 1px -0.004949 -0.000026 -0.000193 -0.000001 -0.000097 0.000000
3H 1py -0.015095 0.000019 0.000157 0.000001 -0.000163 -0.000000
18 19 20 21 22 23
-1.05000 -0.53759 -0.34250 -0.34205 -0.33883 -0.18792
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-------- -------- -------- -------- -------- --------
0Co 1s 0.000100 0.028980 0.000000 -0.000000 -0.001714 0.020468
0Co 2s -0.000270 -0.100796 -0.000001 0.000000 0.006254 -0.079141
0Co 3s 0.000867 0.211615 0.000001 -0.000001 -0.012110 0.137822
0Co 4s 0.000424 0.317999 0.000005 0.000000 -0.023379 0.343848
0Co 5s -0.001767 -0.884969 -0.000023 -0.000003 0.102366 -1.895539
0Co 6s -0.001040 -0.277952 0.000022 0.000007 -0.064243 1.844081
0Co 1pz 0.000000 0.000001 0.000083 0.086614 0.000016 0.000000
0Co 1px -0.000665 0.003214 -0.000029 -0.000016 0.085725 0.001953
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0Co 2pz -0.000000 -0.000002 -0.000231 -0.240928 -0.000044 -0.000001
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0Co 3pz -0.000000 -0.000001 -0.000089 -0.092548 -0.000017 0.000000
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0Co 3py 0.000000 -0.000001 -0.092675 0.000089 -0.000031 0.000000
0Co 1dz2 -0.000051 0.001086 0.000001 0.000002 -0.004283 -0.007039
0Co 1dxz 0.000000 -0.000000 0.000004 0.004533 0.000002 0.000004
0Co 1dyz 0.000000 0.000000 0.000001 0.000001 -0.000000 -0.000003
0Co 1dx2y2 0.624171 -0.002202 -0.000003 -0.000001 0.007707 0.015257
0Co 1dxy -0.000000 -0.000001 0.004266 -0.000004 0.000003 0.000006
0Co 2dz2 0.000047 0.000857 -0.000000 0.000001 -0.001676 -0.003106
0Co 2dxz 0.000000 -0.000000 0.000003 0.003265 0.000001 0.000002
0Co 2dyz -0.000000 0.000000 0.000001 0.000001 -0.000000 -0.000001
0Co 2dx2y2 0.418693 -0.001678 -0.000002 -0.000001 0.003055 0.006674
0Co 2dxy 0.000000 -0.000000 0.003076 -0.000003 0.000002 0.000002
0Co 3dz2 0.000095 -0.000107 0.000002 0.000001 -0.005213 -0.007023
0Co 3dxz -0.000000 -0.000000 -0.000000 -0.000429 0.000000 0.000004
0Co 3dyz -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000003
0Co 3dx2y2 0.199234 0.000001 -0.000004 -0.000001 0.009251 0.015475
0Co 3dxy -0.000000 -0.000000 -0.000460 0.000000 -0.000000 0.000006
0Co 4pz 0.000000 0.000009 0.001006 1.046733 0.000190 0.000004
0Co 4px -0.002965 0.040271 -0.000349 -0.000188 1.032280 0.014755
0Co 4py 0.000000 0.000010 1.046547 -0.001006 0.000356 0.000004
0Co 4dz2 0.000656 -0.003236 -0.000008 -0.000013 0.034728 0.064283
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0Co 4dyz -0.000000 -0.000001 -0.000007 -0.000006 0.000002 0.000027
0Co 4dx2y2 -0.001727 0.007104 0.000027 0.000009 -0.062283 -0.139698
0Co 4dxy 0.000000 0.000003 -0.021230 0.000022 -0.000018 -0.000055
0Co 1f0 0.000000 0.000000 0.000000 0.000013 0.000000 0.000000
0Co 1f+1 0.000089 -0.000010 -0.000000 -0.000000 0.000010 0.000001
0Co 1f-1 -0.000000 -0.000000 0.000005 -0.000000 0.000000 0.000000
0Co 1f+2 -0.000000 -0.000000 -0.000000 -0.000020 -0.000000 -0.000000
0Co 1f-2 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
0Co 1f+3 0.000311 -0.000014 -0.000000 -0.000000 0.000015 0.000001
0Co 1f-3 0.000000 -0.000000 0.000023 -0.000000 0.000000 0.000000
1O 1s 0.000369 -0.002619 -0.000002 -0.000001 0.004658 0.006276
1O 2s 0.000868 -0.006524 -0.000004 -0.000001 0.011088 0.016312
1O 3s -0.000957 0.010974 0.000008 0.000003 -0.012855 -0.035840
1O 4s -0.003252 0.012572 0.000002 0.000002 -0.039804 0.004992
1O 5s -0.001799 0.018440 0.000034 -0.000016 -0.066024 -0.156463
1O 1pz 0.000005 -0.000029 -0.000003 -0.005166 0.000022 0.000023
1O 1px 0.004308 -0.024428 -0.000006 -0.000006 0.023027 0.006934
1O 1py -0.000002 0.000008 -0.002529 0.000005 -0.000004 0.000007
1O 2pz 0.000004 -0.000028 0.000002 -0.009348 0.000015 0.000019
1O 2px 0.004773 -0.018615 -0.000015 -0.000017 0.047867 0.000446
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1O 3pz 0.000005 -0.000020 0.000019 0.006483 0.000064 0.000030
1O 3px 0.000222 -0.023884 0.000035 -0.000003 -0.076420 0.029556
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1O 1dz2 -0.000055 0.000307 -0.000000 -0.000000 -0.000573 -0.000218
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1O 2dyz -0.000000 -0.000000 -0.000008 -0.000000 -0.000002 0.000003
1O 2dx2y2 0.000233 -0.001613 0.000005 0.000001 0.003065 -0.000538
1O 2dxy -0.000002 0.000001 0.004736 0.000001 -0.000011 0.000004
1O 1f0 -0.000000 0.000000 -0.000001 -0.000029 -0.000000 0.000000
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1O 1f-1 0.000000 -0.000000 -0.000444 0.000000 0.000001 -0.000000
1O 1f+2 -0.000000 0.000001 -0.000001 0.000035 0.000000 -0.000000
1O 1f-2 0.000000 -0.000000 -0.000001 -0.000000 0.000000 0.000000
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1O 1f-3 0.000000 0.000000 -0.000123 0.000000 -0.000000 0.000000
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2H 2s 0.001746 -0.007958 -0.022606 0.000023 0.023161 0.000400
2H 3s 0.000748 0.001820 0.011045 -0.000014 0.059074 0.073697
2H 1pz 0.000000 -0.000002 -0.000001 -0.000821 -0.000001 0.000002
2H 1px 0.000161 -0.000295 0.002649 -0.000003 0.003741 0.000785
2H 1py -0.000287 0.000852 0.002461 -0.000003 -0.002956 0.003360
3H 1s 0.000847 -0.004588 0.000329 -0.000001 0.006210 0.006130
3H 2s 0.001736 -0.007951 0.022608 0.000023 0.023057 0.000408
3H 3s 0.000750 0.001829 -0.011110 -0.000014 0.059130 0.073789
3H 1pz 0.000001 -0.000003 0.000006 -0.000821 0.000005 -0.000005
3H 1px 0.000164 -0.000297 -0.002651 -0.000003 0.003756 0.000779
3H 1py 0.000285 -0.000851 0.002465 0.000004 0.002942 -0.003362
24 25 26 27 28 29
-0.14906 -0.14905 -0.14642 -0.14400 -0.13842 -0.07934
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------- -------- -------- -------- -------- --------
0Co 1s 0.000247 0.000001 0.000000 0.000000 0.001768 0.003808
0Co 2s -0.000990 -0.000003 -0.000001 -0.000001 -0.006600 -0.014978
0Co 3s 0.001596 0.000004 0.000001 0.000002 0.012339 0.025323
0Co 4s 0.004541 0.000012 0.000006 0.000006 0.027955 0.069429
0Co 5s -0.026173 -0.000070 -0.000040 -0.000035 -0.158093 -0.433257
0Co 6s 0.027512 0.000074 0.000053 0.000039 0.152287 0.482255
0Co 1pz 0.000000 0.000000 0.000002 0.002349 0.000001 -0.000001
0Co 1px 0.000302 0.000001 0.000002 0.000001 0.001761 0.012567
0Co 1py 0.000000 0.000000 0.001844 -0.000002 0.000002 -0.000002
0Co 2pz -0.000001 -0.000001 -0.000005 -0.006944 -0.000002 0.000002
0Co 2px -0.000884 -0.000002 -0.000006 -0.000002 -0.005402 -0.037534
0Co 2py -0.000001 -0.000000 -0.005440 0.000007 -0.000005 0.000006
0Co 3pz 0.000000 -0.000000 -0.000000 0.000001 -0.000000 0.000000
0Co 3px -0.000092 -0.000000 -0.000001 -0.000000 0.001467 0.001481
0Co 3py -0.000000 0.000000 -0.000038 0.000000 -0.000000 -0.000000
0Co 1dz2 -0.109387 -0.000498 0.000027 -0.000032 0.052516 0.029773
0Co 1dxz 0.000019 0.000024 -0.000118 -0.124255 -0.000039 0.000007
0Co 1dyz 0.000569 -0.124187 -0.000049 -0.000024 0.000010 -0.000005
0Co 1dx2y2 -0.058510 -0.000275 0.000087 0.000021 -0.101659 -0.045841
0Co 1dxy -0.000063 0.000048 -0.123035 0.000120 -0.000076 0.000016
0Co 2dz2 -0.056737 -0.000258 0.000013 -0.000017 0.028606 0.016388
0Co 2dxz 0.000010 0.000012 -0.000061 -0.064861 -0.000021 0.000004
0Co 2dyz 0.000295 -0.064247 -0.000025 -0.000012 0.000006 -0.000003
0Co 2dx2y2 -0.030197 -0.000142 0.000047 0.000011 -0.055317 -0.024790
0Co 2dxy -0.000032 0.000025 -0.063879 0.000062 -0.000040 0.000009
0Co 3dz2 -0.067311 -0.000307 0.000020 -0.000018 0.025677 0.011755
0Co 3dxz 0.000012 0.000015 -0.000072 -0.073486 -0.000022 0.000001
0Co 3dyz 0.000352 -0.076674 -0.000029 -0.000014 0.000005 -0.000000
0Co 3dx2y2 -0.036671 -0.000171 0.000046 0.000011 -0.050026 -0.019959
0Co 3dxy -0.000039 0.000030 -0.074536 0.000071 -0.000043 0.000004
0Co 4pz 0.000003 0.000002 0.000017 0.022527 0.000008 -0.000008
0Co 4px 0.003287 0.000009 0.000025 0.000008 0.012055 0.122268
0Co 4py 0.000002 0.000000 0.017660 -0.000022 0.000018 -0.000020
0Co 4dz2 0.914112 0.004164 -0.000235 0.000264 -0.425758 -0.248796
0Co 4dxz -0.000157 -0.000200 0.000988 1.034729 0.000322 -0.000055
0Co 4dyz -0.004760 1.038266 0.000407 0.000199 -0.000084 0.000042
0Co 4dx2y2 0.490749 0.002306 -0.000711 -0.000171 0.825295 0.387636
0Co 4dxy 0.000525 -0.000398 1.026753 -0.000996 0.000631 -0.000131
0Co 1f0 0.000000 -0.000000 -0.000000 -0.000013 -0.000000 -0.000000
0Co 1f+1 0.000016 0.000000 0.000000 0.000000 -0.000032 0.000078
0Co 1f-1 0.000000 0.000000 -0.000006 0.000000 0.000000 -0.000000
0Co 1f+2 -0.000000 -0.000000 0.000000 0.000016 0.000000 0.000000
0Co 1f-2 -0.000000 0.000017 0.000000 0.000000 -0.000000 -0.000000
0Co 1f+3 -0.000006 -0.000000 0.000000 0.000000 -0.000039 0.000093
0Co 1f-3 -0.000000 0.000000 -0.000024 0.000000 -0.000000 -0.000000
1O 1s -0.000980 -0.000003 -0.000011 -0.000005 0.017934 -0.023684
1O 2s -0.002601 -0.000007 -0.000029 -0.000012 0.045812 -0.062588
1O 3s 0.006295 0.000016 0.000065 0.000034 -0.091476 0.151939
1O 4s -0.005179 -0.000012 -0.000022 -0.000024 -0.025933 -0.121362
1O 5s 0.046543 0.000125 0.000351 0.000104 -0.435007 1.178912
1O 1pz -0.000002 0.000005 -0.000017 -0.022960 0.000068 -0.000153
1O 1px 0.002217 0.000006 0.000008 -0.000007 0.003731 0.135556
1O 1py -0.000014 0.000012 -0.017918 0.000022 0.000004 -0.000073
1O 2pz 0.000002 0.000007 0.000001 -0.033877 0.000038 -0.000105
1O 2px 0.000406 0.000002 0.000000 -0.000030 0.021955 0.074771
1O 2py 0.000000 -0.000002 0.001017 0.000033 -0.000007 -0.000025
1O 3pz -0.000023 -0.000003 0.000034 0.014952 0.000173 -0.000449
1O 3px 0.015335 0.000042 0.000095 -0.000005 -0.082101 0.413930
1O 3py -0.000009 0.000018 0.035613 -0.000014 0.000100 -0.000239
1O 1dz2 0.000102 0.000000 0.000000 -0.000000 -0.000853 0.000886
1O 1dxz 0.000000 0.000000 -0.000002 -0.000348 -0.000000 0.000000
1O 1dyz -0.000000 -0.000038 0.000003 0.000000 0.000001 -0.000003
1O 1dx2y2 0.000031 0.000000 -0.000003 -0.000001 0.000654 0.002119
1O 1dxy -0.000001 0.000001 -0.002485 0.000000 -0.000001 -0.000002
1O 2dz2 0.000209 0.000001 0.000004 0.000011 -0.006844 -0.000839
1O 2dxz -0.000000 0.000001 0.000010 -0.004665 -0.000006 -0.000010
1O 2dyz -0.000003 0.000759 -0.000020 0.000000 0.000011 -0.000009
1O 2dx2y2 0.000230 0.000001 0.000015 0.000003 0.000448 0.010928
1O 2dxy 0.000005 -0.000004 0.010775 0.000005 0.000009 0.000001
1O 1f0 0.000000 -0.000000 -0.000003 -0.000012 0.000000 0.000003
1O 1f+1 -0.000105 -0.000000 -0.000000 0.000001 -0.000304 -0.001080
1O 1f-1 -0.000000 0.000000 -0.001083 -0.000000 -0.000001 -0.000000
1O 1f+2 0.000000 -0.000000 -0.000001 0.000128 0.000000 -0.000002
1O 1f-2 0.000000 -0.000058 -0.000003 0.000000 0.000001 0.000002
1O 1f+3 0.000124 0.000001 -0.000001 -0.000001 0.000511 0.000508
1O 1f-3 -0.000000 0.000000 -0.000514 0.000000 -0.000001 -0.000001
2H 1s -0.001138 -0.000002 -0.003987 -0.000004 0.020892 -0.031904
2H 2s -0.005210 0.000017 -0.083690 0.000077 0.010706 -0.042631
2H 3s -0.030422 -0.000174 0.103341 -0.000152 0.346592 -0.956556
2H 1pz 0.000000 0.000086 -0.000003 -0.002915 0.000001 -0.000002
2H 1px -0.000138 -0.000003 0.006981 -0.000008 0.008215 -0.012048
2H 1py -0.000164 -0.000004 0.008219 -0.000010 0.008315 -0.020904
3H 1s -0.001134 -0.000004 0.003965 -0.000004 0.020877 -0.031905
3H 2s -0.005123 -0.000049 0.083689 0.000077 0.010737 -0.042574
3H 3s -0.030600 0.000012 -0.103891 -0.000151 0.346678 -0.956923
3H 1pz 0.000001 -0.000085 0.000019 -0.002914 -0.000015 0.000038
3H 1px -0.000145 0.000003 -0.006981 -0.000008 0.008199 -0.012039
3H 1py 0.000174 -0.000004 0.008243 0.000016 -0.008320 0.020932
30 31 32 33 34 35
-0.01886 0.26074 0.32374 0.34625 0.38705 0.51268
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------- -------- -------- -------- -------- --------
0Co 1s -0.000001 -0.000000 0.000131 -0.000000 0.001348 0.000001
0Co 2s 0.000004 -0.000001 0.001593 -0.000005 -0.004925 -0.000001
0Co 3s -0.000008 -0.000005 0.004503 -0.000009 0.009805 0.000011
0Co 4s -0.000017 0.000010 -0.018097 0.000050 0.025341 -0.000004
0Co 5s 0.000117 -0.000064 0.119168 -0.000336 -0.223157 -0.000027
0Co 6s -0.000137 0.000107 -0.181440 0.000501 0.300943 0.000027
0Co 1pz 0.000002 -0.000005 -0.000011 -0.003900 0.000001 0.000002
0Co 1px -0.000003 0.000013 -0.018088 0.000050 0.023251 -0.000005
0Co 1py 0.001788 -0.005217 -0.000002 0.000004 -0.000001 0.001960
0Co 2pz -0.000005 0.000016 0.000037 0.012896 -0.000003 -0.000006
0Co 2px 0.000009 -0.000041 0.059068 -0.000163 -0.077111 0.000016
0Co 2py -0.005428 0.016983 0.000008 -0.000012 0.000002 -0.006667
0Co 3pz 0.000001 -0.000009 -0.000023 -0.008353 0.000002 0.000005
0Co 3px 0.000000 0.000021 -0.033541 0.000099 0.050596 -0.000014
0Co 3py 0.000753 -0.009500 -0.000006 0.000008 -0.000002 0.005401
0Co 1dz2 -0.000005 0.000010 -0.017219 0.000051 0.035720 -0.000000
0Co 1dxz -0.000013 0.000043 0.000117 0.042743 -0.000005 -0.000062
0Co 1dyz 0.000006 0.000002 0.000002 -0.000000 0.000000 -0.000030
0Co 1dx2y2 0.000001 -0.000020 0.028429 -0.000088 -0.061894 0.000043
0Co 1dxy -0.013563 0.045018 0.000011 -0.000041 -0.000001 -0.064245
0Co 2dz2 -0.000003 0.000007 -0.014394 0.000045 0.037744 0.000002
0Co 2dxz -0.000009 0.000048 0.000134 0.050435 -0.000006 -0.000077
0Co 2dyz 0.000005 0.000002 0.000002 -0.000000 0.000000 -0.000037
0Co 2dx2y2 0.000001 -0.000016 0.022989 -0.000078 -0.065519 0.000049
0Co 2dxy -0.009763 0.049784 0.000011 -0.000049 -0.000001 -0.079394
0Co 3dz2 0.000001 -0.000011 0.030576 -0.000106 -0.105835 -0.000009
0Co 3dxz 0.000005 -0.000119 -0.000370 -0.143423 0.000018 0.000263
0Co 3dyz -0.000003 -0.000006 -0.000008 0.000002 -0.000001 0.000128
0Co 3dx2y2 0.000001 0.000031 -0.047223 0.000181 0.183922 -0.000166
0Co 3dxy 0.005336 -0.123747 -0.000027 0.000139 0.000007 0.271936
0Co 4pz 0.000016 -0.000028 -0.000058 -0.018535 0.000001 0.000006
0Co 4px -0.000033 0.000074 -0.101239 0.000263 0.111762 -0.000011
0Co 4py 0.016297 -0.028774 -0.000011 0.000018 -0.000003 0.005972
0Co 4dz2 0.000039 -0.000058 0.077263 -0.000190 -0.058472 0.000017
0Co 4dxz 0.000090 -0.000091 -0.000127 -0.030140 0.000002 -0.000099
0Co 4dyz -0.000043 -0.000001 0.000003 -0.000001 0.000002 -0.000050
0Co 4dx2y2 -0.000017 0.000103 -0.135142 0.000332 0.099991 0.000040
0Co 4dxy 0.094183 -0.094251 -0.000031 0.000029 -0.000008 -0.101796
0Co 1f0 0.000000 -0.000000 -0.000000 -0.000039 -0.000000 -0.000000
0Co 1f+1 -0.000000 -0.000000 -0.000185 0.000000 0.000177 -0.000000
0Co 1f-1 0.000010 -0.000021 -0.000000 0.000000 -0.000000 0.000003
0Co 1f+2 -0.000000 0.000000 0.000001 0.000050 0.000000 -0.000000
0Co 1f-2 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
0Co 1f+3 0.000000 -0.000000 -0.000244 0.000001 0.000225 -0.000000
0Co 1f-3 0.000038 -0.000083 -0.000000 0.000000 -0.000000 0.000015
1O 1s -0.000005 0.000001 0.033722 -0.000054 -0.001780 0.000015
1O 2s -0.000011 0.000001 0.074233 -0.000118 0.000157 0.000031
1O 3s 0.000010 0.000014 0.046465 -0.000098 -0.041779 0.000060
1O 4s 0.000075 -0.000069 -0.862397 0.001580 0.289252 -0.000745
1O 5s -0.000018 -0.000215 -0.382459 -0.000162 -0.922481 0.001270
1O 1pz 0.000191 0.000069 -0.000407 -0.270878 0.000290 0.000316
1O 1px 0.000112 0.000078 0.031839 -0.000299 -0.282793 0.000124
1O 1py 0.199475 0.073241 -0.000025 0.000260 0.000138 0.329251
1O 2pz 0.000056 0.000211 -0.001065 -0.736420 0.000796 0.000807
1O 2px 0.000047 0.000170 0.060356 -0.000811 -0.771502 0.000311
1O 2py 0.058388 0.222266 0.000005 0.000705 0.000427 0.840300
1O 3pz 0.000660 0.001501 0.003428 1.254534 -0.000475 -0.001672
1O 3px 0.000375 0.000573 -1.345270 0.003086 0.672041 -0.000524
1O 3py 0.688266 1.561124 0.000692 -0.001211 0.000000 -1.742828
1O 1dz2 0.000000 -0.000001 -0.018841 0.000037 -0.007084 0.000003
1O 1dxz 0.000001 -0.000033 -0.000041 -0.004847 -0.000003 0.000005
1O 1dyz -0.000001 0.000048 0.000039 0.000003 0.000021 -0.000009
1O 1dx2y2 0.000001 -0.000035 -0.007882 0.000006 -0.010084 0.000006
1O 1dxy 0.000679 -0.034930 0.000008 0.000005 0.000005 0.004969
1O 2dz2 0.000001 0.000019 0.062735 -0.000081 0.014314 -0.000008
1O 2dxz -0.000032 0.000136 0.000138 0.003818 0.000030 -0.000048
1O 2dyz 0.000041 -0.000201 -0.000112 -0.000004 -0.000030 0.000074
1O 2dx2y2 -0.000032 0.000155 0.008035 0.000009 0.006826 -0.000053
1O 2dxy -0.033696 0.142048 0.000011 -0.000004 0.000030 -0.050488
1O 1f0 0.000002 -0.000034 -0.000022 0.001007 -0.000013 0.000002
1O 1f+1 0.000000 -0.000006 0.007191 -0.000007 0.004434 0.000000
1O 1f-1 0.000998 -0.014649 -0.000004 -0.000003 -0.000006 0.000635
1O 1f+2 -0.000002 -0.000019 -0.000009 0.000328 -0.000005 -0.000001
1O 1f-2 0.000007 -0.000035 -0.000029 -0.000000 -0.000017 0.000004
1O 1f+3 0.000004 -0.000006 -0.015319 0.000019 -0.008738 0.000003
1O 1f-3 0.002873 -0.002930 0.000022 0.000000 0.000012 0.001812
2H 1s -0.028585 -0.082573 0.065761 -0.000115 0.053334 -0.061069
2H 2s 0.107975 -1.451419 1.443600 -0.002053 0.825982 -0.331452
2H 3s -1.688638 0.205565 -0.439363 0.000893 -0.364345 1.481351
2H 1pz 0.000006 0.000022 -0.000006 -0.014022 0.000038 0.000030
2H 1px -0.028849 0.050794 -0.059480 0.000068 -0.037448 -0.035846
2H 1py -0.036424 0.089766 -0.058495 0.000070 -0.005275 -0.024115
3H 1s 0.028558 0.082570 0.065750 -0.000116 0.053352 0.061083
3H 2s -0.108024 1.451555 1.443567 -0.002063 0.826490 0.331323
3H 3s 1.688557 -0.205393 -0.439108 0.000889 -0.364285 -1.482014
3H 1pz -0.000076 0.000150 0.000106 -0.014024 0.000049 -0.000076
3H 1px 0.028814 -0.050720 -0.059444 0.000068 -0.037479 0.035825
3H 1py -0.036454 0.089855 0.058576 -0.000043 0.005362 -0.024162
36 37 38 39 40 41
0.52490 0.57572 0.57592 0.58433 0.59085 0.61816
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------- -------- -------- -------- -------- --------
0Co 1s 0.000283 -0.000000 -0.000003 0.000000 -0.000000 -0.001646
0Co 2s 0.000077 0.000000 -0.000041 -0.000000 0.000000 0.003293
0Co 3s 0.003964 -0.000000 -0.000112 0.000001 -0.000006 -0.016730
0Co 4s -0.005883 -0.000000 0.000506 0.000003 0.000003 -0.005878
0Co 5s 0.041157 0.000001 -0.004472 -0.000031 0.000001 0.127945
0Co 6s -0.077171 -0.000002 0.007481 0.000048 0.000009 -0.161187
0Co 1pz -0.000002 0.000000 -0.000000 0.000972 -0.000002 0.000001
0Co 1px -0.008189 -0.000000 0.000801 0.000005 0.000004 -0.013631
0Co 1py 0.000001 0.000000 0.000000 -0.000001 -0.001843 0.000001
0Co 2pz 0.000007 -0.000000 0.000000 -0.003505 0.000006 -0.000002
0Co 2px 0.027328 0.000001 -0.002709 -0.000017 -0.000013 0.047282
0Co 2py -0.000005 -0.000000 -0.000000 0.000003 0.006498 -0.000003
0Co 3pz -0.000005 0.000000 -0.000000 0.004070 -0.000006 0.000002
0Co 3px -0.017945 -0.000001 0.002025 0.000013 0.000009 -0.043120
0Co 3py 0.000003 0.000000 0.000000 -0.000004 -0.006677 0.000003
0Co 1dz2 0.014702 0.000585 -0.270598 -0.000056 0.000030 0.143740
0Co 1dxz 0.000096 -0.000016 -0.000038 0.306237 -0.000288 0.000038
0Co 1dyz 0.000037 0.309076 0.000673 0.000016 -0.000039 0.000006
0Co 1dx2y2 -0.064285 0.000335 -0.148270 0.000033 -0.000021 -0.255381
0Co 1dxy -0.000070 -0.000044 -0.000016 -0.000294 -0.299630 0.000040
0Co 2dz2 0.020941 0.000727 -0.336451 -0.000071 0.000036 0.178288
0Co 2dxz 0.000118 -0.000019 -0.000048 0.379778 -0.000357 0.000047
0Co 2dyz 0.000046 0.384163 0.000836 0.000019 -0.000048 0.000007
0Co 2dx2y2 -0.084983 0.000416 -0.183903 0.000043 -0.000024 -0.316680
0Co 2dxy -0.000086 -0.000054 -0.000019 -0.000365 -0.371277 0.000049
0Co 3dz2 -0.076638 -0.002641 1.223234 0.000261 -0.000131 -0.672568
0Co 3dxz -0.000410 0.000070 0.000173 -1.389796 0.001314 -0.000176
0Co 3dyz -0.000160 -1.396034 -0.003039 -0.000071 0.000176 -0.000026
0Co 3dx2y2 0.302102 -0.001512 0.668052 -0.000160 0.000088 1.194618
0Co 3dxy 0.000302 0.000197 0.000070 0.001336 1.366479 -0.000186
0Co 4pz -0.000009 -0.000001 0.000001 -0.000339 -0.000002 0.000001
0Co 4px -0.044314 -0.000001 0.003498 0.000019 0.000016 -0.031583
0Co 4py 0.000007 -0.000000 -0.000001 0.000000 -0.001938 0.000001
0Co 4dz2 0.065217 0.001385 -0.644000 -0.000154 0.000059 0.411265
0Co 4dxz 0.000167 -0.000037 -0.000090 0.746314 -0.000722 0.000105
0Co 4dyz 0.000069 0.731892 0.001594 0.000038 -0.000096 0.000016
0Co 4dx2y2 -0.185668 0.000792 -0.346550 0.000108 -0.000028 -0.730135
0Co 4dxy -0.000126 -0.000103 -0.000037 -0.000718 -0.751041 0.000113
0Co 1f0 -0.000000 -0.000000 0.000000 -0.000002 -0.000000 0.000000
0Co 1f+1 -0.000182 0.000000 0.000009 0.000000 0.000000 -0.000047
0Co 1f-1 0.000000 0.000000 -0.000000 -0.000000 -0.000001 0.000000
0Co 1f+2 0.000000 -0.000000 -0.000000 0.000004 0.000000 -0.000000
0Co 1f-2 -0.000000 0.000005 0.000000 0.000000 0.000000 0.000000
0Co 1f+3 -0.000222 -0.000000 0.000019 0.000000 0.000000 -0.000062
0Co 1f-3 0.000000 0.000000 -0.000000 0.000000 -0.000005 0.000000
1O 1s -0.047250 -0.000001 0.002773 0.000009 0.000011 0.014278
1O 2s -0.098159 -0.000002 0.005816 0.000017 0.000023 0.029045
1O 3s -0.141045 -0.000000 0.007947 0.000045 0.000030 0.052675
1O 4s 2.233307 0.000034 -0.134633 -0.000569 -0.000498 -0.700609
1O 5s -4.398259 -0.000078 0.276949 0.001407 0.000916 1.184046
1O 1pz -0.000092 -0.000002 0.000002 0.041080 -0.000062 0.000008
1O 1px 0.122891 0.000003 -0.008204 -0.000020 -0.000038 0.033807
1O 1py 0.000023 0.000023 0.000018 -0.000039 -0.064871 0.000006
1O 2pz -0.000069 -0.000006 -0.000004 0.102983 -0.000174 -0.000018
1O 2px 0.219352 0.000003 -0.015875 -0.000040 -0.000080 0.157548
1O 2py 0.000118 0.000057 0.000043 -0.000098 -0.181454 -0.000013
1O 3pz 0.001394 0.000012 -0.000076 -0.200592 0.000595 -0.000246
1O 3px -1.372491 -0.000026 0.094115 0.000535 0.000460 -0.132110
1O 3py 0.000157 -0.000114 -0.000116 0.000192 0.621026 -0.000389
1O 1dz2 -0.015531 -0.000001 0.001095 0.000006 0.000002 0.002170
1O 1dxz -0.000027 -0.000000 0.000001 0.001354 -0.000005 0.000004
1O 1dyz 0.000031 -0.000146 -0.000002 -0.000000 0.000007 -0.000006
1O 1dx2y2 -0.005159 -0.000000 0.000383 0.000003 -0.000004 0.002808
1O 1dxy 0.000009 -0.000000 -0.000000 -0.000001 -0.005339 0.000002
1O 2dz2 0.063790 0.000007 -0.005005 -0.000001 -0.000006 0.012431
1O 2dxz 0.000109 0.000001 -0.000003 -0.016099 0.000006 -0.000007
1O 2dyz -0.000114 0.002220 0.000009 -0.000000 0.000009 0.000005
1O 2dx2y2 0.009466 0.000003 -0.000645 0.000014 -0.000011 -0.026620
1O 2dxy -0.000035 -0.000003 -0.000000 0.000015 0.006887 -0.000001
1O 1f0 -0.000019 0.000000 0.000001 -0.000850 -0.000000 0.000002
1O 1f+1 0.005510 0.000000 -0.000238 -0.000002 -0.000001 -0.001305
1O 1f-1 -0.000001 0.000000 -0.000000 0.000002 -0.000005 0.000002
1O 1f+2 -0.000010 -0.000000 0.000001 -0.000055 0.000000 0.000000
1O 1f-2 -0.000023 -0.000096 0.000001 0.000000 -0.000001 0.000004
1O 1f+3 -0.012786 -0.000000 0.000707 0.000004 0.000001 0.001717
1O 1f-3 0.000020 0.000000 -0.000001 -0.000000 -0.000279 -0.000002
2H 1s -0.032006 -0.000007 0.001495 -0.000008 -0.006549 -0.002511
2H 2s 0.688972 -0.000025 -0.045084 -0.000405 -0.114629 -0.191814
2H 3s 0.968010 0.000156 -0.064685 -0.000260 -0.260335 -0.110382
2H 1pz 0.000016 0.000334 -0.000001 -0.007758 0.000017 -0.000008
2H 1px -0.062223 -0.000004 0.004019 0.000032 -0.001067 -0.001067
2H 1py -0.060307 -0.000004 0.003202 0.000009 0.012559 0.015302
3H 1s -0.031974 0.000005 0.001500 -0.000008 0.006563 -0.002523
3H 2s 0.689027 0.000053 -0.045034 -0.000403 0.114392 -0.192176
3H 3s 0.967328 -0.000119 -0.064854 -0.000262 0.259932 -0.110596
3H 1pz 0.000131 -0.000335 -0.000007 -0.007753 0.000007 -0.000038
3H 1px -0.062134 0.000000 0.004016 0.000032 0.001086 -0.001073
3H 1py 0.060341 0.000001 -0.003207 0.000006 0.012527 -0.015333
42 43 44 45 46 47
1.17617 1.19455 1.30302 1.47093 1.47343 1.49910
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-------- -------- -------- -------- -------- --------
0Co 1s -0.000000 0.000314 0.000001 0.000001 -0.000000 -0.001355
0Co 2s 0.000000 -0.000741 -0.000001 -0.000000 -0.000000 0.000900
0Co 3s -0.000000 0.003041 0.000017 0.000007 -0.000001 -0.017031
0Co 4s -0.000000 0.003313 -0.000006 -0.000006 0.000001 0.009741
0Co 5s 0.000001 -0.056455 -0.000093 -0.000006 -0.000001 0.054741
0Co 6s -0.000002 0.086232 0.000138 0.000007 0.000001 -0.077268
0Co 1pz -0.000001 0.000014 -0.008549 0.000296 -0.320474 0.000003
0Co 1px -0.000001 0.042831 0.000113 -0.000090 0.000004 0.313903
0Co 1py -0.000002 0.000005 0.000008 0.315739 0.000301 0.000136
0Co 2pz 0.000004 -0.000051 0.031721 -0.001112 1.203724 -0.000013
0Co 2px 0.000003 -0.157326 -0.000419 0.000337 -0.000013 -1.181130
0Co 2py 0.000007 -0.000021 -0.000028 -1.185735 -0.001130 -0.000511
0Co 3pz -0.000005 0.000062 -0.039905 0.001465 -1.586577 0.000017
0Co 3px -0.000004 0.189558 0.000527 -0.000444 0.000018 1.567127
0Co 3py -0.000009 0.000026 0.000035 1.561864 0.001489 0.000678
0Co 1dz2 0.000002 -0.012002 -0.000027 -0.000002 -0.000000 0.007402
0Co 1dxz -0.000005 0.000033 -0.013200 0.000003 -0.000107 -0.000000
0Co 1dyz 0.001036 0.000000 -0.000001 0.000000 -0.000000 -0.000000
0Co 1dx2y2 0.000001 0.020566 0.000043 0.000002 -0.000000 -0.012377
0Co 1dxy -0.000011 0.000012 0.000013 0.003232 0.000000 -0.000013
0Co 2dz2 0.000001 -0.009504 -0.000016 -0.000000 0.000000 0.003902
0Co 2dxz -0.000003 0.000023 -0.006964 -0.000000 0.001511 -0.000000
0Co 2dyz 0.000675 -0.000000 -0.000001 -0.000000 0.000000 0.000000
0Co 2dx2y2 0.000000 0.016304 0.000025 0.000001 -0.000000 -0.006647
0Co 2dxy -0.000007 0.000008 0.000007 -0.000205 -0.000001 -0.000006
0Co 3dz2 -0.000009 0.061119 0.000120 0.000006 -0.000001 -0.035595
0Co 3dxz 0.000022 -0.000151 0.055299 -0.000008 -0.005304 0.000002
0Co 3dyz -0.004441 -0.000001 0.000003 0.000001 -0.000001 0.000001
0Co 3dx2y2 -0.000002 -0.104825 -0.000196 -0.000010 0.000001 0.060079
0Co 3dxy 0.000046 -0.000054 -0.000053 -0.008067 0.000005 0.000060
0Co 4pz 0.000001 -0.000011 0.010745 -0.000567 0.617010 -0.000006
0Co 4px 0.000000 -0.027324 -0.000138 0.000171 -0.000007 -0.635860
0Co 4py 0.000002 -0.000006 -0.000009 -0.604852 -0.000579 -0.000274
0Co 4dz2 0.000009 -0.079210 -0.000147 -0.000005 0.000001 0.049505
0Co 4dxz -0.000022 0.000165 -0.062319 0.000011 0.006103 -0.000002
0Co 4dyz 0.004499 0.000001 -0.000003 -0.000001 0.000001 -0.000002
0Co 4dx2y2 0.000001 0.136018 0.000243 0.000010 -0.000001 -0.083839
0Co 4dxy -0.000046 0.000058 0.000060 0.011780 -0.000006 -0.000080
0Co 1f0 0.000000 0.000000 -0.000009 0.000000 -0.000046 -0.000000
0Co 1f+1 -0.000000 0.000122 0.000000 0.000000 0.000000 0.000000
0Co 1f-1 -0.000000 -0.000000 -0.000000 0.000020 0.000000 0.000000
0Co 1f+2 0.000000 -0.000000 0.000012 -0.000000 0.000069 -0.000000
0Co 1f-2 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
0Co 1f+3 -0.000000 0.000158 0.000000 0.000000 0.000000 0.000011
0Co 1f-3 0.000000 0.000000 0.000000 0.000100 0.000000 -0.000000
1O 1s -0.000000 0.002145 -0.000001 0.000000 -0.000001 0.003889
1O 2s -0.000001 0.004962 -0.000004 0.000001 -0.000003 0.012609
1O 3s 0.000004 -0.005602 0.000017 -0.000018 0.000027 -0.058272
1O 4s -0.000001 -0.148348 -0.000013 0.000069 -0.000073 0.051859
1O 5s -0.000016 0.809385 0.000112 0.000088 -0.000006 -0.065030
1O 1pz -0.000003 -0.000088 0.077853 0.000008 0.007945 -0.000024
1O 1px -0.000002 0.054960 0.000082 -0.000018 0.000010 0.065951
1O 1py -0.000007 -0.000026 -0.000076 0.007691 -0.000008 -0.000071
1O 2pz -0.000018 -0.000152 0.056320 -0.000121 -0.000071 -0.000023
1O 2px -0.000001 0.087782 0.000076 -0.000030 -0.000031 0.025188
1O 2py -0.000005 -0.000079 -0.000050 -0.126357 0.000001 0.000535
1O 3pz 0.000016 -0.000710 0.192013 -0.000132 -0.019315 0.000027
1O 3px -0.000013 0.570110 0.000395 -0.000003 -0.000009 -0.203676
1O 3py -0.000039 -0.000281 -0.000185 -0.137521 0.000019 0.000747
1O 1dz2 -0.000006 -0.002693 -0.000012 -0.000000 -0.000001 0.001386
1O 1dxz -0.000001 -0.000001 0.005454 0.000003 0.000005 0.000002
1O 1dyz -0.003873 0.000008 -0.000002 -0.000004 0.000000 -0.000004
1O 1dx2y2 -0.000004 -0.004481 0.000007 0.000003 -0.000001 0.001527
1O 1dxy -0.000004 0.000005 -0.000005 0.003110 0.000000 -0.000014
1O 2dz2 -0.000905 0.184902 0.001588 -0.000008 0.000010 -0.129431
1O 2dxz -0.000308 0.001220 -0.692405 -0.000183 0.023383 -0.000135
1O 2dyz -0.541648 0.000198 0.000363 0.000255 -0.000012 0.000134
1O 2dx2y2 -0.000507 -0.538454 -0.000979 -0.000219 0.000025 0.082657
1O 2dxy -0.000746 0.000513 0.000667 -0.190489 -0.000022 0.000765
1O 1f0 0.000002 0.000006 -0.004924 0.000020 -0.000197 0.000007
1O 1f+1 0.000016 -0.001830 0.000010 0.000002 0.000002 -0.002809
1O 1f-1 -0.000016 0.000002 0.000028 0.008359 -0.000000 -0.000034
1O 1f+2 0.000010 0.000009 -0.010754 0.000008 0.000352 -0.000001
1O 1f-2 0.010321 0.000009 0.000008 0.000024 -0.000000 0.000004
1O 1f+3 -0.000012 0.005075 0.000019 0.000011 -0.000005 0.000161
1O 1f-3 -0.000016 -0.000004 -0.000013 0.003820 0.000000 -0.000017
2H 1s -0.000013 0.035385 0.000006 -0.062122 -0.000024 0.008826
2H 2s 0.000052 -0.508982 -0.000084 0.308851 0.000065 -0.016519
2H 3s 0.000006 -0.055432 -0.000032 -0.064461 -0.000015 0.077370
2H 1pz -0.428073 0.000710 -0.380727 0.000087 0.006844 0.000056
2H 1px -0.000570 -0.320359 -0.000528 -0.079628 -0.000014 0.026248
2H 1py 0.000397 0.255370 0.000390 -0.013849 -0.000018 -0.014666
3H 1s 0.000012 0.035391 0.000004 0.062152 -0.000024 0.008268
3H 2s -0.000030 -0.509069 -0.000075 -0.309025 0.000068 -0.013730
3H 3s -0.000004 -0.055440 -0.000036 0.064426 -0.000016 0.076778
3H 1pz 0.428037 0.000243 -0.380764 -0.000117 0.006839 0.000084
3H 1px 0.000583 -0.320577 -0.000528 0.079649 -0.000015 0.025538
3H 1py -0.000413 -0.255063 0.000343 -0.013980 0.000005 0.014716
48 49 50 51 52 53
1.55745 1.64496 1.73553 2.04849 2.06658 2.13099
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------- -------- -------- -------- -------- --------
0Co 1s -0.000001 -0.001959 0.000001 -0.000001 -0.004372 -0.000000
0Co 2s 0.000001 -0.000182 0.000000 -0.000001 -0.001119 -0.000000
0Co 3s -0.000012 -0.027162 0.000013 -0.000015 -0.062025 -0.000001
0Co 4s 0.000001 0.028250 -0.000013 0.000021 0.066167 0.000001
0Co 5s 0.000102 -0.008373 -0.000007 -0.000039 0.025794 0.000000
0Co 6s -0.000157 0.015298 0.000014 0.000056 -0.062167 -0.000001
0Co 1pz -0.000052 -0.000017 0.000000 0.002413 -0.000004 0.000001
0Co 1px 0.000262 -0.029690 0.000000 -0.000016 0.013542 0.000000
0Co 1py -0.055458 -0.000004 0.000519 -0.000003 -0.000003 0.000002
0Co 2pz 0.000198 0.000065 -0.000002 -0.009376 0.000016 -0.000005
0Co 2px -0.000990 0.113020 0.000000 0.000061 -0.052716 -0.000001
0Co 2py 0.209495 0.000015 -0.001994 0.000010 0.000013 -0.000007
0Co 3pz -0.000267 -0.000090 0.000002 0.013906 -0.000023 0.000008
0Co 3px 0.001336 -0.156760 -0.000001 -0.000092 0.078982 0.000001
0Co 3py -0.282036 -0.000023 0.002877 -0.000015 -0.000017 0.000010
0Co 1dz2 0.000010 0.003035 0.000002 0.000004 0.002820 0.000002
0Co 1dxz 0.000018 0.000007 0.000002 -0.004545 0.000016 -0.000006
0Co 1dyz -0.000001 -0.000001 0.000002 -0.000000 0.000001 0.001200
0Co 1dx2y2 -0.000018 -0.004308 -0.000005 -0.000005 -0.005452 0.000001
0Co 1dxy 0.019209 0.000005 0.001903 0.000005 0.000001 -0.000012
0Co 2dz2 0.000006 -0.000888 -0.000000 -0.000002 -0.000070 -0.000001
0Co 2dxz 0.000006 0.000006 -0.000000 0.001012 -0.000005 0.000002
0Co 2dyz 0.000000 0.000002 -0.000000 0.000001 0.000000 -0.000528
0Co 2dx2y2 -0.000011 0.001653 0.000000 0.000005 0.000432 -0.000001
0Co 2dxy 0.006003 -0.000003 -0.000176 -0.000001 -0.000001 0.000005
0Co 3dz2 -0.000055 -0.003252 -0.000005 -0.000001 -0.011719 -0.000004
0Co 3dxz -0.000075 -0.000041 -0.000005 0.013210 -0.000040 0.000013
0Co 3dyz 0.000002 0.000001 -0.000006 0.000000 -0.000001 -0.002361
0Co 3dx2y2 0.000097 0.002391 0.000017 -0.000006 0.020987 -0.000002
0Co 3dxy -0.077901 -0.000013 -0.004884 -0.000012 -0.000004 0.000024
0Co 4pz 0.000118 0.000047 -0.000002 -0.009369 0.000016 -0.000005
0Co 4px -0.000595 0.082466 0.000003 0.000067 -0.056293 -0.000001
0Co 4py 0.124827 0.000015 -0.001916 0.000009 0.000011 -0.000007
0Co 4dz2 0.000093 -0.007291 0.000005 -0.000013 0.025054 0.000006
0Co 4dxz 0.000103 0.000061 0.000004 -0.022445 0.000061 -0.000020
0Co 4dyz -0.000003 -0.000003 0.000008 -0.000001 0.000000 0.003403
0Co 4dx2y2 -0.000163 0.016879 -0.000018 0.000033 -0.043642 0.000003
0Co 4dxy 0.107199 0.000025 0.004540 0.000021 0.000011 -0.000036
0Co 1f0 0.000000 0.000000 -0.000000 -0.000029 0.000001 -0.000000
0Co 1f+1 0.000000 0.000151 -0.000000 0.000000 -0.000121 -0.000000
0Co 1f-1 0.000028 0.000000 -0.000007 0.000000 0.000000 -0.000000
0Co 1f+2 -0.000000 -0.000001 0.000000 0.000037 -0.000001 0.000000
0Co 1f-2 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
0Co 1f+3 0.000000 0.000197 -0.000000 0.000000 -0.000143 -0.000000
0Co 1f-3 0.000101 -0.000000 -0.000025 0.000000 0.000000 0.000000
1O 1s 0.000006 0.012823 0.000001 0.000005 0.012689 -0.000000
1O 2s 0.000021 0.043498 0.000000 0.000022 0.060178 -0.000001
1O 3s -0.000171 -0.289992 0.000046 -0.000236 -0.759682 -0.000000
1O 4s 0.000407 0.365271 -0.000244 0.000642 2.242964 0.000015
1O 5s 0.000277 1.573282 0.000094 -0.000004 -0.060022 0.000007
1O 1pz 0.000070 0.000065 -0.000150 0.252414 0.000433 0.000090
1O 1px 0.000090 -0.077129 -0.000058 0.000223 -0.345577 -0.000008
1O 1py 0.073947 0.000055 -0.156503 -0.000238 0.000202 -0.000044
1O 2pz -0.000590 -0.000392 0.000416 -0.094113 -0.001468 0.000000
1O 2px -0.000109 0.308294 0.000083 0.000170 1.096670 0.000018
1O 2py -0.616519 -0.000330 0.434348 0.000081 -0.000876 0.000097
1O 3pz -0.000972 -0.001101 -0.000161 0.433315 -0.000029 0.000138
1O 3px -0.000580 0.836219 -0.000023 0.000609 -0.099045 -0.000002
1O 3py -1.014171 -0.000330 -0.167528 -0.000412 0.000024 -0.000027
1O 1dz2 0.000003 0.014267 0.000002 0.000039 0.003987 0.000036
1O 1dxz 0.000014 0.000032 -0.000021 -0.016983 0.000003 0.000004
1O 1dyz -0.000018 -0.000025 0.000028 0.000003 -0.000017 0.021303
1O 1dx2y2 0.000017 0.000978 -0.000020 -0.000020 0.009965 0.000020
1O 1dxy 0.014349 0.000001 -0.021579 0.000016 -0.000013 0.000028
1O 2dz2 -0.000283 -1.074761 -0.000084 -0.001941 0.081803 -0.001766
1O 2dxz -0.001020 -0.002077 0.000638 0.852551 0.000511 -0.000249
1O 2dyz 0.001415 0.002090 -0.000875 -0.000123 0.000281 -1.064854
1O 2dx2y2 -0.001052 -0.318974 0.000681 0.000987 -0.420940 -0.001027
1O 2dxy -1.064065 0.000321 0.666098 -0.000817 0.000424 -0.001399
1O 1f0 0.000095 0.000090 -0.000071 0.005513 0.000209 -0.000003
1O 1f+1 0.000008 -0.026143 -0.000009 -0.000029 -0.065817 0.000012
1O 1f-1 0.040261 0.000023 -0.030275 -0.000031 0.000044 -0.000017
1O 1f+2 0.000037 0.000015 -0.000018 0.012129 0.000099 0.000009
1O 1f-2 0.000121 0.000089 -0.000105 -0.000021 0.000272 0.008606
1O 1f+3 0.000054 0.042392 -0.000046 0.000020 0.147047 -0.000008
1O 1f-3 0.020671 -0.000060 -0.024283 0.000014 -0.000219 -0.000016
2H 1s -0.348241 0.332211 0.210151 0.000206 0.709157 0.000037
2H 2s 1.821154 -1.735209 -0.796365 -0.000532 -1.808464 -0.000103
2H 3s -0.362404 0.172235 0.395804 0.000127 0.485651 0.000052
2H 1pz 0.000555 0.000077 0.001148 -0.746830 -0.000211 0.735525
2H 1px -0.420356 0.059971 -0.444023 -0.000818 0.655044 0.001003
2H 1py -0.020012 0.155163 0.593562 0.000824 0.454240 -0.000674
3H 1s 0.348347 0.332155 -0.210145 0.000208 0.709058 -0.000019
3H 2s -1.822081 -1.735324 0.796467 -0.000540 -1.808864 0.000058
3H 3s 0.362645 0.172228 -0.395842 0.000133 0.485697 -0.000042
3H 1pz -0.000596 -0.000223 -0.000009 -0.746414 -0.001063 -0.736038
3H 1px 0.420535 0.059795 0.444490 -0.000813 0.654916 -0.000989
3H 1py -0.020637 -0.155512 0.593230 0.000605 -0.455130 0.000724
54 55 56 57 58 59
2.33293 2.46720 2.49145 2.63779 2.67125 2.76524
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------- -------- -------- -------- -------- --------
0Co 1s 0.000001 0.007120 0.161820 -0.000015 -0.002081 -0.000002
0Co 2s 0.000000 0.003720 0.097451 -0.000010 -0.001164 -0.000002
0Co 3s 0.000015 0.104436 2.395238 -0.000228 -0.030688 -0.000028
0Co 4s -0.000016 -0.122838 -2.929892 0.000279 0.035859 0.000043
0Co 5s -0.000013 0.005600 1.266357 -0.000067 0.013833 -0.000106
0Co 6s 0.000031 0.052088 -0.614828 -0.000049 -0.045986 0.000152
0Co 1pz 0.000003 -0.000004 -0.000000 -0.000002 0.000004 0.002008
0Co 1px -0.000008 -0.014469 0.002939 0.000023 0.009120 -0.000022
0Co 1py 0.002797 -0.000000 -0.000001 -0.002493 0.000004 -0.000002
0Co 2pz -0.000011 0.000015 0.000000 0.000010 -0.000015 -0.008026
0Co 2px 0.000030 0.057457 -0.011665 -0.000091 -0.036579 0.000090
0Co 2py -0.011008 0.000002 0.000002 0.009921 -0.000016 0.000008
0Co 3pz 0.000016 -0.000023 -0.000001 -0.000015 0.000024 0.012976
0Co 3px -0.000049 -0.091502 0.018722 0.000149 0.060211 -0.000148
0Co 3py 0.017010 -0.000003 -0.000004 -0.015808 0.000026 -0.000013
0Co 1dz2 -0.000006 -0.004503 0.005820 0.000001 0.001461 -0.000013
0Co 1dxz -0.000014 0.000019 -0.000000 0.000016 -0.000029 -0.019324
0Co 1dyz 0.000001 0.000001 -0.000000 0.000003 -0.000002 0.000000
0Co 1dx2y2 0.000011 0.006026 -0.009876 -0.000002 -0.000161 0.000021
0Co 1dxy -0.015151 -0.000005 0.000002 0.016848 -0.000031 0.000019
0Co 2dz2 0.000003 0.001589 -0.004187 0.000003 -0.000212 0.000009
0Co 2dxz 0.000008 -0.000013 0.000000 -0.000013 0.000024 0.018144
0Co 2dyz -0.000001 -0.000000 0.000000 -0.000002 0.000000 0.000000
0Co 2dx2y2 -0.000006 -0.001413 0.007119 -0.000003 -0.001744 -0.000015
0Co 2dxy 0.008932 0.000004 -0.000001 -0.013872 0.000030 -0.000017
0Co 3dz2 0.000011 0.016014 -0.007991 -0.000019 -0.008362 0.000026
0Co 3dxz 0.000025 -0.000033 0.000000 -0.000019 0.000034 0.014970
0Co 3dyz -0.000001 -0.000003 0.000000 -0.000003 0.000003 -0.000000
0Co 3dx2y2 -0.000020 -0.025749 0.013423 0.000035 0.012514 -0.000043
0Co 3dxy 0.025888 0.000003 -0.000003 -0.019278 0.000028 -0.000015
0Co 4pz -0.000013 0.000019 0.000000 0.000013 -0.000021 -0.011163
0Co 4px 0.000038 0.077519 -0.016621 -0.000135 -0.056454 0.000135
0Co 4py -0.013165 0.000002 0.000003 0.012976 -0.000022 0.000011
0Co 4dz2 -0.000022 -0.040656 0.016290 0.000059 0.025994 -0.000073
0Co 4dxz -0.000043 0.000063 -0.000000 0.000041 -0.000072 -0.037582
0Co 4dyz 0.000002 0.000003 -0.000001 0.000006 -0.000005 0.000000
0Co 4dx2y2 0.000038 0.067101 -0.027411 -0.000105 -0.040745 0.000123
0Co 4dxy -0.045328 -0.000004 0.000006 0.041922 -0.000070 0.000038
0Co 1f0 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000057
0Co 1f+1 -0.000000 0.000326 -0.000072 -0.000001 -0.000370 0.000001
0Co 1f-1 -0.000022 0.000000 -0.000000 0.000021 -0.000000 0.000000
0Co 1f+2 0.000000 -0.000001 -0.000000 -0.000000 0.000001 0.000074
0Co 1f-2 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
0Co 1f+3 -0.000001 0.000423 -0.000097 -0.000001 -0.000467 0.000001
0Co 1f-3 -0.000080 0.000000 0.000000 0.000084 0.000000 0.000000
1O 1s -0.000005 0.017603 0.003402 0.000082 0.051602 -0.000014
1O 2s -0.000016 0.068888 0.011245 0.000244 0.155788 -0.000043
1O 3s 0.000126 -0.601629 -0.055930 -0.000660 -0.432636 0.000129
1O 4s -0.000425 1.255229 0.048075 -0.000678 -0.477952 0.000098
1O 5s 0.000135 0.441517 -0.058070 -0.003212 -1.970629 0.000632
1O 1pz -0.000263 -0.000396 0.000029 -0.000946 0.001244 1.196885
1O 1px -0.000214 0.233940 -0.006865 -0.001500 -0.729513 0.001757
1O 1py -0.268662 -0.000181 -0.000058 -0.943191 0.001856 -0.001180
1O 2pz 0.001967 -0.000212 -0.000011 0.000191 -0.000279 -1.637073
1O 2px 0.000973 0.232296 -0.001809 -0.000168 -0.060157 -0.002140
1O 2py 2.043909 0.000183 -0.000034 0.137269 -0.000142 0.001572
1O 3pz -0.000067 -0.000974 0.000068 -0.001051 0.001230 0.578869
1O 3px -0.000057 0.755975 -0.089406 -0.001940 -0.862722 0.001160
1O 3py -0.068191 -0.000344 -0.000026 -1.077778 0.002026 -0.000596
1O 1dz2 0.000005 0.000257 -0.000865 -0.000043 -0.025680 -0.000009
1O 1dxz -0.000044 0.000004 -0.000001 0.000039 -0.000031 0.004515
1O 1dyz 0.000061 0.000004 0.000001 -0.000049 0.000060 -0.000005
1O 1dx2y2 -0.000042 -0.005117 0.000251 0.000009 -0.018458 0.000011
1O 1dxy -0.045997 -0.000004 0.000004 0.040413 -0.000038 -0.000003
1O 2dz2 -0.000001 -0.158109 0.012509 0.001083 0.655454 0.000231
1O 2dxz 0.000306 -0.001668 0.000109 -0.000884 0.000698 -0.190201
1O 2dyz -0.000387 -0.000685 0.000033 0.001269 -0.001639 0.000120
1O 2dx2y2 0.000101 0.988159 -0.056567 -0.000068 0.573327 -0.000301
1O 2dxy 0.315163 -0.000973 -0.000017 -0.934498 0.000789 0.000142
1O 1f0 -0.000298 0.000077 0.000001 0.000078 -0.000159 -0.015870
1O 1f+1 -0.000066 -0.022636 -0.000651 0.000089 0.046683 -0.000040
1O 1f-1 -0.127102 -0.000010 0.000005 0.032887 -0.000077 0.000050
1O 1f+2 -0.000122 0.000083 -0.000003 0.000031 -0.000047 -0.009271
1O 1f-2 -0.000364 0.000132 0.000000 0.000095 -0.000174 0.000009
1O 1f+3 -0.000091 0.083090 -0.000759 -0.000116 -0.087866 0.000039
1O 1f-3 -0.060206 -0.000129 0.000003 0.015901 0.000109 -0.000011
2H 1s 0.527340 0.341273 0.016975 0.335115 0.155115 -0.000020
2H 2s -2.015810 -1.086629 -0.007157 0.713192 1.351569 -0.000394
2H 3s 0.651149 0.097200 0.054172 0.448834 0.210264 -0.000077
2H 1pz -0.000225 0.001245 -0.000072 -0.000126 0.000362 0.259500
2H 1px 0.799550 -0.406248 0.030996 -0.441073 -0.772549 0.000452
2H 1py 0.903512 0.783756 -0.046942 -0.714576 -0.776383 -0.000010
3H 1s -0.527118 0.340989 0.016951 -0.334693 0.156213 -0.000058
3H 2s 2.015817 -1.085939 -0.007363 -0.708785 1.353733 -0.000439
3H 3s -0.651162 0.096933 0.054216 -0.448169 0.211665 -0.000114
3H 1pz 0.001951 -0.000258 0.000018 -0.001261 0.001856 0.259540
3H 1px -0.798487 -0.407320 0.031131 0.437976 -0.773140 0.000483
3H 1py 0.904600 -0.783198 0.046775 -0.712457 0.779357 -0.000539
60 61 62 63 64 65
2.88440 3.57856 3.57861 3.58179 3.58427 3.59872
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0Co 1s 0.005349 -0.000000 -0.000017 0.000000 -0.000000 0.001982
0Co 2s 0.004839 -0.000000 -0.000019 0.000000 -0.000000 0.002311
0Co 3s 0.082021 -0.000001 -0.000266 0.000002 -0.000006 0.031329
0Co 4s -0.111347 0.000001 0.000369 -0.000003 0.000009 -0.045262
0Co 5s 0.115682 -0.000001 -0.000317 0.000001 -0.000008 0.055015
0Co 6s -0.119328 0.000001 0.000258 0.000001 0.000006 -0.056656
0Co 1pz 0.000001 -0.000000 0.000000 0.000071 -0.000000 0.000000
0Co 1px 0.012027 -0.000000 -0.000004 -0.000000 0.000000 0.002989
0Co 1py 0.000001 -0.000000 -0.000000 -0.000000 -0.000106 -0.000000
0Co 2pz -0.000002 0.000000 -0.000000 -0.000306 0.000000 -0.000000
0Co 2px -0.048314 0.000000 0.000015 0.000001 -0.000000 -0.012216
0Co 2py -0.000002 0.000000 0.000000 0.000000 0.000417 0.000001
0Co 3pz 0.000004 -0.000000 0.000000 0.000356 -0.000001 0.000000
0Co 3px 0.079203 -0.000000 -0.000024 -0.000002 0.000001 0.021400
0Co 3py 0.000003 -0.000000 -0.000000 -0.000000 -0.000893 -0.000001
0Co 1dz2 0.017419 -0.000692 -0.838754 -0.000001 0.000166 -0.490141
0Co 1dxz -0.000007 -0.000048 -0.000003 -0.971393 -0.000920 0.000006
0Co 1dyz 0.000003 0.971785 -0.000810 -0.000048 -0.000025 0.000013
0Co 1dx2y2 -0.033182 -0.000419 -0.490570 0.000006 -0.000125 0.837064
0Co 1dxy -0.000003 -0.000025 -0.000079 0.000920 -0.971241 -0.000195
0Co 2dz2 -0.016744 0.001017 1.231813 0.000001 -0.000244 0.725086
0Co 2dxz 0.000009 0.000070 0.000004 1.428085 0.001353 -0.000009
0Co 2dyz -0.000003 -1.427183 0.001189 0.000070 0.000037 -0.000020
0Co 2dx2y2 0.032145 0.000615 0.720468 -0.000009 0.000183 -1.238319
0Co 2dxy 0.000002 0.000037 0.000115 -0.001352 1.429153 0.000288
0Co 3dz2 -0.015818 -0.000583 -0.706928 -0.000000 0.000141 -0.429753
0Co 3dxz -0.000001 -0.000040 -0.000002 -0.822855 -0.000783 0.000005
0Co 3dyz -0.000001 0.819035 -0.000682 -0.000040 -0.000021 0.000011
0Co 3dx2y2 0.028620 -0.000353 -0.413501 0.000005 -0.000106 0.734021
0Co 3dxy 0.000004 -0.000021 -0.000066 0.000779 -0.826778 -0.000170
0Co 4pz -0.000002 0.000000 -0.000000 0.000242 0.000001 -0.000000
0Co 4px -0.070131 0.000000 0.000027 0.000002 -0.000000 -0.022469
0Co 4py -0.000002 0.000000 0.000000 -0.000000 0.001480 0.000002
0Co 4dz2 0.046190 0.000198 0.239979 -0.000001 -0.000049 0.165126
0Co 4dxz -0.000005 0.000014 0.000001 0.283159 0.000274 -0.000002
0Co 4dyz 0.000004 -0.278009 0.000232 0.000014 0.000007 -0.000004
0Co 4dx2y2 -0.083965 0.000120 0.140415 0.000000 0.000037 -0.282201
0Co 4dxy -0.000008 0.000007 0.000023 -0.000268 0.288799 0.000064
0Co 1f0 -0.000000 -0.000000 -0.000000 0.000664 0.000001 -0.000000
0Co 1f+1 -0.000185 -0.000001 -0.000617 -0.000000 0.000000 -0.000926
0Co 1f-1 0.000000 0.000000 -0.000000 -0.000000 0.000273 0.000000
0Co 1f+2 -0.000000 -0.000000 -0.000000 -0.000863 -0.000001 0.000000
0Co 1f-2 -0.000000 0.000783 -0.000001 -0.000000 -0.000000 0.000000
0Co 1f+3 -0.000249 0.000000 0.000480 0.000000 0.000000 -0.001185
0Co 1f-3 -0.000000 0.000000 0.000000 -0.000001 0.001077 0.000000
1O 1s -0.098941 -0.000003 -0.000651 0.000001 -0.000006 -0.001910
1O 2s -0.347086 -0.000012 -0.002887 0.000004 -0.000025 -0.005782
1O 3s 2.088779 0.000123 0.031056 -0.000060 0.000251 0.019430
1O 4s -2.650623 -0.000252 -0.064493 0.000145 -0.000491 -0.003704
1O 5s 2.384343 -0.000004 -0.006077 0.000141 0.000058 0.115831
1O 1pz 0.000900 -0.000001 -0.000012 -0.026340 -0.000011 0.000036
1O 1px -0.719475 0.000033 0.008607 -0.000016 0.000075 -0.054907
1O 1py 0.000283 -0.000005 -0.000001 0.000025 -0.011884 0.000027
1O 2pz -0.001691 0.000003 0.000045 0.048227 -0.000036 -0.000128
1O 2px 1.346361 -0.000126 -0.033919 0.000097 -0.000282 0.157929
1O 2py -0.000723 0.000022 0.000010 -0.000046 -0.038124 -0.000151
1O 3pz -0.000119 -0.000002 0.000004 -0.046218 -0.000096 0.000015
1O 3px 0.012962 -0.000002 -0.002076 0.000065 0.000007 -0.108233
1O 3py -0.000170 0.000009 0.000005 0.000044 -0.100426 -0.000064
1O 1dz2 0.000246 -0.000002 -0.000827 -0.000001 -0.000006 -0.001580
1O 1dxz 0.000001 0.000000 -0.000001 0.002663 0.000001 0.000003
1O 1dyz -0.000004 0.000440 0.000001 0.000000 0.000004 -0.000003
1O 1dx2y2 0.004809 -0.000002 -0.000762 -0.000000 -0.000008 0.005988
1O 1dxy -0.000001 -0.000000 0.000001 -0.000003 0.000494 -0.000002
1O 2dz2 -0.303000 0.000051 0.013466 -0.000049 0.000089 -0.042631
1O 2dxz -0.000915 0.000001 0.000026 0.005701 -0.000044 -0.000052
1O 2dyz 0.000328 0.001504 -0.000031 0.000003 0.000077 0.000078
1O 2dx2y2 0.187432 0.000019 0.004448 -0.000015 -0.000022 -0.007104
1O 2dxy -0.000290 0.000017 -0.000006 -0.000005 -0.046244 -0.000043
1O 1f0 0.000004 -0.000000 0.000003 -0.002376 0.000002 -0.000004
1O 1f+1 -0.002043 -0.000004 -0.001102 -0.000004 -0.000005 -0.001923
1O 1f-1 0.000007 0.000002 0.000000 0.000004 0.000865 0.000000
1O 1f+2 0.000039 -0.000000 0.000000 0.001073 -0.000003 -0.000007
1O 1f-2 0.000033 0.000179 0.000003 -0.000000 0.000010 -0.000004
1O 1f+3 0.025935 0.000006 0.001520 0.000007 0.000021 -0.005936
1O 1f-3 -0.000035 0.000000 -0.000002 0.000001 0.003472 0.000011
2H 1s -0.055895 0.000022 0.008293 0.000014 -0.010799 -0.016936
2H 2s -0.603745 0.000080 0.024894 -0.000179 0.121009 -0.066057
2H 3s -0.230161 -0.000022 -0.001829 0.000011 -0.012914 0.025133
2H 1pz 0.000472 -0.000658 -0.000004 0.002527 0.000007 0.000003
2H 1px -0.033461 -0.000028 -0.009448 0.000031 -0.032757 0.032842
2H 1py 0.446926 -0.000055 -0.017891 0.000062 -0.030829 0.039432
3H 1s -0.055943 0.000043 0.008297 0.000015 0.010932 -0.016930
3H 2s -0.604103 0.000093 0.024881 -0.000180 -0.120764 -0.066340
3H 3s -0.230226 0.000001 -0.001809 0.000011 0.012858 0.025168
3H 1pz -0.000381 0.000658 0.000027 0.002531 -0.000067 -0.000073
3H 1px -0.033804 -0.000041 -0.009428 0.000030 0.032597 0.032883
3H 1py -0.447070 0.000072 0.017898 -0.000066 -0.030636 -0.039536
66 67 68 69 70 71
3.69456 4.03200 4.54723 4.54723 4.54758 4.54758
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-------- -------- -------- -------- -------- --------
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0Co 2s -0.000706 -0.000000 -0.000000 0.000000 0.000002 -0.000000
0Co 3s -0.009329 -0.000004 -0.000000 0.000000 0.000026 -0.000000
0Co 4s 0.013664 0.000006 0.000000 -0.000000 -0.000036 0.000000
0Co 5s -0.019969 -0.000008 -0.000000 0.000000 0.000041 -0.000000
0Co 6s 0.023973 0.000010 0.000000 -0.000000 -0.000047 0.000000
0Co 1pz 0.000000 0.000000 0.000000 0.000001 -0.000000 0.000000
0Co 1px -0.001119 -0.000000 -0.000000 -0.000000 0.000000 0.000000
0Co 1py 0.000000 0.000158 0.000001 -0.000000 0.000000 0.000000
0Co 2pz -0.000001 -0.000001 -0.000000 -0.000006 0.000000 -0.000000
0Co 2px 0.004630 0.000000 0.000000 0.000000 -0.000000 -0.000000
0Co 2py -0.000002 -0.000655 -0.000007 0.000000 -0.000000 -0.000000
0Co 3pz 0.000001 0.000001 0.000000 0.000012 -0.000000 0.000000
0Co 3px -0.008492 -0.000002 -0.000000 -0.000000 0.000001 0.000000
0Co 3py 0.000005 0.001203 0.000012 -0.000000 0.000000 0.000000
0Co 1dz2 -0.003256 -0.000005 -0.000000 -0.000000 0.000489 -0.000001
0Co 1dxz -0.000010 -0.000000 -0.000000 -0.000016 0.000000 0.000000
0Co 1dyz -0.000041 -0.000010 -0.000000 0.000000 -0.000001 -0.000610
0Co 1dx2y2 0.032960 0.000010 -0.000000 -0.000000 0.000368 -0.000001
0Co 1dxy 0.000104 -0.000460 -0.000018 0.000000 0.000000 -0.000000
0Co 2dz2 0.004838 0.000009 0.000000 0.000000 -0.000978 0.000002
0Co 2dxz 0.000015 0.000000 0.000000 0.000030 -0.000000 -0.000000
0Co 2dyz 0.000061 0.000016 0.000000 -0.000000 0.000002 0.001218
0Co 2dx2y2 -0.050107 -0.000016 0.000000 0.000000 -0.000731 0.000001
0Co 2dxy -0.000157 0.000709 0.000034 -0.000000 -0.000000 0.000000
0Co 3dz2 -0.002197 -0.000007 -0.000000 -0.000000 0.000457 -0.000001
0Co 3dxz -0.000008 0.000000 -0.000000 -0.000014 0.000000 0.000000
0Co 3dyz -0.000038 -0.000013 -0.000000 0.000000 -0.000001 -0.000585
0Co 3dx2y2 0.031726 0.000015 -0.000000 -0.000000 0.000372 -0.000001
0Co 3dxy 0.000103 -0.000212 -0.000017 0.000000 0.000000 -0.000000
0Co 4pz -0.000002 -0.000001 -0.000000 -0.000002 -0.000000 -0.000000
0Co 4px 0.010520 0.000003 0.000000 0.000000 -0.000021 -0.000000
0Co 4py -0.000006 -0.001464 -0.000003 0.000000 -0.000000 -0.000000
0Co 4dz2 -0.003049 0.000004 0.000000 0.000000 -0.000136 0.000000
0Co 4dxz 0.000000 -0.000002 0.000000 0.000006 -0.000000 -0.000000
0Co 4dyz 0.000018 0.000010 0.000000 -0.000000 0.000000 0.000196
0Co 4dx2y2 -0.009124 -0.000010 0.000000 0.000000 -0.000157 0.000000
0Co 4dxy -0.000053 -0.001339 0.000006 -0.000000 -0.000000 -0.000000
0Co 1f0 -0.000001 -0.000001 0.003435 0.781268 -0.000134 -0.000006
0Co 1f+1 0.000247 -0.000001 -0.000153 -0.000069 -0.751602 0.001609
0Co 1f-1 -0.000000 -0.000045 0.964188 -0.004226 -0.000122 0.000118
0Co 1f+2 0.000002 -0.000000 0.002709 0.624180 0.000020 -0.000310
0Co 1f-2 -0.000000 -0.000001 -0.000091 0.000199 0.002040 0.999998
0Co 1f+3 0.000262 -0.000003 0.000128 0.000059 0.659613 -0.001260
0Co 1f-3 0.000000 -0.000166 -0.265184 0.001130 0.000306 0.000081
1O 1s -0.061668 -0.000001 -0.000000 -0.000000 -0.000002 -0.000000
1O 2s -0.255570 -0.000008 -0.000000 -0.000000 -0.000009 -0.000000
1O 3s 2.522496 0.000190 0.000001 -0.000000 0.000086 0.000001
1O 4s -5.084253 -0.000690 -0.000002 0.000001 -0.000165 -0.000003
1O 5s 0.715949 0.000061 -0.000000 0.000002 -0.000133 -0.000000
1O 1pz -0.000764 -0.000772 -0.000000 -0.000003 -0.000000 -0.000000
1O 1px 0.583710 -0.000400 0.000000 -0.000000 -0.000061 0.000000
1O 1py -0.000137 -0.811442 -0.000002 -0.000000 -0.000001 -0.000001
1O 2pz 0.002916 0.002941 0.000000 0.000006 0.000000 0.000000
1O 2px -2.208106 0.001268 -0.000001 0.000001 0.000075 -0.000001
1O 2py 0.000936 3.076716 -0.000003 0.000002 0.000004 0.000002
1O 3pz -0.000149 -0.000173 -0.000000 -0.000005 0.000000 0.000000
1O 3px 0.123234 -0.000091 -0.000000 0.000001 -0.000225 -0.000000
1O 3py 0.000014 -0.183817 -0.000014 -0.000000 -0.000000 -0.000000
1O 1dz2 -0.038948 -0.000014 0.000000 -0.000000 0.000009 -0.000000
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1O 1dx2y2 -0.036320 -0.000038 -0.000000 0.000000 0.000000 -0.000000
1O 1dxy 0.000031 -0.028239 -0.000001 0.000000 -0.000000 -0.000000
1O 2dz2 0.864583 0.000121 0.000000 -0.000001 0.000041 0.000000
1O 2dxz 0.001534 0.001480 -0.000000 -0.000000 0.000000 0.000000
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1O 2dx2y2 0.340150 0.001619 0.000000 -0.000000 -0.000000 0.000000
1O 2dxy -0.000390 1.545045 -0.000006 0.000001 0.000002 0.000001
1O 1f0 0.000239 0.000667 -0.000000 -0.000000 0.000000 0.000000
1O 1f+1 -0.073853 0.000130 -0.000000 0.000000 -0.000012 0.000000
1O 1f-1 0.000020 0.284216 -0.000001 0.000000 0.000001 0.000000
1O 1f+2 0.000063 0.000341 -0.000000 -0.000000 0.000000 -0.000000
1O 1f-2 0.000270 0.000717 0.000000 -0.000000 0.000000 -0.000000
1O 1f+3 0.135491 0.000146 0.000000 -0.000000 -0.000012 -0.000000
1O 1f-3 -0.000204 0.076345 0.000001 0.000000 0.000000 0.000000
2H 1s 0.591331 -0.856848 -0.000000 -0.000000 -0.000021 -0.000001
2H 2s 1.419277 -1.306394 0.000014 -0.000003 0.000168 0.000001
2H 3s -0.365359 0.360016 0.000002 0.000000 0.000014 0.000000
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2H 1px -0.609470 0.768399 -0.000004 0.000001 -0.000004 0.000000
2H 1py -1.081645 0.940239 -0.000004 0.000001 -0.000054 -0.000000
3H 1s 0.591373 0.857160 0.000001 0.000000 -0.000020 0.000000
3H 2s 1.419320 1.306826 -0.000012 -0.000001 0.000174 0.000003
3H 3s -0.365337 -0.360109 -0.000002 -0.000000 0.000012 -0.000001
3H 1pz 0.001847 0.001925 -0.000000 0.000000 0.000000 -0.000000
3H 1px -0.608307 -0.767624 0.000003 -0.000000 -0.000006 -0.000001
3H 1py 1.082195 0.941245 -0.000003 -0.000000 0.000057 0.000001
72 73 74 75 76 77
4.54780 4.54783 4.54790 5.29548 5.37173 5.55412
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0Co 3s -0.000000 -0.000000 -0.000329 -0.000001 0.001360 0.000006
0Co 4s 0.000000 0.000000 0.000489 0.000000 -0.002801 -0.000010
0Co 5s -0.000000 -0.000000 -0.000737 0.000005 0.010755 0.000027
0Co 6s 0.000000 0.000000 0.000882 -0.000009 -0.015692 -0.000035
0Co 1pz -0.000000 -0.000014 -0.000000 -0.000058 0.000000 -0.000174
0Co 1px -0.000000 0.000000 -0.000030 0.000001 0.001288 0.000002
0Co 1py -0.000013 0.000000 0.000000 0.000000 0.000000 0.000000
0Co 2pz 0.000000 0.000071 0.000000 0.000242 -0.000002 0.000737
0Co 2px 0.000000 -0.000000 0.000114 -0.000005 -0.005447 -0.000010
0Co 2py 0.000067 -0.000000 -0.000000 -0.000000 -0.000001 -0.000001
0Co 3pz -0.000000 -0.000137 -0.000000 -0.000442 0.000004 -0.001372
0Co 3px -0.000000 0.000000 -0.000212 0.000009 0.010237 0.000019
0Co 3py -0.000131 0.000000 0.000000 0.000000 0.000001 0.000001
0Co 1dz2 0.000000 0.000000 0.000652 -0.000006 -0.003533 -0.000007
0Co 1dxz 0.000001 0.000857 -0.000000 -0.001989 0.000012 -0.003265
0Co 1dyz 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001
0Co 1dx2y2 -0.000000 -0.000000 -0.001031 0.000009 0.005638 0.000011
0Co 1dxy 0.000876 -0.000001 -0.000000 0.000002 0.000003 0.000003
0Co 2dz2 -0.000000 -0.000000 -0.001270 0.000013 0.007627 0.000015
0Co 2dxz -0.000002 -0.001688 0.000000 0.004159 -0.000025 0.007103
0Co 2dyz -0.000000 -0.000000 0.000000 0.000001 -0.000001 -0.000002
0Co 2dx2y2 0.000001 0.000000 0.002009 -0.000019 -0.012193 -0.000023
0Co 2dxy -0.001725 0.000002 0.000000 -0.000004 -0.000006 -0.000007
0Co 3dz2 0.000000 0.000000 0.000834 -0.000017 -0.011135 -0.000023
0Co 3dxz 0.000001 0.000825 -0.000000 -0.005445 0.000034 -0.010051
0Co 3dyz 0.000000 0.000000 -0.000000 -0.000001 0.000001 0.000003
0Co 3dx2y2 -0.000000 -0.000000 -0.001335 0.000026 0.017932 0.000035
0Co 3dxy 0.000876 -0.000001 -0.000000 0.000005 0.000008 0.000010
0Co 4pz 0.000000 0.000022 0.000000 0.000475 -0.000004 0.001549
0Co 4px 0.000000 -0.000000 0.000426 -0.000010 -0.011984 -0.000022
0Co 4py 0.000013 -0.000000 0.000000 -0.000000 -0.000001 -0.000002
0Co 4dz2 -0.000000 -0.000000 -0.000614 0.000018 0.013889 0.000028
0Co 4dxz -0.000000 -0.000301 0.000000 0.005356 -0.000035 0.011015
0Co 4dyz -0.000000 -0.000000 0.000000 0.000001 -0.000001 -0.000003
0Co 4dx2y2 0.000000 0.000000 0.001007 -0.000028 -0.022699 -0.000044
0Co 4dxy -0.000355 0.000000 0.000000 -0.000005 -0.000008 -0.000011
0Co 1f0 0.000619 0.624185 -0.000112 -0.000000 0.000000 -0.000022
0Co 1f+1 -0.000011 -0.000192 -0.659614 -0.000000 0.000178 0.000000
0Co 1f-1 0.265186 -0.000279 -0.000089 -0.000000 0.000000 0.000000
0Co 1f+2 -0.000725 -0.781275 0.000138 0.000000 -0.000000 0.000028
0Co 1f-2 -0.000110 -0.000238 0.000115 -0.000000 0.000000 -0.000000
0Co 1f+3 -0.000410 -0.000067 -0.751603 0.000000 0.000229 0.000000
0Co 1f-3 0.964196 -0.000911 -0.000303 0.000000 0.000000 0.000000
1O 1s -0.000000 -0.000000 -0.000010 -0.000000 0.000131 -0.000001
1O 2s -0.000000 -0.000000 -0.000042 -0.000000 -0.000178 -0.000002
1O 3s 0.000001 0.000005 0.000330 0.000003 0.016421 0.000016
1O 4s -0.000001 -0.000013 -0.001064 -0.000006 -0.043167 -0.000026
1O 5s 0.000003 -0.000003 0.004574 0.000005 -0.136509 -0.000005
1O 1pz -0.000000 0.000174 -0.000000 -0.004709 -0.000040 0.056585
1O 1px 0.000000 0.000001 0.001276 -0.000013 0.026516 0.000066
1O 1py -0.000058 -0.000000 0.000001 0.000004 -0.000015 -0.000056
1O 2pz 0.000001 -0.000342 0.000000 0.012145 0.000136 -0.134929
1O 2px -0.000000 -0.000006 -0.002270 0.000035 -0.094365 -0.000159
1O 2py 0.000841 0.000001 -0.000007 -0.000004 0.000057 0.000136
1O 3pz 0.000001 0.000314 -0.000003 0.004706 0.000127 -0.071557
1O 3px 0.000002 -0.000002 0.004243 -0.000013 -0.106921 -0.000136
1O 3py 0.000557 -0.000000 -0.000000 -0.000003 0.000053 0.000071
1O 1dz2 -0.000000 -0.000000 -0.000180 0.000027 0.033300 0.000355
1O 1dxz 0.000000 -0.000002 -0.000000 -0.012089 0.000230 -0.158016
1O 1dyz -0.000000 -0.000000 0.000000 0.000006 0.000055 -0.000598
1O 1dx2y2 -0.000000 -0.000000 -0.000024 -0.000011 -0.115387 -0.000209
1O 1dxy 0.000054 0.000000 0.000000 0.000012 0.000113 0.000151
1O 2dz2 -0.000000 0.000003 -0.000405 -0.000066 0.007936 0.000163
1O 2dxz 0.000001 0.000007 -0.000001 0.029065 0.000099 -0.066127
1O 2dyz -0.000001 -0.000000 0.000001 -0.000014 0.000040 -0.000182
1O 2dx2y2 0.000001 0.000001 0.000139 0.000031 -0.055154 -0.000086
1O 2dxy 0.000599 0.000000 -0.000003 -0.000024 0.000062 0.000065
1O 1f0 0.000000 0.000034 -0.000000 0.324615 -0.002924 0.968940
1O 1f+1 0.000000 -0.000000 0.000175 0.003025 0.901426 0.002434
1O 1f-1 0.000101 -0.000000 -0.000001 0.000664 -0.000478 -0.002788
1O 1f+2 0.000000 0.000009 0.000001 -0.945851 0.002587 0.338676
1O 1f-2 0.000000 -0.000000 0.000000 0.000948 -0.000853 -0.003379
1O 1f+3 -0.000000 0.000001 0.000277 0.001527 0.438533 -0.000547
1O 1f-3 -0.000043 -0.000000 -0.000001 -0.001109 -0.000602 0.000416
2H 1s 0.000013 -0.000000 0.000383 -0.000004 -0.011667 -0.000000
2H 2s -0.001249 0.000008 -0.001998 -0.000006 0.120425 0.000006
2H 3s 0.000399 -0.000001 -0.001171 0.000005 0.006320 0.000010
2H 1pz -0.000000 -0.000023 0.000000 -0.019948 -0.000232 0.247492
2H 1px 0.000345 -0.000002 -0.000181 -0.000021 0.095135 0.000335
2H 1py 0.000398 -0.000004 0.000528 0.000023 -0.111520 -0.000241
3H 1s -0.000013 -0.000000 0.000381 0.000002 -0.011656 0.000002
3H 2s 0.001248 0.000009 -0.002006 0.000002 0.120432 0.000014
3H 3s -0.000401 -0.000002 -0.001167 0.000005 0.006327 0.000010
3H 1pz 0.000001 -0.000023 -0.000001 -0.019949 -0.000019 0.246089
3H 1px -0.000345 -0.000002 -0.000178 -0.000027 0.095232 0.000325
3H 1py 0.000397 0.000004 -0.000533 0.000021 0.111421 -0.000233
78 79 80 81 82 83
5.56256 5.66244 6.09569 6.37984 6.55727 6.63175
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------- -------- -------- -------- -------- --------
0Co 1s -0.000000 0.000000 0.000000 0.000016 0.000000 -0.000000
0Co 2s -0.000000 -0.000000 0.000000 0.000058 0.000001 -0.000000
0Co 3s -0.000000 0.000001 0.000001 0.000322 0.000008 -0.000001
0Co 4s 0.000000 -0.000000 -0.000002 -0.000836 -0.000013 0.000002
0Co 5s -0.000000 -0.000008 0.000003 0.005324 0.000028 -0.000002
0Co 6s 0.000000 0.000015 -0.000003 -0.008717 -0.000033 0.000002
0Co 1pz 0.000000 0.000000 0.000000 -0.000000 -0.000072 -0.000000
0Co 1px -0.000000 -0.000001 0.000000 0.000571 0.000002 -0.000000
0Co 1py -0.000000 0.000311 -0.000010 -0.000000 -0.000000 -0.000000
0Co 2pz -0.000002 -0.000001 0.000000 0.000000 0.000303 0.000000
0Co 2px 0.000000 0.000006 -0.000000 -0.002455 -0.000009 0.000000
0Co 2py 0.000000 -0.001315 0.000044 -0.000000 -0.000000 0.000001
0Co 3pz 0.000004 0.000002 -0.000000 -0.000000 -0.000559 -0.000001
0Co 3px -0.000000 -0.000011 0.000000 0.004871 0.000016 -0.000000
0Co 3py -0.000001 0.002467 -0.000088 0.000000 0.000000 -0.000002
0Co 1dz2 0.000001 0.000001 -0.000001 0.000126 -0.000008 0.000002
0Co 1dxz 0.000008 0.000004 -0.000001 -0.000002 -0.002706 -0.000002
0Co 1dyz 0.000335 0.000000 0.000000 -0.000000 -0.000000 0.000477
0Co 1dx2y2 0.000000 -0.000003 0.000001 0.000260 0.000014 -0.000001
0Co 1dxy -0.000004 0.003609 -0.000746 0.000002 0.000002 -0.000005
0Co 2dz2 -0.000001 -0.000003 0.000002 -0.000198 0.000021 -0.000004
0Co 2dxz -0.000018 -0.000008 0.000002 0.000005 0.006372 0.000004
0Co 2dyz -0.000724 -0.000000 0.000000 0.000001 0.000000 -0.001133
0Co 2dx2y2 -0.000001 0.000006 -0.000003 -0.000763 -0.000033 0.000002
0Co 2dxy 0.000008 -0.008021 0.001670 -0.000004 -0.000006 0.000012
0Co 3dz2 0.000002 0.000006 -0.000003 -0.000349 -0.000032 0.000006
0Co 3dxz 0.000026 0.000012 -0.000002 -0.000008 -0.009624 -0.000006
0Co 3dyz 0.000988 0.000000 -0.000000 -0.000002 -0.000001 0.001743
0Co 3dx2y2 0.000001 -0.000011 0.000004 0.002226 0.000052 -0.000003
0Co 3dxy -0.000011 0.011957 -0.002314 0.000006 0.000009 -0.000019
0Co 4pz -0.000004 -0.000003 0.000000 0.000000 0.000601 0.000001
0Co 4px 0.000000 0.000013 -0.000001 -0.006462 -0.000018 -0.000000
0Co 4py 0.000001 -0.002838 0.000147 -0.000000 -0.000001 0.000002
0Co 4dz2 -0.000002 -0.000010 0.000003 0.002503 0.000036 -0.000006
0Co 4dxz -0.000029 -0.000014 0.000002 0.000008 0.010019 0.000007
0Co 4dyz -0.000996 -0.000000 -0.000000 0.000002 0.000001 -0.001878
0Co 4dx2y2 -0.000001 0.000018 -0.000003 -0.005939 -0.000058 0.000003
0Co 4dxy 0.000011 -0.014270 0.002256 -0.000006 -0.000010 0.000021
0Co 1f0 0.000000 0.000000 -0.000000 -0.000000 0.000005 0.000000
0Co 1f+1 -0.000000 -0.000000 -0.000000 0.000088 -0.000000 0.000000
0Co 1f-1 0.000000 0.000020 -0.000002 -0.000000 -0.000000 -0.000000
0Co 1f+2 -0.000000 -0.000000 -0.000000 0.000000 -0.000007 0.000000
0Co 1f-2 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
0Co 1f+3 -0.000000 0.000000 -0.000000 0.000109 -0.000000 0.000000
0Co 1f-3 -0.000000 0.000076 -0.000009 -0.000000 0.000000 -0.000000
1O 1s 0.000000 0.000001 -0.000008 0.018020 -0.000001 -0.000001
1O 2s 0.000000 0.000003 -0.000029 0.065198 -0.000002 -0.000005
1O 3s -0.000005 -0.000023 0.000329 -0.859496 0.000020 0.000076
1O 4s 0.000010 0.000012 -0.000558 1.906559 -0.000032 -0.000167
1O 5s -0.000001 0.000025 -0.000026 -0.236706 0.000004 -0.000082
1O 1pz -0.000177 -0.000099 0.000321 0.000229 -0.022642 0.000004
1O 1px -0.000001 -0.000064 0.000252 -0.176959 -0.000041 0.000025
1O 1py -0.000006 -0.102172 0.335065 0.000198 0.000022 -0.000012
1O 2pz 0.000431 0.000423 -0.001543 -0.001171 0.079865 -0.000024
1O 2px 0.000004 0.000255 -0.001096 0.887593 0.000130 -0.000127
1O 2py 0.000022 0.439762 -1.609998 -0.001127 -0.000077 0.000032
1O 3pz 0.000213 0.000161 0.000126 0.000118 0.042164 -0.000005
1O 3px 0.000000 0.000114 0.000059 -0.095821 0.000015 -0.000047
1O 3py 0.000001 0.167462 0.130893 0.000127 -0.000041 -0.000007
1O 1dz2 -0.000388 -0.000012 0.000202 -0.783781 0.002672 -0.002116
1O 1dxz 0.000372 -0.000027 -0.000573 -0.001314 -1.164197 -0.000495
1O 1dyz -0.233228 0.000053 0.000782 0.001650 0.000486 -1.161198
1O 1dx2y2 -0.000223 -0.000000 -0.000471 -0.362177 -0.001558 -0.000813
1O 1dxy -0.000308 -0.031729 -0.597826 0.000061 0.001119 -0.001539
1O 2dz2 -0.000128 -0.000005 0.000049 0.002981 -0.001535 0.001386
1O 2dxz 0.000167 0.000159 -0.000567 -0.000001 0.668948 0.000310
1O 2dyz -0.075877 -0.000221 0.000797 -0.000007 -0.000287 0.745673
1O 2dx2y2 -0.000074 0.000190 -0.000585 0.001840 0.000896 0.000531
1O 2dxy -0.000100 0.165786 -0.592157 -0.000203 -0.000643 0.001002
1O 1f0 -0.002888 -0.001118 0.001821 0.001092 -0.172938 0.000034
1O 1f+1 -0.001549 -0.000297 0.000549 -0.336127 -0.000452 0.000461
1O 1f-1 0.002122 -0.470619 0.775780 0.000410 0.000485 -0.000569
1O 1f+2 -0.002034 -0.001830 0.000704 0.000363 -0.051894 0.000280
1O 1f-2 -1.018014 0.000606 0.002278 0.001283 0.000053 0.266969
1O 1f+3 0.001201 0.001415 0.000295 0.657596 0.000083 -0.000343
1O 1f-3 0.001692 0.952114 0.401103 -0.000874 -0.000060 -0.000438
2H 1s -0.000008 -0.089463 0.617580 -0.464699 0.000002 0.000024
2H 2s -0.000008 -0.279108 0.557558 -0.354426 0.000006 0.000103
2H 3s 0.000000 0.011657 -0.131957 0.069455 0.000010 -0.000002
2H 1pz 0.240090 -0.000485 -0.000051 0.000053 -0.151380 -0.205962
2H 1px 0.000335 0.330641 -0.406511 0.312417 -0.000199 -0.000252
2H 1py -0.000229 -0.034971 -0.615463 0.487424 0.000143 0.000113
3H 1s 0.000004 0.089473 -0.617329 -0.465250 0.000001 0.000045
3H 2s 0.000003 0.279066 -0.557279 -0.354899 0.000005 0.000115
3H 3s 0.000001 -0.011666 0.131945 0.069598 0.000010 -0.000007
3H 1pz -0.241604 0.000413 -0.001128 -0.000882 -0.151369 0.206016
3H 1px -0.000334 -0.330723 0.405655 0.312275 -0.000200 0.000285
3H 1py 0.000229 -0.034710 -0.615515 -0.488228 0.000146 -0.000097
84 85 86 87
6.64320 7.09814 7.19893 44.57559
0.00000 0.00000 0.00000 0.00000
-------- -------- -------- --------
0Co 1s 0.000217 -0.000320 -0.000000 0.000082
0Co 2s 0.000395 -0.000564 -0.000000 0.000255
0Co 3s 0.003694 -0.005408 -0.000002 0.001574
0Co 4s -0.006047 0.008665 0.000004 -0.003342
0Co 5s 0.007540 -0.009476 -0.000018 0.009726
0Co 6s -0.005689 0.006225 0.000028 -0.011965
0Co 1pz 0.000000 0.000000 0.000000 0.000000
0Co 1px 0.000136 0.000344 -0.000002 0.000503
0Co 1py 0.000000 -0.000000 0.000540 0.000000
0Co 2pz -0.000000 -0.000002 -0.000002 -0.000000
0Co 2px -0.000534 -0.001512 0.000007 -0.002285
0Co 2py -0.000001 0.000000 -0.002324 -0.000000
0Co 3pz -0.000000 0.000004 0.000004 0.000000
0Co 3px 0.000707 0.003116 -0.000015 0.004873
0Co 3py 0.000000 0.000001 0.004539 0.000001
0Co 1dz2 -0.002841 0.000424 0.000000 -0.000588
0Co 1dxz 0.000005 0.000003 0.000003 0.000000
0Co 1dyz 0.000000 -0.000001 -0.000001 -0.000000
0Co 1dx2y2 0.005023 -0.000188 -0.000000 0.001230
0Co 1dxy 0.000002 0.000003 0.003668 0.000001
0Co 2dz2 0.006691 -0.000971 -0.000001 0.002079
0Co 2dxz -0.000011 -0.000007 -0.000009 -0.000001
0Co 2dyz -0.000000 0.000002 0.000002 0.000001
0Co 2dx2y2 -0.011831 0.000339 0.000001 -0.004322
0Co 2dxy -0.000004 -0.000006 -0.009329 -0.000002
0Co 3dz2 -0.009788 0.001061 0.000004 -0.005002
0Co 3dxz 0.000015 0.000014 0.000016 0.000001
0Co 3dyz 0.000000 -0.000002 -0.000003 -0.000002
0Co 3dx2y2 0.017317 0.000340 -0.000005 0.010243
0Co 3dxy 0.000007 0.000008 0.016643 0.000004
0Co 4pz 0.000000 -0.000005 -0.000005 -0.000001
0Co 4px 0.000195 -0.004376 0.000019 -0.006293
0Co 4py -0.000000 -0.000002 -0.005600 -0.000002
0Co 4dz2 0.008653 0.000539 -0.000011 0.007617
0Co 4dxz -0.000014 -0.000020 -0.000022 -0.000002
0Co 4dyz -0.000000 0.000002 0.000003 0.000002
0Co 4dx2y2 -0.015357 -0.003440 0.000017 -0.015389
0Co 4dxy -0.000007 -0.000009 -0.022888 -0.000006
0Co 1f0 0.000000 0.000000 0.000000 0.000000
0Co 1f+1 -0.000089 0.000070 -0.000000 -0.000003
0Co 1f-1 -0.000000 0.000000 0.000025 0.000000
0Co 1f+2 0.000000 -0.000000 -0.000000 -0.000000
0Co 1f-2 0.000000 -0.000000 0.000000 0.000000
0Co 1f+3 -0.000116 0.000093 0.000000 -0.000002
0Co 1f-3 0.000000 -0.000000 0.000096 0.000000
1O 1s 0.003973 -0.021161 -0.000007 1.391486
1O 2s 0.016204 -0.076632 -0.000029 -1.695273
1O 3s -0.250175 1.096056 0.000459 1.585607
1O 4s 0.556501 -2.347750 -0.001135 -1.749563
1O 5s 0.282876 -0.587791 -0.000161 0.687383
1O 1pz 0.000119 -0.000311 -0.000341 -0.000052
1O 1px -0.086793 0.232772 -0.000089 0.037469
1O 1py 0.000047 -0.000027 -0.355466 -0.000017
1O 2pz -0.000573 0.001630 0.001662 0.000304
1O 2px 0.428971 -1.225489 0.000292 -0.224212
1O 2py -0.000283 0.000367 1.732563 0.000124
1O 3pz -0.000214 0.000294 0.000320 -0.000076
1O 3px 0.156883 -0.221592 0.000123 0.048764
1O 3py -0.000073 -0.000007 0.334338 -0.000040
1O 1dz2 0.624619 -0.645304 -0.000162 -0.011257
1O 1dxz 0.002760 -0.000723 -0.001041 -0.000017
1O 1dyz -0.000439 0.001610 0.001447 0.000025
1O 1dx2y2 -0.992021 -0.565424 -0.001224 -0.007175
1O 1dxy 0.000939 0.000985 -1.085825 0.000010
1O 2dz2 -0.498278 1.023989 0.000375 0.100554
1O 2dxz -0.001954 0.001334 0.001665 0.000157
1O 2dyz 0.000474 -0.002431 -0.002315 -0.000222
1O 2dx2y2 0.605663 0.764698 0.001991 0.057675
1O 2dxy -0.000621 -0.001209 1.736591 -0.000058
1O 1f0 0.000631 -0.001207 -0.001321 -0.000082
1O 1f+1 -0.192010 0.370640 -0.000125 0.025249
1O 1f-1 0.000108 -0.000076 -0.562510 -0.000013
1O 1f+2 -0.000235 -0.000637 -0.000461 -0.000034
1O 1f-2 0.000493 -0.001581 -0.001727 -0.000101
1O 1f+3 0.103462 -0.868501 -0.000858 -0.053497
1O 1f-3 -0.000117 0.001397 -0.334718 0.000080
2H 1s -0.120109 0.666602 -0.723269 0.083582
2H 2s -0.366457 1.033898 -1.024597 0.170834
2H 3s 0.014872 -0.068094 0.123542 -0.145517
2H 1pz 0.000305 0.000176 0.000092 0.000003
2H 1px -0.050774 -0.554192 0.382563 -0.080791
2H 1py 0.310054 -0.585069 0.624644 -0.109773
3H 1s -0.120179 0.666432 0.723944 0.083602
3H 2s -0.366525 1.033520 1.025454 0.170837
3H 3s 0.014886 -0.068080 -0.123635 -0.145541
3H 1pz -0.000164 0.001297 0.001106 0.000214
3H 1px -0.051072 -0.553488 -0.382347 -0.080675
3H 1py -0.310067 0.585372 0.625507 0.109848
---------------------
DENSITY (in AO BASIS)
---------------------
0 1 2 3 4 5
0 2.219518 -0.751998 0.120753 0.120503 0.000882 -0.000055
1 -0.751998 2.578932 -0.509148 -0.459180 -0.007758 0.002194
2 0.120753 -0.509148 0.794650 0.602558 0.016034 -0.005615
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68 0.002339 -0.000000 -0.001087 -0.000612 -0.008989 -0.011020
69 -0.000000 -0.000240 0.000000 -0.000000 0.000007 0.000008
70 -0.000165 -0.000000 0.000001 0.000198 -0.001115 -0.001272
71 -0.000432 0.000001 0.000201 0.000113 0.001661 0.002036
72 -0.000001 -0.000077 0.000000 0.000000 0.000002 0.000002
73 -0.000000 0.000000 0.000000 -0.000000 0.000006 0.000007
74 0.000122 -0.000000 -0.000055 -0.000211 0.001214 0.001193
75 0.000007 -0.000000 -0.000003 -0.000002 -0.000031 -0.000037
76 0.012888 -0.000002 -0.004871 -0.007118 -0.010066 -0.016173
77 0.015969 -0.000001 -0.005284 -0.008101 -0.016173 -0.021738
78 0.003110 -0.000001 -0.001021 -0.001261 -0.006069 -0.007268
79 -0.000001 0.000926 0.000001 -0.000000 -0.000007 -0.000008
80 -0.001021 0.000001 0.000713 0.000369 0.003933 0.005510
81 -0.001261 -0.000000 0.000369 0.000987 -0.002158 -0.002020
82 -0.006069 -0.000007 0.003933 -0.002158 0.062754 0.073097
83 -0.007268 -0.000008 0.005510 -0.002020 0.073097 0.087703
84 -0.001825 -0.000002 0.001271 0.000031 0.012892 0.015976
85 -0.000002 0.000926 0.000002 -0.000001 0.000012 0.000014
86 0.001271 0.000001 -0.000352 -0.000232 -0.004865 -0.005278
87 -0.000032 -0.000002 0.000231 -0.000649 0.007123 0.008107
84 85 86 87
0 0.000031 0.000000 0.000005 0.000028
1 -0.000216 -0.000000 -0.000045 -0.000079
2 0.000491 0.000001 0.000111 0.000150
3 0.000572 0.000001 0.000146 0.000281
4 -0.000750 -0.000003 -0.000220 -0.000635
5 -0.000879 -0.000002 -0.000267 -0.000725
6 0.000000 0.000019 0.000000 0.000000
7 -0.000271 -0.000000 -0.000070 -0.000074
8 0.000021 -0.000000 0.000021 -0.000019
9 -0.000002 -0.000037 -0.000002 0.000003
10 0.000300 0.000000 0.000074 0.000131
11 -0.000000 0.000000 0.000002 -0.000002
12 -0.000000 -0.000043 -0.000001 0.000001
13 0.000206 0.000000 0.000061 0.000131
14 0.000014 0.000000 -0.000006 0.000003
15 -0.000348 -0.000000 -0.000062 -0.000078
16 0.000001 -0.000049 0.000000 -0.000000
17 -0.000000 0.000001 -0.000001 0.000001
18 0.000522 0.000000 0.000104 0.000137
19 -0.000086 0.000000 -0.000162 0.000133
20 -0.000231 -0.000000 -0.000041 -0.000050
21 0.000000 -0.000010 0.000000 -0.000000
22 -0.000000 0.000000 -0.000000 0.000001
23 0.000346 0.000000 0.000068 0.000088
24 -0.000063 0.000000 -0.000106 0.000088
25 -0.000098 0.000000 -0.000016 -0.000014
26 0.000000 -0.000084 -0.000000 -0.000000
27 -0.000000 0.000000 -0.000000 0.000000
28 0.000146 -0.000000 0.000028 0.000026
29 -0.000011 0.000000 -0.000059 0.000047
30 -0.000000 0.000249 0.000000 -0.000000
31 -0.001011 -0.000003 -0.000312 -0.000829
32 -0.000083 -0.000000 0.000039 -0.000022
33 0.000267 0.000001 0.000084 0.000217
34 -0.000001 0.000390 0.000000 -0.000000
35 0.000000 -0.000000 -0.000000 0.000000
36 -0.000465 -0.000001 -0.000147 -0.000376
37 -0.000123 -0.000000 0.000057 -0.000033
38 0.000000 -0.000000 -0.000000 0.000000
39 0.000001 0.000000 0.000000 0.000001
40 0.000000 0.000000 -0.000000 0.000000
41 0.000000 0.000000 0.000000 0.000000
42 -0.000000 -0.000000 0.000000 -0.000000
43 0.000002 0.000000 0.000000 0.000001
44 0.000000 0.000000 -0.000000 0.000000
45 -0.000275 -0.000004 0.001654 -0.001522
46 -0.000050 -0.000010 0.004182 -0.003928
47 -0.001734 0.000015 -0.006402 0.005712
48 -0.001802 0.000023 -0.009033 0.008759
49 -0.004941 0.000003 -0.004471 -0.000487
50 -0.000059 0.019981 0.000031 -0.000042
51 0.014622 0.000032 0.003263 0.013546
52 -0.025797 -0.000040 0.011968 -0.006765
53 -0.000053 0.017925 0.000029 -0.000038
54 0.012985 0.000029 0.002734 0.012221
55 -0.023323 -0.000036 0.010820 -0.006116
56 -0.000032 0.013559 0.000018 -0.000024
57 0.009039 0.000020 0.002580 0.007692
58 -0.010831 -0.000022 0.005024 -0.002840
59 -0.000197 -0.000001 0.000002 -0.000238
60 -0.000001 0.000159 0.000001 -0.000001
61 0.000001 -0.000000 -0.000001 0.000001
62 0.000033 0.000000 0.000036 -0.000003
63 -0.000816 -0.000001 0.000379 -0.000214
64 -0.000555 -0.000003 0.000043 -0.000715
65 -0.000005 0.000730 0.000002 -0.000004
66 0.000004 -0.000001 -0.000002 0.000002
67 0.000379 0.000001 0.000165 0.000257
68 -0.002341 -0.000003 0.001086 -0.000614
69 0.000002 -0.000240 -0.000001 0.000001
70 -0.000164 -0.000001 0.000001 -0.000198
71 0.000432 0.000001 -0.000201 0.000113
72 0.000001 -0.000077 -0.000000 0.000000
73 0.000001 0.000000 -0.000000 0.000001
74 0.000122 0.000000 -0.000054 0.000211
75 -0.000008 -0.000000 0.000004 -0.000002
76 -0.006069 -0.000003 0.003935 0.002154
77 -0.007269 -0.000004 0.005511 0.002014
78 -0.001825 -0.000002 0.001271 -0.000032
79 -0.000002 0.000926 0.000001 -0.000002
80 0.001271 0.000002 -0.000352 0.000231
81 0.000031 -0.000001 -0.000232 -0.000649
82 0.012892 0.000012 -0.004865 0.007123
83 0.015976 0.000014 -0.005278 0.008107
84 0.003112 0.000002 -0.001020 0.001262
85 0.000002 0.000926 -0.000000 0.000001
86 -0.001020 -0.000000 0.000712 -0.000369
87 0.001262 0.000001 -0.000369 0.000988
----------------------------------------------------------------
< NEVPT2 >
----------------------------------------------------------------
SYSTEM-SPECIFIC SETTINGS:
Number of active electrons ... 7
Number of active orbitals ... 5
Total number of electrons ... 35
Total number of orbitals ... 88
Total number aux. functions ... 377
Determined orbital ranges:
Internal 0 - 13 ( 14 orbitals)
Active 14 - 18 ( 5 orbitals)
External 19 - 87 ( 69 orbitals)
Last frozen orbital ... 5
First deleted orbital ... 88
Number of multiplicity blocks ... 2
BLOCK 1 WEIGHT= 0.5000
Multiplicity ... 4
#(Configurations) ... 10
#(CSFs) ... 10
#(Roots) ... 10
PrintLevel ... 1
BLOCK 2 WEIGHT= 0.5000
Multiplicity ... 2
#(Configurations) ... 30
#(CSFs) ... 40
#(Roots) ... 40
PrintLevel ... 1
INTEGRAL-TRANSFORMATION-STEP:
Algorithm ... RI-MO
PT2-SETTINGS:
CI step strategy ... General CI
D4C handling ... on the fly
CI truncation for D4C at ... 1.00e-10
CI truncation for D3 at ... 1.00e-14
NThresh (linear dependencies) ... 1.00e-06
Orbitals ... canonical for each state
RI Step ... store IJV(array) (MC_ONDISK during integral transformation)
PrintLevel ... 1
--------------------
MULT 4, ROOT 0
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.012 sec)
Aux angular momentum 2 ... done ( 0.012 sec)
Aux angular momentum 3 ... done ( 0.011 sec)
Aux angular momentum 4 ... done ( 0.008 sec)
Aux angular momentum 5 ... done ( 0.005 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.121 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 921 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.004 sec
IA-Transformation
Memory available ... 921 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.013 sec
Phase 2 completed in 0.019 sec
RI-Integral transformation completed in 0.141 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 10 -> 10 CFGs
... RI space truncated: 10 -> 10 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 10 -> 9 CFGs
... RI space truncated: 10 -> 10 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 4, ROOT 1
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.007 sec)
Aux angular momentum 1 ... done ( 0.010 sec)
Aux angular momentum 2 ... done ( 0.015 sec)
Aux angular momentum 3 ... done ( 0.009 sec)
Aux angular momentum 4 ... done ( 0.008 sec)
Aux angular momentum 5 ... done ( 0.006 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.127 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.003 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.012 sec
Phase 2 completed in 0.016 sec
RI-Integral transformation completed in 0.143 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 10 -> 9 CFGs
... RI space truncated: 10 -> 10 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 10 -> 9 CFGs
... RI space truncated: 10 -> 10 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.8 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 4, ROOT 2
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.011 sec)
Aux angular momentum 2 ... done ( 0.013 sec)
Aux angular momentum 3 ... done ( 0.011 sec)
Aux angular momentum 4 ... done ( 0.008 sec)
Aux angular momentum 5 ... done ( 0.006 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.122 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.004 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.013 sec
Phase 2 completed in 0.018 sec
RI-Integral transformation completed in 0.140 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 10 -> 10 CFGs
... RI space truncated: 10 -> 10 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 10 -> 10 CFGs
... RI space truncated: 10 -> 10 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 4, ROOT 3
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.011 sec)
Aux angular momentum 2 ... done ( 0.015 sec)
Aux angular momentum 3 ... done ( 0.011 sec)
Aux angular momentum 4 ... done ( 0.008 sec)
Aux angular momentum 5 ... done ( 0.005 sec)
Aux angular momentum 6 ... done ( 0.004 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.125 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.003 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.013 sec
Phase 2 completed in 0.017 sec
RI-Integral transformation completed in 0.142 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 10 -> 10 CFGs
... RI space truncated: 10 -> 10 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 10 -> 10 CFGs
... RI space truncated: 10 -> 10 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 4, ROOT 4
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.011 sec)
Aux angular momentum 2 ... done ( 0.016 sec)
Aux angular momentum 3 ... done ( 0.011 sec)
Aux angular momentum 4 ... done ( 0.009 sec)
Aux angular momentum 5 ... done ( 0.006 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.128 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.003 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.012 sec
Phase 2 completed in 0.016 sec
RI-Integral transformation completed in 0.144 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 10 -> 10 CFGs
... RI space truncated: 10 -> 10 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 10 -> 10 CFGs
... RI space truncated: 10 -> 10 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.8 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 4, ROOT 5
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.009 sec)
Aux angular momentum 2 ... done ( 0.014 sec)
Aux angular momentum 3 ... done ( 0.010 sec)
Aux angular momentum 4 ... done ( 0.009 sec)
Aux angular momentum 5 ... done ( 0.006 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.124 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.004 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.013 sec
Phase 2 completed in 0.017 sec
RI-Integral transformation completed in 0.141 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 10 -> 10 CFGs
... RI space truncated: 10 -> 10 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 10 -> 10 CFGs
... RI space truncated: 10 -> 10 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.8 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 4, ROOT 6
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.007 sec)
Aux angular momentum 1 ... done ( 0.013 sec)
Aux angular momentum 2 ... done ( 0.016 sec)
Aux angular momentum 3 ... done ( 0.010 sec)
Aux angular momentum 4 ... done ( 0.008 sec)
Aux angular momentum 5 ... done ( 0.008 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.132 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.003 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.012 sec
Phase 2 completed in 0.023 sec
RI-Integral transformation completed in 0.155 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.1 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 10 -> 10 CFGs
... RI space truncated: 10 -> 10 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 10 -> 10 CFGs
... RI space truncated: 10 -> 10 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 4, ROOT 7
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.012 sec)
Aux angular momentum 2 ... done ( 0.018 sec)
Aux angular momentum 3 ... done ( 0.009 sec)
Aux angular momentum 4 ... done ( 0.009 sec)
Aux angular momentum 5 ... done ( 0.007 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.136 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.004 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.011 sec
Phase 2 completed in 0.016 sec
RI-Integral transformation completed in 0.152 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 10 -> 10 CFGs
... RI space truncated: 10 -> 10 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 10 -> 8 CFGs
... RI space truncated: 10 -> 10 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 4, ROOT 8
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.009 sec)
Aux angular momentum 1 ... done ( 0.015 sec)
Aux angular momentum 2 ... done ( 0.017 sec)
Aux angular momentum 3 ... done ( 0.009 sec)
Aux angular momentum 4 ... done ( 0.008 sec)
Aux angular momentum 5 ... done ( 0.008 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.134 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.003 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.013 sec
Phase 2 completed in 0.017 sec
RI-Integral transformation completed in 0.151 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 10 -> 10 CFGs
... RI space truncated: 10 -> 10 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 10 -> 9 CFGs
... RI space truncated: 10 -> 10 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 4, ROOT 9
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.012 sec)
Aux angular momentum 2 ... done ( 0.015 sec)
Aux angular momentum 3 ... done ( 0.010 sec)
Aux angular momentum 4 ... done ( 0.008 sec)
Aux angular momentum 5 ... done ( 0.006 sec)
Aux angular momentum 6 ... done ( 0.005 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.129 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.003 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.013 sec
Phase 2 completed in 0.017 sec
RI-Integral transformation completed in 0.147 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 10 -> 10 CFGs
... RI space truncated: 10 -> 10 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 10 -> 8 CFGs
... RI space truncated: 10 -> 10 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 0
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.013 sec)
Aux angular momentum 2 ... done ( 0.017 sec)
Aux angular momentum 3 ... done ( 0.010 sec)
Aux angular momentum 4 ... done ( 0.008 sec)
Aux angular momentum 5 ... done ( 0.007 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.131 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.004 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.011 sec
Phase 2 completed in 0.015 sec
RI-Integral transformation completed in 0.147 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 1
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.014 sec)
Aux angular momentum 2 ... done ( 0.011 sec)
Aux angular momentum 3 ... done ( 0.011 sec)
Aux angular momentum 4 ... done ( 0.012 sec)
Aux angular momentum 5 ... done ( 0.010 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.136 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.003 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.013 sec
Phase 2 completed in 0.017 sec
RI-Integral transformation completed in 0.153 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 2
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.009 sec)
Aux angular momentum 1 ... done ( 0.011 sec)
Aux angular momentum 2 ... done ( 0.015 sec)
Aux angular momentum 3 ... done ( 0.011 sec)
Aux angular momentum 4 ... done ( 0.008 sec)
Aux angular momentum 5 ... done ( 0.008 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.128 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.005 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.013 sec
Phase 2 completed in 0.019 sec
RI-Integral transformation completed in 0.148 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 29 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.8 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 3
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.013 sec)
Aux angular momentum 2 ... done ( 0.017 sec)
Aux angular momentum 3 ... done ( 0.010 sec)
Aux angular momentum 4 ... done ( 0.008 sec)
Aux angular momentum 5 ... done ( 0.008 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.130 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.004 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.013 sec
Phase 2 completed in 0.018 sec
RI-Integral transformation completed in 0.148 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 4
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.011 sec)
Aux angular momentum 2 ... done ( 0.013 sec)
Aux angular momentum 3 ... done ( 0.011 sec)
Aux angular momentum 4 ... done ( 0.009 sec)
Aux angular momentum 5 ... done ( 0.005 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.122 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.004 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.013 sec
Phase 2 completed in 0.018 sec
RI-Integral transformation completed in 0.141 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 5
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.014 sec)
Aux angular momentum 2 ... done ( 0.011 sec)
Aux angular momentum 3 ... done ( 0.009 sec)
Aux angular momentum 4 ... done ( 0.012 sec)
Aux angular momentum 5 ... done ( 0.009 sec)
Aux angular momentum 6 ... done ( 0.004 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.131 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.003 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.013 sec
Phase 2 completed in 0.017 sec
RI-Integral transformation completed in 0.148 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 26 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.8 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 6
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.017 sec)
Aux angular momentum 2 ... done ( 0.016 sec)
Aux angular momentum 3 ... done ( 0.010 sec)
Aux angular momentum 4 ... done ( 0.009 sec)
Aux angular momentum 5 ... done ( 0.006 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.136 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.004 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.011 sec
Phase 2 completed in 0.016 sec
RI-Integral transformation completed in 0.152 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 28 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 7
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.015 sec)
Aux angular momentum 2 ... done ( 0.018 sec)
Aux angular momentum 3 ... done ( 0.012 sec)
Aux angular momentum 4 ... done ( 0.009 sec)
Aux angular momentum 5 ... done ( 0.005 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.135 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.004 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.012 sec
Phase 2 completed in 0.017 sec
RI-Integral transformation completed in 0.152 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 27 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 8
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.013 sec)
Aux angular momentum 2 ... done ( 0.015 sec)
Aux angular momentum 3 ... done ( 0.012 sec)
Aux angular momentum 4 ... done ( 0.009 sec)
Aux angular momentum 5 ... done ( 0.007 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.130 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.004 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.011 sec
Phase 2 completed in 0.016 sec
RI-Integral transformation completed in 0.147 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 28 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 9
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.010 sec)
Aux angular momentum 1 ... done ( 0.013 sec)
Aux angular momentum 2 ... done ( 0.012 sec)
Aux angular momentum 3 ... done ( 0.012 sec)
Aux angular momentum 4 ... done ( 0.009 sec)
Aux angular momentum 5 ... done ( 0.006 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.129 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.003 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.017 sec
Phase 2 completed in 0.021 sec
RI-Integral transformation completed in 0.150 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 29 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 10
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.011 sec)
Aux angular momentum 2 ... done ( 0.015 sec)
Aux angular momentum 3 ... done ( 0.011 sec)
Aux angular momentum 4 ... done ( 0.008 sec)
Aux angular momentum 5 ... done ( 0.005 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.124 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.003 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.012 sec
Phase 2 completed in 0.017 sec
RI-Integral transformation completed in 0.141 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 29 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 11
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.013 sec)
Aux angular momentum 2 ... done ( 0.016 sec)
Aux angular momentum 3 ... done ( 0.010 sec)
Aux angular momentum 4 ... done ( 0.007 sec)
Aux angular momentum 5 ... done ( 0.005 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.126 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.003 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.013 sec
Phase 2 completed in 0.017 sec
RI-Integral transformation completed in 0.143 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 29 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 12
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.015 sec)
Aux angular momentum 2 ... done ( 0.017 sec)
Aux angular momentum 3 ... done ( 0.010 sec)
Aux angular momentum 4 ... done ( 0.009 sec)
Aux angular momentum 5 ... done ( 0.007 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.133 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.003 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.011 sec
Phase 2 completed in 0.015 sec
RI-Integral transformation completed in 0.148 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 13
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.013 sec)
Aux angular momentum 2 ... done ( 0.017 sec)
Aux angular momentum 3 ... done ( 0.010 sec)
Aux angular momentum 4 ... done ( 0.008 sec)
Aux angular momentum 5 ... done ( 0.008 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.131 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.003 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.013 sec
Phase 2 completed in 0.017 sec
RI-Integral transformation completed in 0.149 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.8 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 14
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.013 sec)
Aux angular momentum 2 ... done ( 0.016 sec)
Aux angular momentum 3 ... done ( 0.010 sec)
Aux angular momentum 4 ... done ( 0.008 sec)
Aux angular momentum 5 ... done ( 0.008 sec)
Aux angular momentum 6 ... done ( 0.002 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.129 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.003 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.013 sec
Phase 2 completed in 0.017 sec
RI-Integral transformation completed in 0.146 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 24 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 15
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.009 sec)
Aux angular momentum 1 ... done ( 0.011 sec)
Aux angular momentum 2 ... done ( 0.017 sec)
Aux angular momentum 3 ... done ( 0.010 sec)
Aux angular momentum 4 ... done ( 0.008 sec)
Aux angular momentum 5 ... done ( 0.006 sec)
Aux angular momentum 6 ... done ( 0.004 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.128 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.003 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.012 sec
Phase 2 completed in 0.016 sec
RI-Integral transformation completed in 0.145 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 26 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 16
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.013 sec)
Aux angular momentum 2 ... done ( 0.014 sec)
Aux angular momentum 3 ... done ( 0.012 sec)
Aux angular momentum 4 ... done ( 0.009 sec)
Aux angular momentum 5 ... done ( 0.006 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.128 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.004 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.014 sec
Phase 2 completed in 0.020 sec
RI-Integral transformation completed in 0.149 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.8 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 17
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.014 sec)
Aux angular momentum 2 ... done ( 0.011 sec)
Aux angular momentum 3 ... done ( 0.011 sec)
Aux angular momentum 4 ... done ( 0.011 sec)
Aux angular momentum 5 ... done ( 0.008 sec)
Aux angular momentum 6 ... done ( 0.005 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.133 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.003 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.013 sec
Phase 2 completed in 0.017 sec
RI-Integral transformation completed in 0.150 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 18
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.013 sec)
Aux angular momentum 2 ... done ( 0.014 sec)
Aux angular momentum 3 ... done ( 0.010 sec)
Aux angular momentum 4 ... done ( 0.008 sec)
Aux angular momentum 5 ... done ( 0.005 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.125 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.003 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.013 sec
Phase 2 completed in 0.017 sec
RI-Integral transformation completed in 0.142 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 23 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 19
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.007 sec)
Aux angular momentum 1 ... done ( 0.013 sec)
Aux angular momentum 2 ... done ( 0.012 sec)
Aux angular momentum 3 ... done ( 0.009 sec)
Aux angular momentum 4 ... done ( 0.013 sec)
Aux angular momentum 5 ... done ( 0.007 sec)
Aux angular momentum 6 ... done ( 0.005 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.131 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.003 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.014 sec
Phase 2 completed in 0.018 sec
RI-Integral transformation completed in 0.149 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 28 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 20
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.011 sec)
Aux angular momentum 2 ... done ( 0.013 sec)
Aux angular momentum 3 ... done ( 0.011 sec)
Aux angular momentum 4 ... done ( 0.008 sec)
Aux angular momentum 5 ... done ( 0.005 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.121 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.004 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.013 sec
Phase 2 completed in 0.018 sec
RI-Integral transformation completed in 0.140 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 26 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 21
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.009 sec)
Aux angular momentum 2 ... done ( 0.014 sec)
Aux angular momentum 3 ... done ( 0.010 sec)
Aux angular momentum 4 ... done ( 0.007 sec)
Aux angular momentum 5 ... done ( 0.006 sec)
Aux angular momentum 6 ... done ( 0.004 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.122 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.004 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.013 sec
Phase 2 completed in 0.018 sec
RI-Integral transformation completed in 0.140 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 22
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.013 sec)
Aux angular momentum 2 ... done ( 0.016 sec)
Aux angular momentum 3 ... done ( 0.012 sec)
Aux angular momentum 4 ... done ( 0.009 sec)
Aux angular momentum 5 ... done ( 0.006 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.132 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.004 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.011 sec
Phase 2 completed in 0.016 sec
RI-Integral transformation completed in 0.148 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 23
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.009 sec)
Aux angular momentum 1 ... done ( 0.014 sec)
Aux angular momentum 2 ... done ( 0.016 sec)
Aux angular momentum 3 ... done ( 0.011 sec)
Aux angular momentum 4 ... done ( 0.009 sec)
Aux angular momentum 5 ... done ( 0.007 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.132 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.004 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.011 sec
Phase 2 completed in 0.016 sec
RI-Integral transformation completed in 0.148 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 28 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 24
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.012 sec)
Aux angular momentum 2 ... done ( 0.017 sec)
Aux angular momentum 3 ... done ( 0.010 sec)
Aux angular momentum 4 ... done ( 0.008 sec)
Aux angular momentum 5 ... done ( 0.005 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.126 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.004 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.013 sec
Phase 2 completed in 0.018 sec
RI-Integral transformation completed in 0.144 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 28 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.8 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 25
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.014 sec)
Aux angular momentum 2 ... done ( 0.018 sec)
Aux angular momentum 3 ... done ( 0.010 sec)
Aux angular momentum 4 ... done ( 0.009 sec)
Aux angular momentum 5 ... done ( 0.007 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.134 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.003 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.011 sec
Phase 2 completed in 0.014 sec
RI-Integral transformation completed in 0.149 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 27 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 26
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.012 sec)
Aux angular momentum 2 ... done ( 0.012 sec)
Aux angular momentum 3 ... done ( 0.010 sec)
Aux angular momentum 4 ... done ( 0.013 sec)
Aux angular momentum 5 ... done ( 0.011 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.133 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.003 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.013 sec
Phase 2 completed in 0.017 sec
RI-Integral transformation completed in 0.150 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 29 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 27
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.009 sec)
Aux angular momentum 2 ... done ( 0.014 sec)
Aux angular momentum 3 ... done ( 0.010 sec)
Aux angular momentum 4 ... done ( 0.007 sec)
Aux angular momentum 5 ... done ( 0.005 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.121 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.003 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.021 sec
Phase 2 completed in 0.026 sec
RI-Integral transformation completed in 0.147 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 27 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 28
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.012 sec)
Aux angular momentum 2 ... done ( 0.013 sec)
Aux angular momentum 3 ... done ( 0.011 sec)
Aux angular momentum 4 ... done ( 0.007 sec)
Aux angular momentum 5 ... done ( 0.005 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.123 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.004 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.013 sec
Phase 2 completed in 0.018 sec
RI-Integral transformation completed in 0.142 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 25 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 29
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.014 sec)
Aux angular momentum 2 ... done ( 0.016 sec)
Aux angular momentum 3 ... done ( 0.010 sec)
Aux angular momentum 4 ... done ( 0.008 sec)
Aux angular momentum 5 ... done ( 0.006 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.130 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.004 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.011 sec
Phase 2 completed in 0.016 sec
RI-Integral transformation completed in 0.146 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 25 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 30
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.011 sec)
Aux angular momentum 2 ... done ( 0.017 sec)
Aux angular momentum 3 ... done ( 0.010 sec)
Aux angular momentum 4 ... done ( 0.007 sec)
Aux angular momentum 5 ... done ( 0.005 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.127 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.003 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.013 sec
Phase 2 completed in 0.017 sec
RI-Integral transformation completed in 0.145 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 25 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.8 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 31
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.012 sec)
Aux angular momentum 2 ... done ( 0.017 sec)
Aux angular momentum 3 ... done ( 0.011 sec)
Aux angular momentum 4 ... done ( 0.009 sec)
Aux angular momentum 5 ... done ( 0.007 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.130 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.004 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.011 sec
Phase 2 completed in 0.016 sec
RI-Integral transformation completed in 0.146 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 27 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 32
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.013 sec)
Aux angular momentum 2 ... done ( 0.017 sec)
Aux angular momentum 3 ... done ( 0.011 sec)
Aux angular momentum 4 ... done ( 0.008 sec)
Aux angular momentum 5 ... done ( 0.007 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.130 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.004 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.011 sec
Phase 2 completed in 0.016 sec
RI-Integral transformation completed in 0.147 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 25 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 33
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.009 sec)
Aux angular momentum 1 ... done ( 0.013 sec)
Aux angular momentum 2 ... done ( 0.014 sec)
Aux angular momentum 3 ... done ( 0.010 sec)
Aux angular momentum 4 ... done ( 0.008 sec)
Aux angular momentum 5 ... done ( 0.005 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.126 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.003 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.013 sec
Phase 2 completed in 0.018 sec
RI-Integral transformation completed in 0.144 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 25 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 34
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.012 sec)
Aux angular momentum 2 ... done ( 0.014 sec)
Aux angular momentum 3 ... done ( 0.010 sec)
Aux angular momentum 4 ... done ( 0.007 sec)
Aux angular momentum 5 ... done ( 0.005 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.124 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.003 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.013 sec
Phase 2 completed in 0.017 sec
RI-Integral transformation completed in 0.141 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 26 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 35
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.011 sec)
Aux angular momentum 2 ... done ( 0.014 sec)
Aux angular momentum 3 ... done ( 0.011 sec)
Aux angular momentum 4 ... done ( 0.008 sec)
Aux angular momentum 5 ... done ( 0.007 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.127 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.003 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.013 sec
Phase 2 completed in 0.017 sec
RI-Integral transformation completed in 0.145 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 29 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 36
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.012 sec)
Aux angular momentum 2 ... done ( 0.017 sec)
Aux angular momentum 3 ... done ( 0.010 sec)
Aux angular momentum 4 ... done ( 0.008 sec)
Aux angular momentum 5 ... done ( 0.007 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.129 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.004 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.011 sec
Phase 2 completed in 0.016 sec
RI-Integral transformation completed in 0.145 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 28 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 37
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.014 sec)
Aux angular momentum 2 ... done ( 0.017 sec)
Aux angular momentum 3 ... done ( 0.010 sec)
Aux angular momentum 4 ... done ( 0.008 sec)
Aux angular momentum 5 ... done ( 0.007 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.130 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.004 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.011 sec
Phase 2 completed in 0.016 sec
RI-Integral transformation completed in 0.146 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 28 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 38
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.011 sec)
Aux angular momentum 2 ... done ( 0.021 sec)
Aux angular momentum 3 ... done ( 0.015 sec)
Aux angular momentum 4 ... done ( 0.013 sec)
Aux angular momentum 5 ... done ( 0.009 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.145 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.003 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.017 sec
Phase 2 completed in 0.021 sec
RI-Integral transformation completed in 0.167 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 29 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
--------------------
MULT 2, ROOT 39
--------------------
--- Canonicalize Internal Space
--- Canonicalize External Space
Entering the RI partial transformation section
-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------
Dimension of the orbital-basis ... 88
Dimension of the aux-basis ... 377
Transformation of internal MOs ... 6- 18
Transformation of internal/external MOs... 6- 18 to 19- 87
Number Format for Storage ... Double (8 Byte)
Integral mode ... Direct
First Phase: integral generation and transformation of MO indices
Aux angular momentum 0 ... done ( 0.008 sec)
Aux angular momentum 1 ... done ( 0.014 sec)
Aux angular momentum 2 ... done ( 0.018 sec)
Aux angular momentum 3 ... done ( 0.010 sec)
Aux angular momentum 4 ... done ( 0.008 sec)
Aux angular momentum 5 ... done ( 0.007 sec)
Aux angular momentum 6 ... done ( 0.003 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.98)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 1.00)
Phase 1 completed in 0.132 sec
Second Phase: sorting and transformation of aux index
IJ-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in 0.003 sec
IA-Transformation
Memory available ... 920 MB
Max. # MO pairs treated in a batch ... 13
# of internal orbitals ... 13
# batches for internal orbitals ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 0.011 sec
Phase 2 completed in 0.016 sec
RI-Integral transformation completed in 0.148 sec
Producing A_TV integrals ... done in 0.0 sec
Resorting I_AV integrals ... done in 0.0 sec
Storing IJV as array ... done in 0.0 sec
... leaving the RI partial transformation section
D1, D2 Build ... done in 0.0 sec
D3 Build ... CI space truncated: 30 -> 30 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
D4 Build ... CI space truncated: 30 -> 29 CFGs
... RI space truncated: 30 -> 30 CFGs
...
... correcting norm (1.000000e+00)
... done in 0.0 sec
Hole densities ... done in 0.0 sec
Calc Fock ... done in 0.7 sec
Class V0_ijab,
Class Vm1_iab,
Class Vm2_ab,
at once ...
Batching the integrals (ai|v)
Max core memory to be used ... 922 MB
Memory needed per MO ... 0.0 MB
# of MOs treated in a batch ... 69
# of batches needed ... 2
... done in 0.0 sec
Class V1_ija ... done in 0.0 sec
Class V2_ij ... done in 0.0 sec
Class V0_ia ... done in 0.0 sec
Class Vm1_a ... done in 0.0 sec
Class V1_i ... done in 0.0 sec
===============================================================
NEVPT2 Results
===============================================================
*********************
MULT 4, ROOT 0
*********************
Class V0_ijab : dE = -0.309031628052
Class Vm1_iab : dE = -0.127979153000
Class Vm2_ab : dE = -0.126495500045
Class V1_ija : dE = -0.013635679363
Class V2_ij : dE = -0.003030250928
Class V0_ia : dE = -0.059496425147
Class Vm1_a : dE = -0.002269651563
Class V1_i : dE = -0.000000263461
---------------------------------------------------------------
Total Energy Correction : dE = -0.64193855155804
---------------------------------------------------------------
Reference Energy : E0 = -1456.65802212804056
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.29996067959860
---------------------------------------------------------------
*********************
MULT 4, ROOT 1
*********************
Class V0_ijab : dE = -0.309031627180
Class Vm1_iab : dE = -0.127979098038
Class Vm2_ab : dE = -0.126495481414
Class V1_ija : dE = -0.013635675980
Class V2_ij : dE = -0.003030251034
Class V0_ia : dE = -0.059496413808
Class Vm1_a : dE = -0.002269651664
Class V1_i : dE = -0.000000263368
---------------------------------------------------------------
Total Energy Correction : dE = -0.64193846248736
---------------------------------------------------------------
Reference Energy : E0 = -1456.65802208848345
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.29996055097081
---------------------------------------------------------------
*********************
MULT 4, ROOT 2
*********************
Class V0_ijab : dE = -0.309031632212
Class Vm1_iab : dE = -0.128111098373
Class Vm2_ab : dE = -0.126735961554
Class V1_ija : dE = -0.013614053017
Class V2_ij : dE = -0.003030584164
Class V0_ia : dE = -0.059488342357
Class Vm1_a : dE = -0.002272817687
Class V1_i : dE = -0.000000105692
---------------------------------------------------------------
Total Energy Correction : dE = -0.64228459505625
---------------------------------------------------------------
Reference Energy : E0 = -1456.65774930865678
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.30003390371303
---------------------------------------------------------------
*********************
MULT 4, ROOT 3
*********************
Class V0_ijab : dE = -0.309031616608
Class Vm1_iab : dE = -0.128121150914
Class Vm2_ab : dE = -0.126756024419
Class V1_ija : dE = -0.013613492397
Class V2_ij : dE = -0.003030656268
Class V0_ia : dE = -0.059488950245
Class Vm1_a : dE = -0.002273334668
Class V1_i : dE = -0.000000099690
---------------------------------------------------------------
Total Energy Correction : dE = -0.64231532520967
---------------------------------------------------------------
Reference Energy : E0 = -1456.65774719916158
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.30006252437124
---------------------------------------------------------------
*********************
MULT 4, ROOT 4
*********************
Class V0_ijab : dE = -0.309031700527
Class Vm1_iab : dE = -0.128008615567
Class Vm2_ab : dE = -0.126536233317
Class V1_ija : dE = -0.013626237538
Class V2_ij : dE = -0.003029799987
Class V0_ia : dE = -0.059488091747
Class Vm1_a : dE = -0.002267042377
Class V1_i : dE = -0.000000602731
---------------------------------------------------------------
Total Energy Correction : dE = -0.64198832379088
---------------------------------------------------------------
Reference Energy : E0 = -1456.65769204200205
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.29968036579294
---------------------------------------------------------------
*********************
MULT 4, ROOT 5
*********************
Class V0_ijab : dE = -0.309031813536
Class Vm1_iab : dE = -0.128020742843
Class Vm2_ab : dE = -0.126568735622
Class V1_ija : dE = -0.013633790500
Class V2_ij : dE = -0.003029856992
Class V0_ia : dE = -0.059495029349
Class Vm1_a : dE = -0.002269799305
Class V1_i : dE = -0.000000923756
---------------------------------------------------------------
Total Energy Correction : dE = -0.64205069190189
---------------------------------------------------------------
Reference Energy : E0 = -1456.65768304181233
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.29973373371422
---------------------------------------------------------------
*********************
MULT 4, ROOT 6
*********************
Class V0_ijab : dE = -0.309031717411
Class Vm1_iab : dE = -0.127998125167
Class Vm2_ab : dE = -0.126515416354
Class V1_ija : dE = -0.013627679283
Class V2_ij : dE = -0.003029672015
Class V0_ia : dE = -0.059487999436
Class Vm1_a : dE = -0.002266694464
Class V1_i : dE = -0.000000701688
---------------------------------------------------------------
Total Energy Correction : dE = -0.64195800581888
---------------------------------------------------------------
Reference Energy : E0 = -1456.65768240158900
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.29964040740788
---------------------------------------------------------------
*********************
MULT 4, ROOT 7
*********************
Class V0_ijab : dE = -0.309031795089
Class Vm1_iab : dE = -0.128317259345
Class Vm2_ab : dE = -0.131854423497
Class V1_ija : dE = -0.013722674998
Class V2_ij : dE = -0.008176428094
Class V0_ia : dE = -0.057200137704
Class Vm1_a : dE = -0.005628882763
Class V1_i : dE = -0.000000344099
---------------------------------------------------------------
Total Energy Correction : dE = -0.65393194559033
---------------------------------------------------------------
Reference Energy : E0 = -1456.57239746179471
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.22632940738504
---------------------------------------------------------------
*********************
MULT 4, ROOT 8
*********************
Class V0_ijab : dE = -0.309032177474
Class Vm1_iab : dE = -0.128323091548
Class Vm2_ab : dE = -0.131823889051
Class V1_ija : dE = -0.013710641289
Class V2_ij : dE = -0.008176038967
Class V0_ia : dE = -0.057182195866
Class Vm1_a : dE = -0.005615905819
Class V1_i : dE = -0.000000185698
---------------------------------------------------------------
Total Energy Correction : dE = -0.65386412571183
---------------------------------------------------------------
Reference Energy : E0 = -1456.57155418799539
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.22541831370722
---------------------------------------------------------------
*********************
MULT 4, ROOT 9
*********************
Class V0_ijab : dE = -0.309031968188
Class Vm1_iab : dE = -0.128322393428
Class Vm2_ab : dE = -0.131821189423
Class V1_ija : dE = -0.013709534843
Class V2_ij : dE = -0.008175991550
Class V0_ia : dE = -0.057180355066
Class Vm1_a : dE = -0.005614330529
Class V1_i : dE = -0.000000160811
---------------------------------------------------------------
Total Energy Correction : dE = -0.65385592383632
---------------------------------------------------------------
Reference Energy : E0 = -1456.57149064017062
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.22534656400694
---------------------------------------------------------------
*********************
MULT 2, ROOT 0
*********************
Class V0_ijab : dE = -0.309031539637
Class Vm1_iab : dE = -0.128339346075
Class Vm2_ab : dE = -0.129586422460
Class V1_ija : dE = -0.013714577586
Class V2_ij : dE = -0.003831074283
Class V0_ia : dE = -0.061405613718
Class Vm1_a : dE = -0.000640499766
Class V1_i : dE = -0.001525830844
---------------------------------------------------------------
Total Energy Correction : dE = -0.64807490436851
---------------------------------------------------------------
Reference Energy : E0 = -1456.57147305368380
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.21954795805232
---------------------------------------------------------------
*********************
MULT 2, ROOT 1
*********************
Class V0_ijab : dE = -0.309031570727
Class Vm1_iab : dE = -0.128338037770
Class Vm2_ab : dE = -0.129584304989
Class V1_ija : dE = -0.013715463937
Class V2_ij : dE = -0.003830418125
Class V0_ia : dE = -0.061407679389
Class Vm1_a : dE = -0.000640593440
Class V1_i : dE = -0.001525812499
---------------------------------------------------------------
Total Energy Correction : dE = -0.64807388087524
---------------------------------------------------------------
Reference Energy : E0 = -1456.57146566264692
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.21953954352216
---------------------------------------------------------------
*********************
MULT 2, ROOT 2
*********************
Class V0_ijab : dE = -0.309031543524
Class Vm1_iab : dE = -0.128338349526
Class Vm2_ab : dE = -0.129585152786
Class V1_ija : dE = -0.013715624870
Class V2_ij : dE = -0.003830548131
Class V0_ia : dE = -0.061407345070
Class Vm1_a : dE = -0.000640489377
Class V1_i : dE = -0.001525814947
---------------------------------------------------------------
Total Energy Correction : dE = -0.64807486823088
---------------------------------------------------------------
Reference Energy : E0 = -1456.57145539404451
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.21953026227538
---------------------------------------------------------------
*********************
MULT 2, ROOT 3
*********************
Class V0_ijab : dE = -0.309031578087
Class Vm1_iab : dE = -0.128339862686
Class Vm2_ab : dE = -0.129589665587
Class V1_ija : dE = -0.013717713839
Class V2_ij : dE = -0.003831172737
Class V0_ia : dE = -0.061406385483
Class Vm1_a : dE = -0.000639500988
Class V1_i : dE = -0.001525762609
---------------------------------------------------------------
Total Energy Correction : dE = -0.64808164201600
---------------------------------------------------------------
Reference Energy : E0 = -1456.57142166382596
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.21950330584195
---------------------------------------------------------------
*********************
MULT 2, ROOT 4
*********************
Class V0_ijab : dE = -0.309031570456
Class Vm1_iab : dE = -0.128339668842
Class Vm2_ab : dE = -0.129589177896
Class V1_ija : dE = -0.013717589692
Class V2_ij : dE = -0.003831078465
Class V0_ia : dE = -0.061406592834
Class Vm1_a : dE = -0.000639513734
Class V1_i : dE = -0.001525764464
---------------------------------------------------------------
Total Energy Correction : dE = -0.64808095638318
---------------------------------------------------------------
Reference Energy : E0 = -1456.57142017810952
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.21950113449270
---------------------------------------------------------------
*********************
MULT 2, ROOT 5
*********************
Class V0_ijab : dE = -0.309031612730
Class Vm1_iab : dE = -0.128340416656
Class Vm2_ab : dE = -0.129588950551
Class V1_ija : dE = -0.013717559776
Class V2_ij : dE = -0.003830068081
Class V0_ia : dE = -0.061407473997
Class Vm1_a : dE = -0.000638683686
Class V1_i : dE = -0.001525676177
---------------------------------------------------------------
Total Energy Correction : dE = -0.64808044165534
---------------------------------------------------------------
Reference Energy : E0 = -1456.57134358892267
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.21942403057801
---------------------------------------------------------------
*********************
MULT 2, ROOT 6
*********************
Class V0_ijab : dE = -0.309031612169
Class Vm1_iab : dE = -0.128340411409
Class Vm2_ab : dE = -0.129588938386
Class V1_ija : dE = -0.013717552277
Class V2_ij : dE = -0.003830068107
Class V0_ia : dE = -0.061407422849
Class Vm1_a : dE = -0.000638680101
Class V1_i : dE = -0.001525676224
---------------------------------------------------------------
Total Energy Correction : dE = -0.64808036152249
---------------------------------------------------------------
Reference Energy : E0 = -1456.57134353480774
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.21942389633023
---------------------------------------------------------------
*********************
MULT 2, ROOT 7
*********************
Class V0_ijab : dE = -0.309031638467
Class Vm1_iab : dE = -0.128340273790
Class Vm2_ab : dE = -0.129580471442
Class V1_ija : dE = -0.013710666831
Class V2_ij : dE = -0.003826881323
Class V0_ia : dE = -0.061408759465
Class Vm1_a : dE = -0.000638953302
Class V1_i : dE = -0.001525552368
---------------------------------------------------------------
Total Energy Correction : dE = -0.64806319698823
---------------------------------------------------------------
Reference Energy : E0 = -1456.57121100049631
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.21927419748454
---------------------------------------------------------------
*********************
MULT 2, ROOT 8
*********************
Class V0_ijab : dE = -0.309031638459
Class Vm1_iab : dE = -0.128340273782
Class Vm2_ab : dE = -0.129580542740
Class V1_ija : dE = -0.013710666934
Class V2_ij : dE = -0.003826881372
Class V0_ia : dE = -0.061408759623
Class Vm1_a : dE = -0.000638954680
Class V1_i : dE = -0.001525552502
---------------------------------------------------------------
Total Energy Correction : dE = -0.64806327009205
---------------------------------------------------------------
Reference Energy : E0 = -1456.57121099995493
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.21927427004698
---------------------------------------------------------------
*********************
MULT 2, ROOT 9
*********************
Class V0_ijab : dE = -0.309031698670
Class Vm1_iab : dE = -0.128451749019
Class Vm2_ab : dE = -0.128778962557
Class V1_ija : dE = -0.013748374961
Class V2_ij : dE = -0.000038651841
Class V0_ia : dE = -0.067196266333
Class Vm1_a : dE = -0.001940180563
Class V1_i : dE = -0.000032977822
---------------------------------------------------------------
Total Energy Correction : dE = -0.64921886176626
---------------------------------------------------------------
Reference Energy : E0 = -1456.54310210557060
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.19232096733685
---------------------------------------------------------------
*********************
MULT 2, ROOT 10
*********************
Class V0_ijab : dE = -0.309031865475
Class Vm1_iab : dE = -0.128448572760
Class Vm2_ab : dE = -0.128786470422
Class V1_ija : dE = -0.013748833602
Class V2_ij : dE = -0.000079852632
Class V0_ia : dE = -0.067148110905
Class Vm1_a : dE = -0.001937176457
Class V1_i : dE = -0.000067089234
---------------------------------------------------------------
Total Energy Correction : dE = -0.64924797148660
---------------------------------------------------------------
Reference Energy : E0 = -1456.54308294828525
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.19233091977185
---------------------------------------------------------------
*********************
MULT 2, ROOT 11
*********************
Class V0_ijab : dE = -0.309031690751
Class Vm1_iab : dE = -0.128450620454
Class Vm2_ab : dE = -0.128825849859
Class V1_ija : dE = -0.013749034614
Class V2_ij : dE = -0.000147966273
Class V0_ia : dE = -0.067066468883
Class Vm1_a : dE = -0.001932592496
Class V1_i : dE = -0.000123630150
---------------------------------------------------------------
Total Energy Correction : dE = -0.64932785347992
---------------------------------------------------------------
Reference Energy : E0 = -1456.54304366254564
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.19237151602556
---------------------------------------------------------------
*********************
MULT 2, ROOT 12
*********************
Class V0_ijab : dE = -0.309031585077
Class Vm1_iab : dE = -0.128460945993
Class Vm2_ab : dE = -0.128785622831
Class V1_ija : dE = -0.013748558813
Class V2_ij : dE = -0.000000422390
Class V0_ia : dE = -0.067239093966
Class Vm1_a : dE = -0.001943448955
Class V1_i : dE = -0.000000793219
---------------------------------------------------------------
Total Energy Correction : dE = -0.64921047124290
---------------------------------------------------------------
Reference Energy : E0 = -1456.54295188622064
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.19216235746353
---------------------------------------------------------------
*********************
MULT 2, ROOT 13
*********************
Class V0_ijab : dE = -0.309031583898
Class Vm1_iab : dE = -0.128459746204
Class Vm2_ab : dE = -0.128784822348
Class V1_ija : dE = -0.013748515672
Class V2_ij : dE = -0.000007146479
Class V0_ia : dE = -0.067231124664
Class Vm1_a : dE = -0.001943063830
Class V1_i : dE = -0.000006383933
---------------------------------------------------------------
Total Energy Correction : dE = -0.64921238702868
---------------------------------------------------------------
Reference Energy : E0 = -1456.54294672814558
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.19215911517426
---------------------------------------------------------------
*********************
MULT 2, ROOT 14
*********************
Class V0_ijab : dE = -0.309031592900
Class Vm1_iab : dE = -0.128459648657
Class Vm2_ab : dE = -0.134089761385
Class V1_ija : dE = -0.013744917488
Class V2_ij : dE = -0.011342081440
Class V0_ia : dE = -0.053778517478
Class Vm1_a : dE = -0.001130715895
Class V1_i : dE = -0.009441560939
---------------------------------------------------------------
Total Energy Correction : dE = -0.66101879618373
---------------------------------------------------------------
Reference Energy : E0 = -1456.54280117798021
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.20381997416393
---------------------------------------------------------------
*********************
MULT 2, ROOT 15
*********************
Class V0_ijab : dE = -0.309031551138
Class Vm1_iab : dE = -0.128461643452
Class Vm2_ab : dE = -0.134057367931
Class V1_ija : dE = -0.013745211276
Class V2_ij : dE = -0.011262727222
Class V0_ia : dE = -0.053873392215
Class Vm1_a : dE = -0.001136115752
Class V1_i : dE = -0.009373808764
---------------------------------------------------------------
Total Energy Correction : dE = -0.66094181774997
---------------------------------------------------------------
Reference Energy : E0 = -1456.54278791077923
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.20372972852920
---------------------------------------------------------------
*********************
MULT 2, ROOT 16
*********************
Class V0_ijab : dE = -0.309031582967
Class Vm1_iab : dE = -0.128466043655
Class Vm2_ab : dE = -0.128944646537
Class V1_ija : dE = -0.013747630162
Class V2_ij : dE = -0.000325676544
Class V0_ia : dE = -0.066850443662
Class Vm1_a : dE = -0.001921115801
Class V1_i : dE = -0.000271308505
---------------------------------------------------------------
Total Energy Correction : dE = -0.64955844783321
---------------------------------------------------------------
Reference Energy : E0 = -1456.54276201311859
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.19232046095181
---------------------------------------------------------------
*********************
MULT 2, ROOT 17
*********************
Class V0_ijab : dE = -0.309031583930
Class Vm1_iab : dE = -0.128465438776
Class Vm2_ab : dE = -0.128874432084
Class V1_ija : dE = -0.013747734458
Class V2_ij : dE = -0.000178024502
Class V0_ia : dE = -0.067025684405
Class Vm1_a : dE = -0.001931708863
Class V1_i : dE = -0.000148455516
---------------------------------------------------------------
Total Energy Correction : dE = -0.64940306253334
---------------------------------------------------------------
Reference Energy : E0 = -1456.54276196749402
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.19216503002735
---------------------------------------------------------------
*********************
MULT 2, ROOT 18
*********************
Class V0_ijab : dE = -0.309031644872
Class Vm1_iab : dE = -0.128461317447
Class Vm2_ab : dE = -0.134219556008
Class V1_ija : dE = -0.013740907187
Class V2_ij : dE = -0.011613412517
Class V0_ia : dE = -0.053453006162
Class Vm1_a : dE = -0.001103609240
Class V1_i : dE = -0.009677468392
---------------------------------------------------------------
Total Energy Correction : dE = -0.66130092182266
---------------------------------------------------------------
Reference Energy : E0 = -1456.54255916033298
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.20386008215564
---------------------------------------------------------------
*********************
MULT 2, ROOT 19
*********************
Class V0_ijab : dE = -0.309031769294
Class Vm1_iab : dE = -0.128464839690
Class Vm2_ab : dE = -0.128774063651
Class V1_ija : dE = -0.013743697730
Class V2_ij : dE = -0.000000068821
Class V0_ia : dE = -0.067231533900
Class Vm1_a : dE = -0.001946867081
Class V1_i : dE = -0.000000216164
---------------------------------------------------------------
Total Energy Correction : dE = -0.64919305632998
---------------------------------------------------------------
Reference Energy : E0 = -1456.54248429649761
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.19167735282758
---------------------------------------------------------------
*********************
MULT 2, ROOT 20
*********************
Class V0_ijab : dE = -0.309031769186
Class Vm1_iab : dE = -0.128464841716
Class Vm2_ab : dE = -0.128774135764
Class V1_ija : dE = -0.013743697152
Class V2_ij : dE = -0.000000503074
Class V0_ia : dE = -0.067231016598
Class Vm1_a : dE = -0.001946835553
Class V1_i : dE = -0.000000577818
---------------------------------------------------------------
Total Energy Correction : dE = -0.64919337686047
---------------------------------------------------------------
Reference Energy : E0 = -1456.54248429186919
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.19167766872965
---------------------------------------------------------------
*********************
MULT 2, ROOT 21
*********************
Class V0_ijab : dE = -0.309032214137
Class Vm1_iab : dE = -0.128454610456
Class Vm2_ab : dE = -0.128706520685
Class V1_ija : dE = -0.013731321178
Class V2_ij : dE = -0.000000007906
Class V0_ia : dE = -0.067221150556
Class Vm1_a : dE = -0.001951814553
Class V1_i : dE = -0.000000026765
---------------------------------------------------------------
Total Energy Correction : dE = -0.64909766623464
---------------------------------------------------------------
Reference Energy : E0 = -1456.54209679625910
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.19119446249374
---------------------------------------------------------------
*********************
MULT 2, ROOT 22
*********************
Class V0_ijab : dE = -0.309032214136
Class Vm1_iab : dE = -0.128454610466
Class Vm2_ab : dE = -0.128706519580
Class V1_ija : dE = -0.013731321177
Class V2_ij : dE = -0.000000007799
Class V0_ia : dE = -0.067221150682
Class Vm1_a : dE = -0.001951814561
Class V1_i : dE = -0.000000026679
---------------------------------------------------------------
Total Energy Correction : dE = -0.64909766508072
---------------------------------------------------------------
Reference Energy : E0 = -1456.54209679624887
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.19119446132959
---------------------------------------------------------------
*********************
MULT 2, ROOT 23
*********************
Class V0_ijab : dE = -0.309031570578
Class Vm1_iab : dE = -0.128500546150
Class Vm2_ab : dE = -0.135567443663
Class V1_ija : dE = -0.013758471132
Class V2_ij : dE = -0.013221309858
Class V0_ia : dE = -0.052063396924
Class Vm1_a : dE = -0.001374009157
Class V1_i : dE = -0.002636373396
---------------------------------------------------------------
Total Energy Correction : dE = -0.65615312085697
---------------------------------------------------------------
Reference Energy : E0 = -1456.53293510730168
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.18908822815865
---------------------------------------------------------------
*********************
MULT 2, ROOT 24
*********************
Class V0_ijab : dE = -0.309031564317
Class Vm1_iab : dE = -0.128500523992
Class Vm2_ab : dE = -0.135567089011
Class V1_ija : dE = -0.013758558350
Class V2_ij : dE = -0.013221223280
Class V0_ia : dE = -0.052063531814
Class Vm1_a : dE = -0.001374025049
Class V1_i : dE = -0.002636422670
---------------------------------------------------------------
Total Energy Correction : dE = -0.65615293848373
---------------------------------------------------------------
Reference Energy : E0 = -1456.53293461101975
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.18908754950348
---------------------------------------------------------------
*********************
MULT 2, ROOT 25
*********************
Class V0_ijab : dE = -0.309031688113
Class Vm1_iab : dE = -0.128504483512
Class Vm2_ab : dE = -0.135551633105
Class V1_ija : dE = -0.013751337661
Class V2_ij : dE = -0.013197509526
Class V0_ia : dE = -0.052083077225
Class Vm1_a : dE = -0.001372223429
Class V1_i : dE = -0.002644332532
---------------------------------------------------------------
Total Energy Correction : dE = -0.65613628510414
---------------------------------------------------------------
Reference Energy : E0 = -1456.53263404399240
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.18877032909654
---------------------------------------------------------------
*********************
MULT 2, ROOT 26
*********************
Class V0_ijab : dE = -0.309031631190
Class Vm1_iab : dE = -0.128504264285
Class Vm2_ab : dE = -0.135551482981
Class V1_ija : dE = -0.013751223336
Class V2_ij : dE = -0.013196729343
Class V0_ia : dE = -0.052084115341
Class Vm1_a : dE = -0.001372144737
Class V1_i : dE = -0.002643099958
---------------------------------------------------------------
Total Energy Correction : dE = -0.65613469117056
---------------------------------------------------------------
Reference Energy : E0 = -1456.53261672971303
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.18875142088359
---------------------------------------------------------------
*********************
MULT 2, ROOT 27
*********************
Class V0_ijab : dE = -0.309031723786
Class Vm1_iab : dE = -0.128503506755
Class Vm2_ab : dE = -0.135555500624
Class V1_ija : dE = -0.013752922828
Class V2_ij : dE = -0.013196056403
Class V0_ia : dE = -0.052086638437
Class Vm1_a : dE = -0.001372443556
Class V1_i : dE = -0.002635943752
---------------------------------------------------------------
Total Energy Correction : dE = -0.65613473614212
---------------------------------------------------------------
Reference Energy : E0 = -1456.53255516225477
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.18868989839689
---------------------------------------------------------------
*********************
MULT 2, ROOT 28
*********************
Class V0_ijab : dE = -0.309031575225
Class Vm1_iab : dE = -0.128827425212
Class Vm2_ab : dE = -0.135683279884
Class V1_ija : dE = -0.013837083314
Class V2_ij : dE = -0.008562563075
Class V0_ia : dE = -0.061002469922
Class Vm1_a : dE = -0.004090946886
Class V1_i : dE = -0.002881499410
---------------------------------------------------------------
Total Energy Correction : dE = -0.66391684292739
---------------------------------------------------------------
Reference Energy : E0 = -1456.45688422198396
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.12080106491135
---------------------------------------------------------------
*********************
MULT 2, ROOT 29
*********************
Class V0_ijab : dE = -0.309031616464
Class Vm1_iab : dE = -0.128827019646
Class Vm2_ab : dE = -0.135680356978
Class V1_ija : dE = -0.013835259988
Class V2_ij : dE = -0.008563248220
Class V0_ia : dE = -0.061001756741
Class Vm1_a : dE = -0.004088068711
Class V1_i : dE = -0.002881167856
---------------------------------------------------------------
Total Energy Correction : dE = -0.66390849460413
---------------------------------------------------------------
Reference Energy : E0 = -1456.45684887512789
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.12075736973202
---------------------------------------------------------------
*********************
MULT 2, ROOT 30
*********************
Class V0_ijab : dE = -0.309031540350
Class Vm1_iab : dE = -0.128827165184
Class Vm2_ab : dE = -0.135680410661
Class V1_ija : dE = -0.013834618707
Class V2_ij : dE = -0.008563221519
Class V0_ia : dE = -0.061001023250
Class Vm1_a : dE = -0.004088424115
Class V1_i : dE = -0.002881042242
---------------------------------------------------------------
Total Energy Correction : dE = -0.66390744602859
---------------------------------------------------------------
Reference Energy : E0 = -1456.45683087379484
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.12073831982343
---------------------------------------------------------------
*********************
MULT 2, ROOT 31
*********************
Class V0_ijab : dE = -0.309031554637
Class Vm1_iab : dE = -0.128834077587
Class Vm2_ab : dE = -0.135689263176
Class V1_ija : dE = -0.013830520581
Class V2_ij : dE = -0.008562046624
Class V0_ia : dE = -0.060995849689
Class Vm1_a : dE = -0.004096320194
Class V1_i : dE = -0.002880206152
---------------------------------------------------------------
Total Energy Correction : dE = -0.66391983863969
---------------------------------------------------------------
Reference Energy : E0 = -1456.45671663341318
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.12063647205287
---------------------------------------------------------------
*********************
MULT 2, ROOT 32
*********************
Class V0_ijab : dE = -0.309031551359
Class Vm1_iab : dE = -0.128833952934
Class Vm2_ab : dE = -0.135688780627
Class V1_ija : dE = -0.013830505845
Class V2_ij : dE = -0.008562056560
Class V0_ia : dE = -0.060995789370
Class Vm1_a : dE = -0.004096222108
Class V1_i : dE = -0.002880204669
---------------------------------------------------------------
Total Energy Correction : dE = -0.66391906347235
---------------------------------------------------------------
Reference Energy : E0 = -1456.45671614273169
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.12063520620404
---------------------------------------------------------------
*********************
MULT 2, ROOT 33
*********************
Class V0_ijab : dE = -0.309031701051
Class Vm1_iab : dE = -0.128828640117
Class Vm2_ab : dE = -0.135671161302
Class V1_ija : dE = -0.013830373846
Class V2_ij : dE = -0.008562144578
Class V0_ia : dE = -0.060998445556
Class Vm1_a : dE = -0.004092485433
Class V1_i : dE = -0.002879997994
---------------------------------------------------------------
Total Energy Correction : dE = -0.66389494987607
---------------------------------------------------------------
Reference Energy : E0 = -1456.45653724843987
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.12043219831594
---------------------------------------------------------------
*********************
MULT 2, ROOT 34
*********************
Class V0_ijab : dE = -0.309031701035
Class Vm1_iab : dE = -0.128828639845
Class Vm2_ab : dE = -0.135671137813
Class V1_ija : dE = -0.013830374044
Class V2_ij : dE = -0.008562144696
Class V0_ia : dE = -0.060998446840
Class Vm1_a : dE = -0.004092489774
Class V1_i : dE = -0.002879999558
---------------------------------------------------------------
Total Energy Correction : dE = -0.66389493360703
---------------------------------------------------------------
Reference Energy : E0 = -1456.45653724634985
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.12043217995688
---------------------------------------------------------------
*********************
MULT 2, ROOT 35
*********************
Class V0_ijab : dE = -0.309031728635
Class Vm1_iab : dE = -0.129310827879
Class Vm2_ab : dE = -0.147243689575
Class V1_ija : dE = -0.013958642093
Class V2_ij : dE = -0.023939370419
Class V0_ia : dE = -0.048662254865
Class Vm1_a : dE = -0.005778412388
Class V1_i : dE = -0.000004200885
---------------------------------------------------------------
Total Energy Correction : dE = -0.67792912673690
---------------------------------------------------------------
Reference Energy : E0 = -1456.34239927801036
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.02032840474726
---------------------------------------------------------------
*********************
MULT 2, ROOT 36
*********************
Class V0_ijab : dE = -0.309031902865
Class Vm1_iab : dE = -0.129312837093
Class Vm2_ab : dE = -0.147236819654
Class V1_ija : dE = -0.013959191403
Class V2_ij : dE = -0.023937885458
Class V0_ia : dE = -0.048661528732
Class Vm1_a : dE = -0.005785177125
Class V1_i : dE = -0.000010073919
---------------------------------------------------------------
Total Energy Correction : dE = -0.67793541624860
---------------------------------------------------------------
Reference Energy : E0 = -1456.34218087651197
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.02011629276058
---------------------------------------------------------------
*********************
MULT 2, ROOT 37
*********************
Class V0_ijab : dE = -0.309031731501
Class Vm1_iab : dE = -0.129312374121
Class Vm2_ab : dE = -0.147234492135
Class V1_ija : dE = -0.013958572430
Class V2_ij : dE = -0.023937171035
Class V0_ia : dE = -0.048660675703
Class Vm1_a : dE = -0.005786660788
Class V1_i : dE = -0.000010971728
---------------------------------------------------------------
Total Energy Correction : dE = -0.67793264944089
---------------------------------------------------------------
Reference Energy : E0 = -1456.34212776906361
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.02006041850450
---------------------------------------------------------------
*********************
MULT 2, ROOT 38
*********************
Class V0_ijab : dE = -0.309032079463
Class Vm1_iab : dE = -0.129319564052
Class Vm2_ab : dE = -0.147202661876
Class V1_ija : dE = -0.013945012497
Class V2_ij : dE = -0.023919620234
Class V0_ia : dE = -0.048660760231
Class Vm1_a : dE = -0.005808104789
Class V1_i : dE = -0.000006880317
---------------------------------------------------------------
Total Energy Correction : dE = -0.67789468345973
---------------------------------------------------------------
Reference Energy : E0 = -1456.34140404184836
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.01929872530809
---------------------------------------------------------------
*********************
MULT 2, ROOT 39
*********************
Class V0_ijab : dE = -0.309032070182
Class Vm1_iab : dE = -0.129319279570
Class Vm2_ab : dE = -0.147202619726
Class V1_ija : dE = -0.013944793467
Class V2_ij : dE = -0.023919614010
Class V0_ia : dE = -0.048661215727
Class Vm1_a : dE = -0.005807952874
Class V1_i : dE = -0.000006853724
---------------------------------------------------------------
Total Energy Correction : dE = -0.67789439927947
---------------------------------------------------------------
Reference Energy : E0 = -1456.34140213125829
---------------------------------------------------------------
Total Energy (E0+dE) : E = -1457.01929653053776
---------------------------------------------------------------
-----------------------
NEVPT2 TOTAL ENERGIES
-----------------------
# This can be used as input for the MRCI SOC block to replace
# the diagonal energies within the QDPT treatment.
# Note that multiplicty blocks must be ordered in decending order e.g. mult 5,3,1!
STATE ROOT MULT Energy/a.u. MRCI SOC BLOCK INPUT (cm**-1)
0: 0 4 -1457.299961 EDIAG[0] -319840371.650139
1: 1 4 -1457.299961 EDIAG[1] -319840371.621909
2: 2 4 -1457.300034 EDIAG[2] -319840387.720975
3: 3 4 -1457.300063 EDIAG[3] -319840394.002483
4: 4 4 -1457.299680 EDIAG[4] -319840310.128370
5: 5 4 -1457.299734 EDIAG[5] -319840321.841275
6: 6 4 -1457.299640 EDIAG[6] -319840301.358518
7: 7 4 -1457.226329 EDIAG[7] -319824211.453814
8: 8 4 -1457.225418 EDIAG[8] -319824011.491865
9: 9 4 -1457.225347 EDIAG[9] -319823995.744626
10: 0 2 -1457.219548 EDIAG[10] -319822723.097721
11: 1 2 -1457.219540 EDIAG[11] -319822721.250945
12: 2 2 -1457.219530 EDIAG[12] -319822719.213947
13: 3 2 -1457.219503 EDIAG[13] -319822713.297694
14: 4 2 -1457.219501 EDIAG[14] -319822712.821138
15: 5 2 -1457.219424 EDIAG[15] -319822695.898785
16: 6 2 -1457.219424 EDIAG[16] -319822695.869321
17: 7 2 -1457.219274 EDIAG[17] -319822663.014222
18: 8 2 -1457.219274 EDIAG[18] -319822663.030147
19: 9 2 -1457.192321 EDIAG[19] -319816747.463971
20: 10 2 -1457.192331 EDIAG[20] -319816749.648278
21: 11 2 -1457.192372 EDIAG[21] -319816758.558126
22: 12 2 -1457.192162 EDIAG[22] -319816712.653127
23: 13 2 -1457.192159 EDIAG[23] -319816711.941527
24: 14 2 -1457.203820 EDIAG[24] -319819271.204255
25: 15 2 -1457.203730 EDIAG[25] -319819251.397628
26: 16 2 -1457.192320 EDIAG[26] -319816747.352832
27: 17 2 -1457.192165 EDIAG[27] -319816713.239687
28: 18 2 -1457.203860 EDIAG[28] -319819280.006942
29: 19 2 -1457.191677 EDIAG[29] -319816606.206914
30: 20 2 -1457.191678 EDIAG[30] -319816606.276246
31: 21 2 -1457.191194 EDIAG[31] -319816500.224736
32: 22 2 -1457.191194 EDIAG[32] -319816500.224480
33: 23 2 -1457.189088 EDIAG[33] -319816037.959732
34: 24 2 -1457.189088 EDIAG[34] -319816037.810784
35: 25 2 -1457.188770 EDIAG[35] -319815968.188952
36: 26 2 -1457.188751 EDIAG[36] -319815964.039079
37: 27 2 -1457.188690 EDIAG[37] -319815950.536454
38: 28 2 -1457.120801 EDIAG[38] -319801050.659751
39: 29 2 -1457.120757 EDIAG[39] -319801041.069768
40: 30 2 -1457.120738 EDIAG[40] -319801036.888796
41: 31 2 -1457.120636 EDIAG[41] -319801014.535794
42: 32 2 -1457.120635 EDIAG[42] -319801014.257973
43: 33 2 -1457.120432 EDIAG[43] -319800969.702891
44: 34 2 -1457.120432 EDIAG[44] -319800969.698862
45: 35 2 -1457.020328 EDIAG[45] -319778999.459700
46: 36 2 -1457.020116 EDIAG[46] -319778952.906500
47: 37 2 -1457.020060 EDIAG[47] -319778940.643518
48: 38 2 -1457.019299 EDIAG[48] -319778773.471185
49: 39 2 -1457.019297 EDIAG[49] -319778772.989488
-----------------------------
NEVPT2 TRANSITION ENERGIES
------------------------------
LOWEST ROOT (ROOT 3, MULT 4) = -1457.300062524 Eh -39655.151 eV
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
1: 2 4 0.000029 0.001 6.3
2: 0 4 0.000102 0.003 22.4
3: 1 4 0.000102 0.003 22.4
4: 5 4 0.000329 0.009 72.2
5: 4 4 0.000382 0.010 83.9
6: 6 4 0.000422 0.011 92.6
7: 7 4 0.073733 2.006 16182.5
8: 8 4 0.074644 2.031 16382.5
9: 9 4 0.074716 2.033 16398.3
10: 0 2 0.080515 2.191 17670.9
11: 1 2 0.080523 2.191 17672.8
12: 2 2 0.080532 2.191 17674.8
13: 3 2 0.080559 2.192 17680.7
14: 4 2 0.080561 2.192 17681.2
15: 5 2 0.080638 2.194 17698.1
16: 6 2 0.080639 2.194 17698.1
17: 8 2 0.080788 2.198 17731.0
18: 7 2 0.080788 2.198 17731.0
19: 18 2 0.096202 2.618 21114.0
20: 14 2 0.096243 2.619 21122.8
21: 15 2 0.096333 2.621 21142.6
22: 11 2 0.107691 2.930 23635.4
23: 10 2 0.107732 2.932 23644.4
24: 9 2 0.107742 2.932 23646.5
25: 16 2 0.107742 2.932 23646.6
26: 17 2 0.107897 2.936 23680.8
27: 12 2 0.107900 2.936 23681.3
28: 13 2 0.107903 2.936 23682.1
29: 20 2 0.108385 2.949 23787.7
30: 19 2 0.108385 2.949 23787.8
31: 21 2 0.108868 2.962 23893.8
32: 22 2 0.108868 2.962 23893.8
33: 23 2 0.110974 3.020 24356.0
34: 24 2 0.110975 3.020 24356.2
35: 25 2 0.111292 3.028 24425.8
36: 26 2 0.111311 3.029 24430.0
37: 27 2 0.111373 3.031 24443.5
38: 28 2 0.179261 4.878 39343.3
39: 29 2 0.179305 4.879 39352.9
40: 30 2 0.179324 4.880 39357.1
41: 31 2 0.179426 4.882 39379.5
42: 32 2 0.179427 4.882 39379.7
43: 33 2 0.179630 4.888 39424.3
44: 34 2 0.179630 4.888 39424.3
45: 35 2 0.279734 7.612 61394.5
46: 36 2 0.279946 7.618 61441.1
47: 37 2 0.280002 7.619 61453.4
48: 38 2 0.280764 7.640 61620.5
49: 39 2 0.280766 7.640 61621.0
--------------------------------------------
NEVPT2 CORRECTION TO THE TRANSITION ENERGY
--------------------------------------------
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
1: 2 4 0.000031 0.001 6.7
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab -0.000000 -0.000 -0.0 (-0.05%)
Vm1_iab 0.000000 0.000 0.0 (0.00%)
Vm2_ab 0.000020 0.001 4.4 (65.29%)
V1_ija -0.000001 -0.000 -0.1 (-1.82%)
V2_ij 0.000000 0.000 0.0 (0.23%)
V0_ia 0.000001 0.000 0.1 (1.98%)
Vm1_a 0.000001 0.000 0.1 (1.68%)
V1_i -0.000000 -0.000 -0.0 (-0.02%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
2: 0 4 0.000377 0.010 82.7
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab -0.000000 -0.000 -0.0 (-0.00%)
Vm1_iab 0.000132 0.004 29.0 (35.02%)
Vm2_ab 0.000261 0.007 57.2 (69.15%)
V1_ija -0.000022 -0.001 -4.9 (-5.89%)
V2_ij 0.000000 0.000 0.1 (0.11%)
V0_ia -0.000007 -0.000 -1.6 (-1.98%)
Vm1_a 0.000004 0.000 0.8 (0.98%)
V1_i -0.000000 -0.000 -0.0 (-0.04%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
3: 1 4 0.000377 0.010 82.7
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab -0.000000 -0.000 -0.0 (-0.00%)
Vm1_iab 0.000132 0.004 29.0 (35.03%)
Vm2_ab 0.000261 0.007 57.2 (69.13%)
V1_ija -0.000022 -0.001 -4.9 (-5.89%)
V2_ij 0.000000 0.000 0.1 (0.11%)
V0_ia -0.000007 -0.000 -1.6 (-1.98%)
Vm1_a 0.000004 0.000 0.8 (0.98%)
V1_i -0.000000 -0.000 -0.0 (-0.04%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
4: 5 4 0.000265 0.007 58.1
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab -0.000000 -0.000 -0.0 (-0.07%)
Vm1_iab 0.000090 0.002 19.8 (34.14%)
Vm2_ab 0.000187 0.005 41.1 (70.77%)
V1_ija -0.000020 -0.001 -4.5 (-7.67%)
V2_ij 0.000001 0.000 0.2 (0.30%)
V0_ia -0.000006 -0.000 -1.3 (-2.30%)
Vm1_a 0.000004 0.000 0.8 (1.34%)
V1_i -0.000001 -0.000 -0.2 (-0.31%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
5: 4 4 0.000327 0.009 71.8
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab -0.000000 -0.000 -0.0 (-0.03%)
Vm1_iab 0.000102 0.003 22.5 (31.34%)
Vm2_ab 0.000220 0.006 48.2 (67.21%)
V1_ija -0.000013 -0.000 -2.8 (-3.90%)
V2_ij 0.000001 0.000 0.2 (0.26%)
V0_ia 0.000001 0.000 0.2 (0.26%)
Vm1_a 0.000006 0.000 1.4 (1.92%)
V1_i -0.000001 -0.000 -0.1 (-0.15%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
6: 6 4 0.000357 0.010 78.4
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab -0.000000 -0.000 -0.0 (-0.03%)
Vm1_iab 0.000113 0.003 24.8 (31.62%)
Vm2_ab 0.000241 0.007 52.8 (67.34%)
V1_ija -0.000014 -0.000 -3.1 (-3.97%)
V2_ij 0.000001 0.000 0.2 (0.28%)
V0_ia 0.000001 0.000 0.2 (0.27%)
Vm1_a 0.000007 0.000 1.5 (1.86%)
V1_i -0.000001 -0.000 -0.1 (-0.17%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
7: 7 4 -0.011617 -0.316 -2549.6
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab -0.000000 -0.000 -0.0 (0.00%)
Vm1_iab -0.000206 -0.006 -45.2 (1.77%)
Vm2_ab -0.005098 -0.139 -1119.0 (43.89%)
V1_ija -0.000109 -0.003 -24.0 (0.94%)
V2_ij -0.005146 -0.140 -1129.4 (44.30%)
V0_ia 0.002289 0.062 502.3 (-19.70%)
Vm1_a -0.003356 -0.091 -736.5 (28.89%)
V1_i -0.000000 -0.000 -0.1 (0.00%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
8: 8 4 -0.011549 -0.314 -2534.7
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab -0.000001 -0.000 -0.1 (0.00%)
Vm1_iab -0.000212 -0.006 -46.5 (1.84%)
Vm2_ab -0.005068 -0.138 -1112.3 (43.88%)
V1_ija -0.000097 -0.003 -21.3 (0.84%)
V2_ij -0.005145 -0.140 -1129.3 (44.55%)
V0_ia 0.002307 0.063 506.3 (-19.97%)
Vm1_a -0.003343 -0.091 -733.6 (28.94%)
V1_i -0.000000 -0.000 -0.0 (0.00%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
9: 9 4 -0.011541 -0.314 -2532.9
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab -0.000000 -0.000 -0.1 (0.00%)
Vm1_iab -0.000211 -0.006 -46.4 (1.83%)
Vm2_ab -0.005065 -0.138 -1111.7 (43.89%)
V1_ija -0.000096 -0.003 -21.1 (0.83%)
V2_ij -0.005145 -0.140 -1129.3 (44.58%)
V0_ia 0.002309 0.063 506.7 (-20.00%)
Vm1_a -0.003341 -0.091 -733.3 (28.95%)
V1_i -0.000000 -0.000 -0.0 (0.00%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
10: 0 2 -0.005760 -0.157 -1264.1
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab 0.000000 0.000 0.0 (-0.00%)
Vm1_iab -0.000228 -0.006 -50.1 (3.96%)
Vm2_ab -0.002830 -0.077 -621.2 (49.14%)
V1_ija -0.000101 -0.003 -22.2 (1.76%)
V2_ij -0.000800 -0.022 -175.7 (13.90%)
V0_ia -0.001917 -0.052 -420.7 (33.28%)
Vm1_a 0.001633 0.044 358.4 (-28.35%)
V1_i -0.001526 -0.042 -334.9 (26.49%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
11: 1 2 -0.005759 -0.157 -1263.9
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab 0.000000 0.000 0.0 (-0.00%)
Vm1_iab -0.000227 -0.006 -49.8 (3.94%)
Vm2_ab -0.002828 -0.077 -620.7 (49.11%)
V1_ija -0.000102 -0.003 -22.4 (1.77%)
V2_ij -0.000800 -0.022 -175.5 (13.89%)
V0_ia -0.001919 -0.052 -421.1 (33.32%)
Vm1_a 0.001633 0.044 358.3 (-28.35%)
V1_i -0.001526 -0.042 -334.9 (26.49%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
12: 2 2 -0.005760 -0.157 -1264.1
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab 0.000000 0.000 0.0 (-0.00%)
Vm1_iab -0.000227 -0.006 -49.9 (3.95%)
Vm2_ab -0.002829 -0.077 -620.9 (49.12%)
V1_ija -0.000102 -0.003 -22.4 (1.77%)
V2_ij -0.000800 -0.022 -175.6 (13.89%)
V0_ia -0.001918 -0.052 -421.0 (33.31%)
Vm1_a 0.001633 0.044 358.4 (-28.35%)
V1_i -0.001526 -0.042 -334.9 (26.49%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
13: 3 2 -0.005766 -0.157 -1265.6
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab 0.000000 0.000 0.0 (-0.00%)
Vm1_iab -0.000229 -0.006 -50.2 (3.97%)
Vm2_ab -0.002834 -0.077 -621.9 (49.14%)
V1_ija -0.000104 -0.003 -22.9 (1.81%)
V2_ij -0.000801 -0.022 -175.7 (13.88%)
V0_ia -0.001917 -0.052 -420.8 (33.25%)
Vm1_a 0.001634 0.044 358.6 (-28.33%)
V1_i -0.001526 -0.042 -334.8 (26.46%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
14: 4 2 -0.005766 -0.157 -1265.4
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab 0.000000 0.000 0.0 (-0.00%)
Vm1_iab -0.000229 -0.006 -50.2 (3.96%)
Vm2_ab -0.002833 -0.077 -621.8 (49.14%)
V1_ija -0.000104 -0.003 -22.8 (1.81%)
V2_ij -0.000800 -0.022 -175.7 (13.88%)
V0_ia -0.001918 -0.052 -420.9 (33.26%)
Vm1_a 0.001634 0.044 358.6 (-28.34%)
V1_i -0.001526 -0.042 -334.8 (26.46%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
15: 5 2 -0.005765 -0.157 -1265.3
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab 0.000000 0.000 0.0 (-0.00%)
Vm1_iab -0.000229 -0.006 -50.3 (3.98%)
Vm2_ab -0.002833 -0.077 -621.8 (49.14%)
V1_ija -0.000104 -0.003 -22.8 (1.81%)
V2_ij -0.000799 -0.022 -175.5 (13.87%)
V0_ia -0.001919 -0.052 -421.1 (33.28%)
Vm1_a 0.001635 0.044 358.8 (-28.35%)
V1_i -0.001526 -0.042 -334.8 (26.46%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
16: 6 2 -0.005765 -0.157 -1265.3
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab 0.000000 0.000 0.0 (-0.00%)
Vm1_iab -0.000229 -0.006 -50.3 (3.98%)
Vm2_ab -0.002833 -0.077 -621.8 (49.14%)
V1_ija -0.000104 -0.003 -22.8 (1.81%)
V2_ij -0.000799 -0.022 -175.5 (13.87%)
V0_ia -0.001918 -0.052 -421.1 (33.28%)
Vm1_a 0.001635 0.044 358.8 (-28.35%)
V1_i -0.001526 -0.042 -334.8 (26.46%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
17: 8 2 -0.005748 -0.156 -1261.5
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab -0.000000 -0.000 -0.0 (0.00%)
Vm1_iab -0.000229 -0.006 -50.3 (3.99%)
Vm2_ab -0.002825 -0.077 -619.9 (49.14%)
V1_ija -0.000097 -0.003 -21.3 (1.69%)
V2_ij -0.000796 -0.022 -174.8 (13.85%)
V0_ia -0.001920 -0.052 -421.3 (33.40%)
Vm1_a 0.001634 0.044 358.7 (-28.43%)
V1_i -0.001525 -0.042 -334.8 (26.54%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
18: 7 2 -0.005748 -0.156 -1261.5
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab -0.000000 -0.000 -0.0 (0.00%)
Vm1_iab -0.000229 -0.006 -50.3 (3.99%)
Vm2_ab -0.002824 -0.077 -619.9 (49.14%)
V1_ija -0.000097 -0.003 -21.3 (1.69%)
V2_ij -0.000796 -0.022 -174.8 (13.85%)
V0_ia -0.001920 -0.052 -421.3 (33.40%)
Vm1_a 0.001634 0.044 358.7 (-28.43%)
V1_i -0.001525 -0.042 -334.8 (26.54%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
19: 18 2 -0.018986 -0.517 -4166.9
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab -0.000000 -0.000 -0.0 (0.00%)
Vm1_iab -0.000350 -0.010 -76.9 (1.84%)
Vm2_ab -0.007464 -0.203 -1638.1 (39.31%)
V1_ija -0.000127 -0.003 -28.0 (0.67%)
V2_ij -0.008583 -0.234 -1883.7 (45.21%)
V0_ia 0.006036 0.164 1324.7 (-31.79%)
Vm1_a 0.001170 0.032 256.7 (-6.16%)
V1_i -0.009677 -0.263 -2123.9 (50.97%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
20: 14 2 -0.018703 -0.509 -4104.9
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab 0.000000 0.000 0.0 (-0.00%)
Vm1_iab -0.000349 -0.009 -76.5 (1.86%)
Vm2_ab -0.007334 -0.200 -1609.6 (39.21%)
V1_ija -0.000131 -0.004 -28.8 (0.70%)
V2_ij -0.008311 -0.226 -1824.1 (44.44%)
V0_ia 0.005710 0.155 1253.3 (-30.53%)
Vm1_a 0.001143 0.031 250.8 (-6.11%)
V1_i -0.009441 -0.257 -2072.2 (50.48%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
21: 15 2 -0.018626 -0.507 -4088.0
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab 0.000000 0.000 0.0 (-0.00%)
Vm1_iab -0.000351 -0.010 -76.9 (1.88%)
Vm2_ab -0.007301 -0.199 -1602.5 (39.20%)
V1_ija -0.000132 -0.004 -28.9 (0.71%)
V2_ij -0.008232 -0.224 -1806.7 (44.20%)
V0_ia 0.005616 0.153 1232.5 (-30.15%)
Vm1_a 0.001137 0.031 249.6 (-6.11%)
V1_i -0.009374 -0.255 -2057.3 (50.32%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
22: 11 2 -0.007013 -0.191 -1539.1
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab -0.000000 -0.000 -0.0 (0.00%)
Vm1_iab -0.000340 -0.009 -74.5 (4.84%)
Vm2_ab -0.002070 -0.056 -454.3 (29.52%)
V1_ija -0.000136 -0.004 -29.7 (1.93%)
V2_ij 0.002883 0.078 632.7 (-41.11%)
V0_ia -0.007578 -0.206 -1663.1 (108.06%)
Vm1_a 0.000341 0.009 74.8 (-4.86%)
V1_i -0.000124 -0.003 -27.1 (1.76%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
23: 10 2 -0.006933 -0.189 -1521.5
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab -0.000000 -0.000 -0.1 (0.00%)
Vm1_iab -0.000337 -0.009 -74.1 (4.87%)
Vm2_ab -0.002030 -0.055 -445.6 (29.29%)
V1_ija -0.000135 -0.004 -29.7 (1.95%)
V2_ij 0.002951 0.080 647.6 (-42.56%)
V0_ia -0.007659 -0.208 -1681.0 (110.48%)
Vm1_a 0.000336 0.009 73.8 (-4.85%)
V1_i -0.000067 -0.002 -14.7 (0.97%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
24: 9 2 -0.006904 -0.188 -1515.2
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab -0.000000 -0.000 -0.0 (0.00%)
Vm1_iab -0.000341 -0.009 -74.8 (4.93%)
Vm2_ab -0.002023 -0.055 -444.0 (29.30%)
V1_ija -0.000135 -0.004 -29.6 (1.95%)
V2_ij 0.002992 0.081 656.7 (-43.34%)
V0_ia -0.007707 -0.210 -1691.6 (111.64%)
Vm1_a 0.000333 0.009 73.1 (-4.83%)
V1_i -0.000033 -0.001 -7.2 (0.48%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
25: 16 2 -0.007243 -0.197 -1589.7
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab 0.000000 0.000 0.0 (-0.00%)
Vm1_iab -0.000355 -0.010 -77.9 (4.90%)
Vm2_ab -0.002189 -0.060 -480.3 (30.22%)
V1_ija -0.000134 -0.004 -29.4 (1.85%)
V2_ij 0.002705 0.074 593.7 (-37.35%)
V0_ia -0.007361 -0.200 -1615.7 (101.63%)
Vm1_a 0.000352 0.010 77.3 (-4.86%)
V1_i -0.000271 -0.007 -59.5 (3.74%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
26: 17 2 -0.007088 -0.193 -1555.6
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab 0.000000 0.000 0.0 (-0.00%)
Vm1_iab -0.000354 -0.010 -77.8 (5.00%)
Vm2_ab -0.002118 -0.058 -464.9 (29.89%)
V1_ija -0.000134 -0.004 -29.5 (1.89%)
V2_ij 0.002853 0.078 626.1 (-40.25%)
V0_ia -0.007537 -0.205 -1654.1 (106.33%)
Vm1_a 0.000342 0.009 75.0 (-4.82%)
V1_i -0.000148 -0.004 -32.6 (2.09%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
27: 12 2 -0.006895 -0.188 -1513.3
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab 0.000000 0.000 0.0 (-0.00%)
Vm1_iab -0.000350 -0.010 -76.8 (5.07%)
Vm2_ab -0.002030 -0.055 -445.4 (29.44%)
V1_ija -0.000135 -0.004 -29.6 (1.96%)
V2_ij 0.003030 0.082 665.1 (-43.95%)
V0_ia -0.007750 -0.211 -1701.0 (112.40%)
Vm1_a 0.000330 0.009 72.4 (-4.78%)
V1_i -0.000001 -0.000 -0.2 (0.01%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
28: 13 2 -0.006897 -0.188 -1513.7
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab 0.000000 0.000 0.0 (-0.00%)
Vm1_iab -0.000349 -0.009 -76.5 (5.06%)
Vm2_ab -0.002029 -0.055 -445.3 (29.42%)
V1_ija -0.000135 -0.004 -29.6 (1.96%)
V2_ij 0.003024 0.082 663.6 (-43.84%)
V0_ia -0.007742 -0.211 -1699.2 (112.25%)
Vm1_a 0.000330 0.009 72.5 (-4.79%)
V1_i -0.000006 -0.000 -1.4 (0.09%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
29: 20 2 -0.006878 -0.187 -1509.6
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab -0.000000 -0.000 -0.0 (0.00%)
Vm1_iab -0.000354 -0.010 -77.6 (5.14%)
Vm2_ab -0.002018 -0.055 -442.9 (29.34%)
V1_ija -0.000130 -0.004 -28.6 (1.89%)
V2_ij 0.003030 0.082 665.0 (-44.06%)
V0_ia -0.007742 -0.211 -1699.2 (112.56%)
Vm1_a 0.000326 0.009 71.7 (-4.75%)
V1_i -0.000000 -0.000 -0.1 (0.01%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
30: 19 2 -0.006878 -0.187 -1509.5
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab -0.000000 -0.000 -0.0 (0.00%)
Vm1_iab -0.000354 -0.010 -77.6 (5.14%)
Vm2_ab -0.002018 -0.055 -442.9 (29.34%)
V1_ija -0.000130 -0.004 -28.6 (1.89%)
V2_ij 0.003031 0.082 665.1 (-44.06%)
V0_ia -0.007743 -0.211 -1699.3 (112.57%)
Vm1_a 0.000326 0.009 71.7 (-4.75%)
V1_i -0.000000 -0.000 -0.0 (0.00%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
31: 21 2 -0.006782 -0.185 -1488.6
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab -0.000001 -0.000 -0.1 (0.01%)
Vm1_iab -0.000344 -0.009 -75.4 (5.06%)
Vm2_ab -0.001950 -0.053 -428.1 (28.76%)
V1_ija -0.000118 -0.003 -25.9 (1.74%)
V2_ij 0.003031 0.082 665.2 (-44.68%)
V0_ia -0.007732 -0.210 -1697.0 (114.00%)
Vm1_a 0.000322 0.009 70.6 (-4.74%)
V1_i 0.000000 0.000 0.0 (-0.00%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
32: 22 2 -0.006782 -0.185 -1488.6
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab -0.000001 -0.000 -0.1 (0.01%)
Vm1_iab -0.000344 -0.009 -75.4 (5.06%)
Vm2_ab -0.001950 -0.053 -428.1 (28.76%)
V1_ija -0.000118 -0.003 -25.9 (1.74%)
V2_ij 0.003031 0.082 665.2 (-44.68%)
V0_ia -0.007732 -0.210 -1697.0 (114.00%)
Vm1_a 0.000322 0.009 70.6 (-4.74%)
V1_i 0.000000 0.000 0.0 (-0.00%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
33: 23 2 -0.013838 -0.377 -3037.0
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab 0.000000 0.000 0.0 (-0.00%)
Vm1_iab -0.000389 -0.011 -85.5 (2.81%)
Vm2_ab -0.008811 -0.240 -1933.9 (63.68%)
V1_ija -0.000145 -0.004 -31.8 (1.05%)
V2_ij -0.010191 -0.277 -2236.6 (73.64%)
V0_ia 0.007426 0.202 1629.7 (-53.66%)
Vm1_a 0.000899 0.024 197.4 (-6.50%)
V1_i -0.002636 -0.072 -578.6 (19.05%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
34: 24 2 -0.013838 -0.377 -3037.0
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab 0.000000 0.000 0.0 (-0.00%)
Vm1_iab -0.000389 -0.011 -85.5 (2.81%)
Vm2_ab -0.008811 -0.240 -1933.8 (63.67%)
V1_ija -0.000145 -0.004 -31.8 (1.05%)
V2_ij -0.010191 -0.277 -2236.6 (73.64%)
V0_ia 0.007425 0.202 1629.7 (-53.66%)
Vm1_a 0.000899 0.024 197.4 (-6.50%)
V1_i -0.002636 -0.072 -578.6 (19.05%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
35: 25 2 -0.013821 -0.376 -3033.4
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab -0.000000 -0.000 -0.0 (0.00%)
Vm1_iab -0.000393 -0.011 -86.3 (2.85%)
Vm2_ab -0.008796 -0.239 -1930.4 (63.64%)
V1_ija -0.000138 -0.004 -30.3 (1.00%)
V2_ij -0.010167 -0.277 -2231.4 (73.56%)
V0_ia 0.007406 0.202 1625.4 (-53.58%)
Vm1_a 0.000901 0.025 197.8 (-6.52%)
V1_i -0.002644 -0.072 -580.3 (19.13%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
36: 26 2 -0.013819 -0.376 -3033.0
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab -0.000000 -0.000 -0.0 (0.00%)
Vm1_iab -0.000393 -0.011 -86.3 (2.85%)
Vm2_ab -0.008795 -0.239 -1930.4 (63.65%)
V1_ija -0.000138 -0.004 -30.2 (1.00%)
V2_ij -0.010166 -0.277 -2231.2 (73.56%)
V0_ia 0.007405 0.201 1625.2 (-53.58%)
Vm1_a 0.000901 0.025 197.8 (-6.52%)
V1_i -0.002643 -0.072 -580.1 (19.13%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
37: 27 2 -0.013819 -0.376 -3033.0
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab -0.000000 -0.000 -0.0 (0.00%)
Vm1_iab -0.000392 -0.011 -86.1 (2.84%)
Vm2_ab -0.008799 -0.239 -1931.3 (63.67%)
V1_ija -0.000139 -0.004 -30.6 (1.01%)
V2_ij -0.010165 -0.277 -2231.0 (73.56%)
V0_ia 0.007402 0.201 1624.6 (-53.56%)
Vm1_a 0.000901 0.025 197.7 (-6.52%)
V1_i -0.002636 -0.072 -578.5 (19.07%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
38: 28 2 -0.021602 -0.588 -4741.0
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab 0.000000 0.000 0.0 (-0.00%)
Vm1_iab -0.000716 -0.019 -157.2 (3.32%)
Vm2_ab -0.008927 -0.243 -1959.3 (41.33%)
V1_ija -0.000224 -0.006 -49.1 (1.04%)
V2_ij -0.005532 -0.151 -1214.1 (25.61%)
V0_ia -0.001514 -0.041 -332.2 (7.01%)
Vm1_a -0.001818 -0.049 -398.9 (8.41%)
V1_i -0.002881 -0.078 -632.4 (13.34%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
39: 29 2 -0.021593 -0.588 -4739.2
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab 0.000000 0.000 0.0 (-0.00%)
Vm1_iab -0.000716 -0.019 -157.1 (3.32%)
Vm2_ab -0.008924 -0.243 -1958.7 (41.33%)
V1_ija -0.000222 -0.006 -48.7 (1.03%)
V2_ij -0.005533 -0.151 -1214.3 (25.62%)
V0_ia -0.001513 -0.041 -332.0 (7.01%)
Vm1_a -0.001815 -0.049 -398.3 (8.40%)
V1_i -0.002881 -0.078 -632.3 (13.34%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
40: 30 2 -0.021592 -0.588 -4738.9
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab 0.000000 0.000 0.0 (-0.00%)
Vm1_iab -0.000716 -0.019 -157.2 (3.32%)
Vm2_ab -0.008924 -0.243 -1958.7 (41.33%)
V1_ija -0.000221 -0.006 -48.5 (1.02%)
V2_ij -0.005533 -0.151 -1214.3 (25.62%)
V0_ia -0.001512 -0.041 -331.9 (7.00%)
Vm1_a -0.001815 -0.049 -398.4 (8.41%)
V1_i -0.002881 -0.078 -632.3 (13.34%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
41: 31 2 -0.021605 -0.588 -4741.6
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab 0.000000 0.000 0.0 (-0.00%)
Vm1_iab -0.000723 -0.020 -158.7 (3.35%)
Vm2_ab -0.008933 -0.243 -1960.6 (41.35%)
V1_ija -0.000217 -0.006 -47.6 (1.00%)
V2_ij -0.005531 -0.151 -1214.0 (25.60%)
V0_ia -0.001507 -0.041 -330.7 (6.97%)
Vm1_a -0.001823 -0.050 -400.1 (8.44%)
V1_i -0.002880 -0.078 -632.1 (13.33%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
42: 32 2 -0.021604 -0.588 -4741.5
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab 0.000000 0.000 0.0 (-0.00%)
Vm1_iab -0.000723 -0.020 -158.6 (3.35%)
Vm2_ab -0.008933 -0.243 -1960.5 (41.35%)
V1_ija -0.000217 -0.006 -47.6 (1.00%)
V2_ij -0.005531 -0.151 -1214.0 (25.60%)
V0_ia -0.001507 -0.041 -330.7 (6.97%)
Vm1_a -0.001823 -0.050 -400.1 (8.44%)
V1_i -0.002880 -0.078 -632.1 (13.33%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
43: 33 2 -0.021580 -0.587 -4736.2
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab -0.000000 -0.000 -0.0 (0.00%)
Vm1_iab -0.000718 -0.020 -157.5 (3.33%)
Vm2_ab -0.008915 -0.243 -1956.6 (41.31%)
V1_ija -0.000217 -0.006 -47.6 (1.01%)
V2_ij -0.005531 -0.151 -1214.0 (25.63%)
V0_ia -0.001509 -0.041 -331.3 (7.00%)
Vm1_a -0.001819 -0.050 -399.3 (8.43%)
V1_i -0.002880 -0.078 -632.1 (13.35%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
44: 34 2 -0.021580 -0.587 -4736.2
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab -0.000000 -0.000 -0.0 (0.00%)
Vm1_iab -0.000718 -0.020 -157.5 (3.33%)
Vm2_ab -0.008915 -0.243 -1956.6 (41.31%)
V1_ija -0.000217 -0.006 -47.6 (1.01%)
V2_ij -0.005531 -0.151 -1214.0 (25.63%)
V0_ia -0.001509 -0.041 -331.3 (7.00%)
Vm1_a -0.001819 -0.050 -399.3 (8.43%)
V1_i -0.002880 -0.078 -632.1 (13.35%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
45: 35 2 -0.035614 -0.969 -7816.3
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab -0.000000 -0.000 -0.0 (0.00%)
Vm1_iab -0.001200 -0.033 -263.3 (3.37%)
Vm2_ab -0.020488 -0.557 -4496.5 (57.53%)
V1_ija -0.000345 -0.009 -75.8 (0.97%)
V2_ij -0.020909 -0.569 -4588.9 (58.71%)
V0_ia 0.010827 0.295 2376.2 (-30.40%)
Vm1_a -0.003505 -0.095 -769.3 (9.84%)
V1_i -0.000004 -0.000 -0.9 (0.01%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
46: 36 2 -0.035620 -0.969 -7817.7
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab -0.000000 -0.000 -0.1 (0.00%)
Vm1_iab -0.001202 -0.033 -263.8 (3.37%)
Vm2_ab -0.020481 -0.557 -4495.0 (57.50%)
V1_ija -0.000346 -0.009 -75.9 (0.97%)
V2_ij -0.020907 -0.569 -4588.6 (58.70%)
V0_ia 0.010827 0.295 2376.3 (-30.40%)
Vm1_a -0.003512 -0.096 -770.8 (9.86%)
V1_i -0.000010 -0.000 -2.2 (0.03%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
47: 37 2 -0.035617 -0.969 -7817.1
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab -0.000000 -0.000 -0.0 (0.00%)
Vm1_iab -0.001201 -0.033 -263.6 (3.37%)
Vm2_ab -0.020478 -0.557 -4494.5 (57.50%)
V1_ija -0.000345 -0.009 -75.7 (0.97%)
V2_ij -0.020907 -0.569 -4588.4 (58.70%)
V0_ia 0.010828 0.295 2376.5 (-30.40%)
Vm1_a -0.003513 -0.096 -771.1 (9.86%)
V1_i -0.000011 -0.000 -2.4 (0.03%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
48: 38 2 -0.035579 -0.968 -7808.8
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab -0.000000 -0.000 -0.1 (0.00%)
Vm1_iab -0.001208 -0.033 -265.2 (3.40%)
Vm2_ab -0.020447 -0.556 -4487.5 (57.47%)
V1_ija -0.000332 -0.009 -72.8 (0.93%)
V2_ij -0.020889 -0.568 -4584.6 (58.71%)
V0_ia 0.010828 0.295 2376.5 (-30.43%)
Vm1_a -0.003535 -0.096 -775.8 (9.93%)
V1_i -0.000007 -0.000 -1.5 (0.02%)
STATE ROOT MULT DE/a.u. DE/eV DE/cm**-1
49: 39 2 -0.035579 -0.968 -7808.7
Class DE/a.u. DE/eV DE/cm**-1
V0_ijab -0.000000 -0.000 -0.1 (0.00%)
Vm1_iab -0.001208 -0.033 -265.2 (3.40%)
Vm2_ab -0.020447 -0.556 -4487.5 (57.47%)
V1_ija -0.000331 -0.009 -72.7 (0.93%)
V2_ij -0.020889 -0.568 -4584.6 (58.71%)
V0_ia 0.010828 0.295 2376.4 (-30.43%)
Vm1_a -0.003535 -0.096 -775.8 (9.93%)
V1_i -0.000007 -0.000 -1.5 (0.02%)
--------------
TIMINGS NEVPT2
--------------
Sum of individual times ... 95.9 sec (100.0%)
Integraltransformation ... 8.2 sec ( 8.6%)
Building Fock and alike ... 37.1 sec ( 38.7%)
Building D2,D1 ... 0.0 sec ( 0.0%)
Building D3 ... 0.1 sec ( 0.1%)
Building D4 ... 0.8 sec ( 0.9%)
All densities ... 0.9 sec ( 1.0%)
Hole Densities ... 0.0 sec ( 0.0%)
Re-Canonicalization ... 46.8 sec ( 48.9%)
Classes Vijab,Viab and Vab ... 1.2 sec ( 1.3%)
Class Vija ... 0.2 sec ( 0.2%)
Class Vij ... 0.1 sec ( 0.1%)
Class Via ... 0.4 sec ( 0.4%)
Class Va ... 0.4 sec ( 0.4%)
Class Vi ... 0.5 sec ( 0.5%)
All Classes ... 2.7 sec ( 2.8%)
-------------------------------------------------------------
Forming the transition density ... done in 0.041962 sec
-------------------------------------------------------------
==========================================
CASSCF UV, CD spectra and dipole moments
==========================================
-------------------
ABSORPTION SPECTRUM
-------------------
Center of mass = ( 1.7987, -0.0000, -0.0000)
Nuclear contribution to the dipole moment = 11.245106, -0.000521, -0.001511 au
Calculating the dipole integrals ... done
Transforming integrals ... done
Calculating the Linear Momentum integrals ... done
Transforming integrals ... done
Calculating the Angular Momentum integrals ... done
Transforming integrals ... done
Ground state mult: 4
Ground state block: 0
Ground state root: 0
------------------------------------------------------------------------------------------
ABSORPTION SPECTRUM
------------------------------------------------------------------------------------------
States Energy Wavelength fosc T2 TX TY TZ
(cm-1) (nm) (D**2) (D) (D) (D)
------------------------------------------------------------------------------------------
0( 0)-> 1( 0) 4 0.0 1151837308.4 0.000000000 0.00000 0.00000 -0.00000 0.00000
0( 0)-> 2( 0) 4 59.9 167009.2 0.000000000 0.00000 0.00000 0.00106 0.00000
0( 0)-> 3( 0) 4 60.3 165727.8 0.000000000 0.00000 0.00000 0.00000 0.00102
0( 0)-> 4( 0) 4 72.4 138034.8 0.000000000 0.00000 -0.00009 0.00000 -0.00000
0( 0)-> 5( 0) 4 74.4 134371.0 0.000000000 0.00000 0.00000 0.00010 -0.00000
0( 0)-> 6( 0) 4 74.6 134117.8 0.000000000 0.00000 -0.00000 -0.00000 0.00000
0( 0)-> 7( 0) 4 18792.4 532.1 0.000000000 0.00000 0.00000 0.00002 -0.00000
0( 0)-> 8( 0) 4 18977.5 526.9 0.000000000 0.00000 0.00000 0.00000 0.00000
0( 0)-> 9( 0) 4 18991.5 526.6 0.000000000 0.00000 0.00004 0.00000 -0.00000
------------------------------------------------------------------------------------------
------------------------------------------------------------------------------
CD SPECTRUM
------------------------------------------------------------------------------
States Energy Wavelength R*T RX RY RZ
(cm-1) (nm) (1e40*sgs) (au) (au) (au)
------------------------------------------------------------------------------
0( 0)-> 1( 0) 4 0.0 1151837308.4 0.00000 1.49902 0.00021 0.00006
0( 0)-> 2( 0) 4 59.9 167009.2 0.00000 0.00003 0.00007 -0.63551
0( 0)-> 3( 0) 4 60.3 165727.8 -0.00000 -0.00008 0.58575 -0.00003
0( 0)-> 4( 0) 4 72.4 138034.8 -0.00000 0.00005 -0.00017 -0.00003
0( 0)-> 5( 0) 4 74.4 134371.0 0.00000 -0.00045 -0.00002 -0.05656
0( 0)-> 6( 0) 4 74.6 134117.8 0.00000 -0.02879 0.00007 0.00072
0( 0)-> 7( 0) 4 18792.4 532.1 0.00000 0.00000 -0.00000 -0.00010
0( 0)-> 8( 0) 4 18977.5 526.9 0.00000 0.00033 0.00000 -0.00000
0( 0)-> 9( 0) 4 18991.5 526.6 -0.00000 -0.00000 -0.00000 -0.00000
------------------------------------------------------------------------------
------------------------------------------------------------------------------
DIPOLE MOMENTS
------------------------------------------------------------------------------
Root Block TX TY TZ |T|
(Debye) (Debye) (Debye) (Debye)
------------------------------------------------------------------------------
0 0 -6.29743 -0.00090 -0.00279 6.29744
=====================================================================
CASSCF (NEVPT2 diagonal energies) UV, CD spectra and dipole moments
=====================================================================
-------------------
ABSORPTION SPECTRUM
-------------------
Center of mass = ( 1.7987, -0.0000, -0.0000)
Nuclear contribution to the dipole moment = 11.245106, -0.000521, -0.001511 au
Calculating the dipole integrals ... done
Transforming integrals ... done
Calculating the Linear Momentum integrals ... done
Transforming integrals ... done
Calculating the Angular Momentum integrals ... done
Transforming integrals ... done
Ground state mult: 4
Ground state block: 0
Ground state root: 3
------------------------------------------------------------------------------------------
ABSORPTION SPECTRUM
------------------------------------------------------------------------------------------
States Energy Wavelength fosc T2 TX TY TZ
(cm-1) (nm) (D**2) (D) (D) (D)
------------------------------------------------------------------------------------------
3( 0)-> 2( 0) 4 6.3 1591974.3 0.000000000 0.00000 -0.00000 0.00000 -0.00000
3( 0)-> 0( 0) 4 22.4 447380.4 0.000000000 0.00000 0.00000 0.00000 0.00102
3( 0)-> 1( 0) 4 22.4 446816.1 0.000000000 0.00000 -0.00000 -0.00107 -0.00000
3( 0)-> 5( 0) 4 72.2 138578.6 0.000000000 0.00000 0.00000 -0.00000 0.00000
3( 0)-> 4( 0) 4 83.9 119226.3 0.000000000 0.00000 0.00000 -0.00000 0.00008
3( 0)-> 6( 0) 4 92.6 107940.1 0.000000000 0.00000 -0.00000 -0.00010 -0.00000
3( 0)-> 7( 0) 4 16182.5 617.9 0.000000000 0.00000 -0.00000 0.00000 0.00000
3( 0)-> 8( 0) 4 16382.5 610.4 0.000000018 0.00000 0.00000 0.00152 0.00000
3( 0)-> 9( 0) 4 16398.3 609.8 0.000000019 0.00000 -0.00000 0.00000 -0.00157
------------------------------------------------------------------------------------------
------------------------------------------------------------------------------
CD SPECTRUM
------------------------------------------------------------------------------
States Energy Wavelength R*T RX RY RZ
(cm-1) (nm) (1e40*sgs) (au) (au) (au)
------------------------------------------------------------------------------
3( 0)-> 2( 0) 4 6.3 1591974.3 -0.00000 0.98866 0.00031 0.00053
3( 0)-> 0( 0) 4 22.4 447380.4 0.00000 0.00008 -0.58575 0.00003
3( 0)-> 1( 0) 4 22.4 446816.1 -0.00000 0.00003 0.00007 -0.63500
3( 0)-> 5( 0) 4 72.2 138578.6 0.00000 0.15017 -0.00046 -0.01255
3( 0)-> 4( 0) 4 83.9 119226.3 0.00001 0.00003 -0.80899 -0.00024
3( 0)-> 6( 0) 4 92.6 107940.1 -0.00001 -0.00222 0.00041 -0.77087
3( 0)-> 7( 0) 4 16182.5 617.9 -0.00000 0.00023 -0.00000 0.00000
3( 0)-> 8( 0) 4 16382.5 610.4 0.00000 0.00000 0.00000 -0.00407
3( 0)-> 9( 0) 4 16398.3 609.8 -0.00000 0.00000 -0.00385 -0.00000
------------------------------------------------------------------------------
------------------------------------------------------------------------------
DIPOLE MOMENTS
------------------------------------------------------------------------------
Root Block TX TY TZ |T|
(Debye) (Debye) (Debye) (Debye)
------------------------------------------------------------------------------
3 0 -6.29743 -0.00090 -0.00279 6.29743
==============================
CASSCF RELATIVISTIC PROPERTIES
==============================
Order 0 0 0 0 1 1
MS *2 3 1 -1 -3 1 -1
Mult 4 4 4 4 2 2
irrep 0 0 0 0 0 0
Calculating SOCInts
Loading the effective charges ... done
Entering the SOC calc. section ...
------------------------------------------------------------------------------
ORCA SPIN-ORBIT COUPLING CALCULATION
------------------------------------------------------------------------------
GBW file ... CoOH2.gbw
Input density ... CoOH2.scfp
Output integrals ... CoOH2
Operator type ... Mean-field/Effective potential
One-Electron Terms ... 1
Coulomb Contribution ... 2
Exchange Contribution ... 3
Correlation Contribution ... 0
Maximum number of centers ... 4
Setting up the integration grid ... done
Evaluating density on the grid ... (NumEl= 34.997870) done
Evaluating Coulomb term semi-analytically ... done
One-Center Exchange (+SOO) ... done
Evaluating the spin-orbit operator ... done
.... returned from the SOC program
----------------------------------
QDPT WITH CASSCF DIAGONAL ENERGIES
----------------------------------
----------------------------------------------------------------------------
CALCULATED REDUCED SOC MATRIX ELEMENTS
----------------------------------------------------------------------------
Block Root <I|Lx S |J> <I|Ly S |J> <I|Lz S |J>
I(Mult) J(Mult) I J cm-1 cm-1 cm-1
----------------------------------------------------------------------------
0( 4) 0( 4) 0 0 -0.00 -0.00 -0.00
0( 4) 0( 4) 1 0 -1602.49 -0.22 -0.06
0( 4) 0( 4) 1 1 0.00 -0.00 0.00
0( 4) 0( 4) 2 0 -0.03 -0.08 680.60
0( 4) 0( 4) 2 1 0.08 -628.15 0.02
0( 4) 0( 4) 2 2 0.00 0.00 -0.00
0( 4) 0( 4) 3 0 0.08 -627.37 0.03
0( 4) 0( 4) 3 1 0.04 0.07 -680.06
0( 4) 0( 4) 3 2 1056.68 0.33 0.57
0( 4) 0( 4) 3 3 -0.00 0.00 -0.00
0( 4) 0( 4) 4 0 -0.05 0.18 0.03
0( 4) 0( 4) 4 1 35.77 -0.02 0.20
0( 4) 0( 4) 4 2 -0.20 -0.47 1011.09
0( 4) 0( 4) 4 3 -0.03 866.20 0.26
0( 4) 0( 4) 4 4 0.00 -0.00 0.00
0( 4) 0( 4) 5 0 0.48 0.02 60.57
0( 4) 0( 4) 5 1 0.05 -55.70 0.04
0( 4) 0( 4) 5 2 -0.09 -10.85 0.70
0( 4) 0( 4) 5 3 -160.49 0.49 13.44
0( 4) 0( 4) 5 4 8.50 -1.03 1170.22
0( 4) 0( 4) 5 5 -0.00 0.00 0.00
0( 4) 0( 4) 6 0 30.78 -0.07 -0.77
0( 4) 0( 4) 6 1 0.05 0.71 -0.09
0( 4) 0( 4) 6 2 0.18 -658.23 -0.19
0( 4) 0( 4) 6 3 2.38 -0.43 825.31
0( 4) 0( 4) 6 4 535.30 1.08 -19.08
0( 4) 0( 4) 6 5 0.66 -1424.11 -1.30
0( 4) 0( 4) 6 6 -0.00 -0.00 0.00
0( 4) 0( 4) 7 0 -0.00 0.00 0.17
0( 4) 0( 4) 7 1 0.00 -0.11 0.00
0( 4) 0( 4) 7 2 -0.00 0.00 0.00
0( 4) 0( 4) 7 3 -0.24 0.00 -0.00
0( 4) 0( 4) 7 4 0.00 0.00 -4.74
0( 4) 0( 4) 7 5 0.00 -0.07 -0.00
0( 4) 0( 4) 7 6 0.00 -4.47 -0.00
0( 4) 0( 4) 7 7 -0.00 0.00 0.00
0( 4) 0( 4) 8 0 -0.36 -0.00 0.00
0( 4) 0( 4) 8 1 -0.00 -0.00 -0.00
0( 4) 0( 4) 8 2 0.00 -3.14 -0.00
0( 4) 0( 4) 8 3 -0.00 -0.00 4.03
0( 4) 0( 4) 8 4 0.20 0.00 -0.00
0( 4) 0( 4) 8 5 0.00 -4.15 -0.00
0( 4) 0( 4) 8 6 -0.00 0.07 0.00
0( 4) 0( 4) 8 7 -0.08 534.75 0.51
0( 4) 0( 4) 8 8 0.00 -0.00 0.00
0( 4) 0( 4) 9 0 0.00 0.00 0.00
0( 4) 0( 4) 9 1 -0.38 -0.00 0.00
0( 4) 0( 4) 9 2 -0.00 -0.00 4.67
0( 4) 0( 4) 9 3 -0.00 3.80 0.00
0( 4) 0( 4) 9 4 -0.00 -0.00 0.00
0( 4) 0( 4) 9 5 -0.01 0.00 -3.25
0( 4) 0( 4) 9 6 -0.42 0.00 0.05
0( 4) 0( 4) 9 7 -0.04 -0.51 534.74
0( 4) 0( 4) 9 8 -534.47 -0.08 -0.04
0( 4) 0( 4) 9 9 -0.00 -0.00 0.00
0( 4) 1( 2) 0 0 -0.00 -6.44 -0.00
0( 4) 1( 2) 0 1 0.00 0.03 0.01
0( 4) 1( 2) 0 2 0.28 -0.02 0.03
0( 4) 1( 2) 0 3 0.06 0.00 -160.23
0( 4) 1( 2) 0 4 -0.05 167.26 0.01
0( 4) 1( 2) 0 5 -0.14 -0.01 0.00
0( 4) 1( 2) 0 6 599.22 0.10 0.06
0( 4) 1( 2) 0 7 0.05 0.47 -841.76
0( 4) 1( 2) 0 8 -0.12 848.80 0.48
0( 4) 1( 2) 0 9 0.00 -0.00 -0.19
0( 4) 1( 2) 0 10 0.03 -0.00 0.00
0( 4) 1( 2) 0 11 -0.00 0.00 0.00
0( 4) 1( 2) 0 12 0.00 0.88 -0.00
0( 4) 1( 2) 0 13 0.00 0.00 0.59
0( 4) 1( 2) 0 14 0.00 -0.00 -0.00
0( 4) 1( 2) 0 15 2.55 -0.00 0.00
0( 4) 1( 2) 0 16 -4.72 -0.00 0.00
0( 4) 1( 2) 0 17 -0.00 0.00 -0.00
0( 4) 1( 2) 0 18 0.00 -0.00 -3.06
0( 4) 1( 2) 0 19 -0.00 3.22 0.00
0( 4) 1( 2) 0 20 -0.00 -0.00 3.82
0( 4) 1( 2) 0 21 -0.19 0.00 -0.00
0( 4) 1( 2) 0 22 0.02 0.00 0.00
0( 4) 1( 2) 0 23 -0.13 946.13 -0.41
0( 4) 1( 2) 0 24 -0.04 0.44 930.31
0( 4) 1( 2) 0 25 31.22 -0.01 0.03
0( 4) 1( 2) 0 26 0.05 -0.03 -0.01
0( 4) 1( 2) 0 27 -0.01 4.50 0.00
0( 4) 1( 2) 0 28 0.00 0.00 -0.53
0( 4) 1( 2) 0 29 1.99 -0.00 0.01
0( 4) 1( 2) 0 30 -0.00 0.01 0.01
0( 4) 1( 2) 0 31 0.04 -173.78 0.30
0( 4) 1( 2) 0 32 -0.03 0.25 189.92
0( 4) 1( 2) 0 33 2.17 0.01 -0.01
0( 4) 1( 2) 0 34 460.73 0.07 0.03
0( 4) 1( 2) 0 35 -0.00 0.67 0.00
0( 4) 1( 2) 0 36 0.01 -0.01 -0.00
0( 4) 1( 2) 0 37 -8.01 0.00 -0.01
0( 4) 1( 2) 0 38 0.01 0.08 -243.09
0( 4) 1( 2) 0 39 0.03 -247.68 -0.09
0( 4) 1( 2) 1 0 0.00 -0.00 -5.01
0( 4) 1( 2) 1 1 -2.01 -0.01 0.02
0( 4) 1( 2) 1 2 -0.00 -0.03 -0.01
0( 4) 1( 2) 1 3 -0.05 165.13 0.01
0( 4) 1( 2) 1 4 -0.06 -0.00 162.68
0( 4) 1( 2) 1 5 599.17 0.10 0.06
0( 4) 1( 2) 1 6 0.14 0.01 -0.00
0( 4) 1( 2) 1 7 0.12 -848.79 -0.48
0( 4) 1( 2) 1 8 0.05 0.47 -841.75
0( 4) 1( 2) 1 9 -0.00 0.21 -0.00
0( 4) 1( 2) 1 10 -0.00 -0.00 -0.00
0( 4) 1( 2) 1 11 0.03 -0.00 0.00
0( 4) 1( 2) 1 12 0.00 0.00 0.64
0( 4) 1( 2) 1 13 -0.00 -0.84 0.00
0( 4) 1( 2) 1 14 -2.18 0.00 -0.00
0( 4) 1( 2) 1 15 0.00 -0.00 -0.00
0( 4) 1( 2) 1 16 0.00 -0.00 0.00
0( 4) 1( 2) 1 17 -4.84 -0.00 0.00
0( 4) 1( 2) 1 18 -0.00 3.13 -0.00
0( 4) 1( 2) 1 19 0.00 0.00 -3.80
0( 4) 1( 2) 1 20 -0.00 3.20 0.00
0( 4) 1( 2) 1 21 -0.02 -0.00 -0.00
0( 4) 1( 2) 1 22 -0.19 0.00 -0.00
0( 4) 1( 2) 1 23 -0.04 0.44 931.27
0( 4) 1( 2) 1 24 0.13 -945.26 0.41
0( 4) 1( 2) 1 25 0.04 -0.03 -0.01
0( 4) 1( 2) 1 26 -28.95 0.01 -0.03
0( 4) 1( 2) 1 27 -0.01 0.00 5.92
0( 4) 1( 2) 1 28 -0.00 0.39 -0.00
0( 4) 1( 2) 1 29 0.00 -0.01 -0.00
0( 4) 1( 2) 1 30 2.48 -0.00 0.01
0( 4) 1( 2) 1 31 0.03 -0.25 -188.98
0( 4) 1( 2) 1 32 0.04 -174.72 0.30
0( 4) 1( 2) 1 33 460.76 0.07 0.03
0( 4) 1( 2) 1 34 -2.17 -0.01 0.01
0( 4) 1( 2) 1 35 -0.00 0.00 1.03
0( 4) 1( 2) 1 36 -7.43 0.00 -0.01
0( 4) 1( 2) 1 37 -0.01 0.01 0.00
0( 4) 1( 2) 1 38 -0.03 247.45 0.09
0( 4) 1( 2) 1 39 0.01 0.08 -243.35
0( 4) 1( 2) 2 0 -25.54 0.01 -0.10
0( 4) 1( 2) 2 1 0.13 -0.05 197.42
0( 4) 1( 2) 2 2 0.02 -348.77 -0.16
0( 4) 1( 2) 2 3 -0.01 -0.17 0.05
0( 4) 1( 2) 2 4 -782.71 -0.09 0.03
0( 4) 1( 2) 2 5 -0.10 -0.18 715.97
0( 4) 1( 2) 2 6 -0.13 740.78 0.22
0( 4) 1( 2) 2 7 0.02 0.01 0.01
0( 4) 1( 2) 2 8 -15.36 -0.01 0.01
0( 4) 1( 2) 2 9 -0.00 -0.00 -0.00
0( 4) 1( 2) 2 10 0.00 -2.11 -0.00
0( 4) 1( 2) 2 11 -0.00 0.00 1.32
0( 4) 1( 2) 2 12 7.79 -0.00 -0.00
0( 4) 1( 2) 2 13 0.00 0.00 -0.00
0( 4) 1( 2) 2 14 0.01 0.01 -20.42
0( 4) 1( 2) 2 15 0.01 -30.06 -0.01
0( 4) 1( 2) 2 16 0.00 -9.14 -0.01
0( 4) 1( 2) 2 17 0.00 -0.02 -1.49
0( 4) 1( 2) 2 18 -0.00 -0.00 -0.00
0( 4) 1( 2) 2 19 -0.33 -0.00 0.00
0( 4) 1( 2) 2 20 -0.00 -0.00 -0.00
0( 4) 1( 2) 2 21 0.00 -0.01 0.01
0( 4) 1( 2) 2 22 0.00 0.00 0.09
0( 4) 1( 2) 2 23 762.26 0.12 0.07
0( 4) 1( 2) 2 24 0.38 0.09 -0.04
0( 4) 1( 2) 2 25 0.21 -845.43 -0.37
0( 4) 1( 2) 2 26 0.29 0.21 -667.74
0( 4) 1( 2) 2 27 -128.71 -0.07 0.15
0( 4) 1( 2) 2 28 0.01 0.10 0.04
0( 4) 1( 2) 2 29 0.01 -183.23 -0.04
0( 4) 1( 2) 2 30 0.02 -0.13 291.47
0( 4) 1( 2) 2 31 308.78 0.07 0.08
0( 4) 1( 2) 2 32 -0.48 -0.05 0.02
0( 4) 1( 2) 2 33 -0.01 -0.86 -193.71
0( 4) 1( 2) 2 34 0.02 -185.80 0.91
0( 4) 1( 2) 2 35 -33.68 -0.02 0.05
0( 4) 1( 2) 2 36 0.07 0.05 -175.10
0( 4) 1( 2) 2 37 -0.05 222.40 0.09
0( 4) 1( 2) 2 38 0.06 -0.02 0.01
0( 4) 1( 2) 2 39 -198.18 -0.03 -0.02
0( 4) 1( 2) 3 0 0.02 -0.05 -0.04
0( 4) 1( 2) 3 1 0.03 249.28 0.12
0( 4) 1( 2) 3 2 0.10 -0.09 313.74
0( 4) 1( 2) 3 3 780.24 0.07 -0.03
0( 4) 1( 2) 3 4 -0.00 -0.17 0.07
0( 4) 1( 2) 3 5 0.13 -742.29 -0.22
0( 4) 1( 2) 3 6 -0.10 -0.18 717.52
0( 4) 1( 2) 3 7 -15.30 -0.01 0.01
0( 4) 1( 2) 3 8 -0.02 -0.01 -0.01
0( 4) 1( 2) 3 9 -1.23 -0.00 0.00
0( 4) 1( 2) 3 10 -0.00 0.00 1.20
0( 4) 1( 2) 3 11 -0.00 2.46 0.00
0( 4) 1( 2) 3 12 -0.00 -0.00 0.00
0( 4) 1( 2) 3 13 7.87 -0.00 -0.00
0( 4) 1( 2) 3 14 0.01 -24.07 -0.01
0( 4) 1( 2) 3 15 -0.01 -0.01 27.11
0( 4) 1( 2) 3 16 -0.00 -0.01 0.47
0( 4) 1( 2) 3 17 -0.00 7.07 0.01
0( 4) 1( 2) 3 18 -2.08 -0.00 0.00
0( 4) 1( 2) 3 19 -0.00 -0.00 -0.00
0( 4) 1( 2) 3 20 0.35 0.00 -0.00
0( 4) 1( 2) 3 21 0.00 -0.00 0.11
0( 4) 1( 2) 3 22 -0.00 -0.00 -0.01
0( 4) 1( 2) 3 23 -0.37 -0.09 0.05
0( 4) 1( 2) 3 24 766.18 0.12 0.08
0( 4) 1( 2) 3 25 -0.29 -0.25 765.13
0( 4) 1( 2) 3 26 0.23 -765.45 -0.36
0( 4) 1( 2) 3 27 0.08 0.15 0.08
0( 4) 1( 2) 3 28 20.41 0.05 -0.10
0( 4) 1( 2) 3 29 0.03 -0.12 237.22
0( 4) 1( 2) 3 30 -0.02 243.04 0.06
0( 4) 1( 2) 3 31 -0.48 -0.05 0.02
0( 4) 1( 2) 3 32 -311.75 -0.07 -0.09
0( 4) 1( 2) 3 33 -0.02 186.99 -0.92
0( 4) 1( 2) 3 34 -0.01 -0.87 -194.97
0( 4) 1( 2) 3 35 0.02 0.05 0.02
0( 4) 1( 2) 3 36 0.06 -201.09 -0.09
0( 4) 1( 2) 3 37 0.07 0.06 -200.99
0( 4) 1( 2) 3 38 -199.29 -0.03 -0.02
0( 4) 1( 2) 3 39 -0.06 0.03 -0.01
0( 4) 1( 2) 4 0 -0.57 -463.36 -0.41
0( 4) 1( 2) 4 1 -0.01 -0.00 -0.55
0( 4) 1( 2) 4 2 871.63 -0.35 0.05
0( 4) 1( 2) 4 3 -0.05 0.21 -624.52
0( 4) 1( 2) 4 4 0.08 -685.85 -0.30
0( 4) 1( 2) 4 5 -0.02 0.16 -0.01
0( 4) 1( 2) 4 6 -22.05 -0.01 -0.15
0( 4) 1( 2) 4 7 0.01 -0.01 -14.77
0( 4) 1( 2) 4 8 -0.00 14.25 -0.01
0( 4) 1( 2) 4 9 -0.00 -0.00 2.49
0( 4) 1( 2) 4 10 -8.52 -0.00 -0.00
0( 4) 1( 2) 4 11 0.00 -0.00 -0.00
0( 4) 1( 2) 4 12 -0.00 2.03 0.00
0( 4) 1( 2) 4 13 0.00 0.00 -1.49
0( 4) 1( 2) 4 14 0.00 0.01 0.02
0( 4) 1( 2) 4 15 -38.83 -0.03 -0.01
0( 4) 1( 2) 4 16 -6.80 -0.00 -0.00
0( 4) 1( 2) 4 17 -0.02 -0.00 -0.00
0( 4) 1( 2) 4 18 -0.00 -0.01 5.79
0( 4) 1( 2) 4 19 -0.00 0.30 -0.00
0( 4) 1( 2) 4 20 -0.00 0.00 0.32
0( 4) 1( 2) 4 21 -0.08 -0.00 -0.00
0( 4) 1( 2) 4 22 0.01 -0.00 -0.00
0( 4) 1( 2) 4 23 0.04 -238.08 -0.21
0( 4) 1( 2) 4 24 -0.20 -0.24 270.90
0( 4) 1( 2) 4 25 -966.11 -0.57 -0.25
0( 4) 1( 2) 4 26 -0.01 0.13 0.50
0( 4) 1( 2) 4 27 -0.92 830.77 0.75
0( 4) 1( 2) 4 28 0.01 0.32 -361.17
0( 4) 1( 2) 4 29 157.64 0.34 -0.06
0( 4) 1( 2) 4 30 -0.01 -0.06 0.30
0( 4) 1( 2) 4 31 0.03 -252.70 -0.50
0( 4) 1( 2) 4 32 0.09 0.50 -265.76
0( 4) 1( 2) 4 33 0.08 -0.04 0.01
0( 4) 1( 2) 4 34 12.81 0.01 0.04
0( 4) 1( 2) 4 35 -0.24 218.97 0.20
0( 4) 1( 2) 4 36 -0.01 0.04 0.13
0( 4) 1( 2) 4 37 250.95 0.15 0.07
0( 4) 1( 2) 4 38 0.05 0.01 -72.81
0( 4) 1( 2) 4 39 -0.01 63.85 -0.00
0( 4) 1( 2) 5 0 898.47 -0.18 10.43
0( 4) 1( 2) 5 1 -14.20 -0.70 753.15
0( 4) 1( 2) 5 2 0.51 670.07 0.61
0( 4) 1( 2) 5 3 -0.00 9.88 -0.46
0( 4) 1( 2) 5 4 9.02 -0.51 -8.69
0( 4) 1( 2) 5 5 0.26 0.03 79.49
0( 4) 1( 2) 5 6 -0.03 78.03 -0.02
0( 4) 1( 2) 5 7 0.00 0.21 -0.02
0( 4) 1( 2) 5 8 -1.24 0.02 0.21
0( 4) 1( 2) 5 9 -0.00 0.03 0.00
0( 4) 1( 2) 5 10 -0.01 2.42 0.00
0( 4) 1( 2) 5 11 0.16 -0.00 3.57
0( 4) 1( 2) 5 12 1.95 0.00 0.03
0( 4) 1( 2) 5 13 -0.00 0.04 -0.00
0( 4) 1( 2) 5 14 -0.57 0.03 -30.28
0( 4) 1( 2) 5 15 -0.03 24.09 0.02
0( 4) 1( 2) 5 16 -0.01 3.11 -0.00
0( 4) 1( 2) 5 17 0.07 0.01 2.78
0( 4) 1( 2) 5 18 -0.00 0.11 0.00
0( 4) 1( 2) 5 19 -0.11 0.00 0.01
0( 4) 1( 2) 5 20 -0.00 -0.01 0.00
0( 4) 1( 2) 5 21 0.00 0.05 0.01
0( 4) 1( 2) 5 22 0.00 -0.00 0.07
0( 4) 1( 2) 5 23 80.95 -0.17 -3.84
0( 4) 1( 2) 5 24 -0.01 -3.39 0.21
0( 4) 1( 2) 5 25 -0.81 469.68 0.42
0( 4) 1( 2) 5 26 -15.43 0.64 -699.58
0( 4) 1( 2) 5 27 1017.01 0.82 -13.48
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0( 4) 1( 2) 7 10 -0.02 97.13 0.09
0( 4) 1( 2) 7 11 -0.01 -0.13 132.15
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0( 4) 1( 2) 7 14 0.09 1.00 -1151.77
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0( 4) 1( 2) 8 23 -0.03 -0.32 379.06
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0( 4) 1( 2) 9 23 -0.06 393.09 0.33
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1( 2) 1( 2) 3 1 -0.05 -0.15 326.31
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1( 2) 1( 2) 4 2 -0.05 -0.17 391.40
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1( 2) 1( 2) 4 4 0.00 0.00 0.00
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1( 2) 1( 2) 5 2 -16.95 0.01 -0.02
1( 2) 1( 2) 5 3 -0.03 -0.10 305.58
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1( 2) 1( 2) 6 2 0.02 -0.02 -0.01
1( 2) 1( 2) 6 3 -0.04 284.16 0.07
1( 2) 1( 2) 6 4 -0.03 -0.10 308.15
1( 2) 1( 2) 6 5 491.49 0.09 0.06
1( 2) 1( 2) 6 6 0.00 0.00 -0.00
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1( 2) 1( 2) 7 4 -6.62 0.01 -0.01
1( 2) 1( 2) 7 5 -0.01 -0.08 229.00
1( 2) 1( 2) 7 6 0.03 -216.96 -0.06
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1( 2) 1( 2) 8 6 0.01 0.08 -229.03
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1( 2) 1( 2) 9 1 -0.08 0.60 -650.46
1( 2) 1( 2) 9 2 0.03 -443.84 -0.40
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1( 2) 1( 2) 10 1 848.81 0.13 -0.05
1( 2) 1( 2) 10 2 -0.02 -0.00 -0.04
1( 2) 1( 2) 10 3 -0.02 266.39 0.10
1( 2) 1( 2) 10 4 -0.03 0.07 -242.66
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1( 2) 1( 2) 10 8 -0.00 0.00 1.64
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1( 2) 1( 2) 11 1 -0.02 0.11 0.00
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1( 2) 1( 2) 11 4 0.03 -352.57 -0.13
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1( 2) 1( 2) 11 9 -0.04 -0.33 355.29
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1( 2) 1( 2) 12 2 -0.01 0.53 -578.05
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1( 2) 1( 2) 12 8 0.00 -0.01 -0.01
1( 2) 1( 2) 12 9 36.76 0.00 0.02
1( 2) 1( 2) 12 10 -0.02 -0.24 266.48
1( 2) 1( 2) 12 11 -0.05 298.92 0.27
1( 2) 1( 2) 12 12 0.00 -0.00 0.00
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1( 2) 1( 2) 13 1 0.00 -0.44 466.29
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1( 2) 1( 2) 13 3 0.44 -0.05 0.01
1( 2) 1( 2) 13 4 797.81 0.11 0.04
1( 2) 1( 2) 13 5 -0.02 0.05 218.44
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1( 2) 1( 2) 15 4 0.03 -0.18 122.62
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1( 2) 1( 2) 15 6 0.15 0.00 0.01
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1( 2) 1( 2) 16 10 0.03 -0.00 -0.00
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1( 2) 1( 2) 16 12 -0.03 0.32 271.56
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1( 2) 1( 2) 18 1 0.03 -0.02 23.31
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1( 2) 1( 2) 18 14 -0.03 -0.33 382.03
1( 2) 1( 2) 18 15 0.06 -386.39 -0.34
1( 2) 1( 2) 18 16 0.01 -71.90 0.06
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1( 2) 1( 2) 18 18 -0.00 0.00 0.00
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1( 2) 1( 2) 19 2 0.00 -0.00 -15.37
1( 2) 1( 2) 19 3 -16.73 0.00 -0.02
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1( 2) 1( 2) 19 5 0.13 -747.75 -0.42
1( 2) 1( 2) 19 6 0.07 0.40 -732.51
1( 2) 1( 2) 19 7 522.77 0.09 0.05
1( 2) 1( 2) 19 8 0.12 0.01 -0.01
1( 2) 1( 2) 19 9 0.65 -0.00 0.00
1( 2) 1( 2) 19 10 -0.00 0.00 3.80
1( 2) 1( 2) 19 11 -0.00 4.80 -0.00
1( 2) 1( 2) 19 12 0.01 -0.00 -0.00
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1( 2) 1( 2) 19 14 -0.00 28.70 -0.02
1( 2) 1( 2) 19 15 0.00 -0.03 -40.53
1( 2) 1( 2) 19 16 -0.02 -0.38 233.66
1( 2) 1( 2) 19 17 -0.04 223.51 0.37
1( 2) 1( 2) 19 18 2.78 0.00 -0.00
1( 2) 1( 2) 19 19 0.00 -0.00 0.00
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1( 2) 1( 2) 20 1 0.00 -0.01 -11.08
1( 2) 1( 2) 20 2 -0.00 14.91 -0.00
1( 2) 1( 2) 20 3 -0.02 0.02 0.00
1( 2) 1( 2) 20 4 16.81 -0.00 0.02
1( 2) 1( 2) 20 5 0.07 0.40 -732.51
1( 2) 1( 2) 20 6 -0.13 747.73 0.42
1( 2) 1( 2) 20 7 -0.12 -0.01 0.01
1( 2) 1( 2) 20 8 522.77 0.09 0.05
1( 2) 1( 2) 20 9 0.00 -0.00 -0.00
1( 2) 1( 2) 20 10 0.00 -3.59 0.00
1( 2) 1( 2) 20 11 -0.00 0.00 5.07
1( 2) 1( 2) 20 12 -7.18 0.00 -0.01
1( 2) 1( 2) 20 13 -0.01 0.00 0.00
1( 2) 1( 2) 20 14 -0.00 0.02 28.13
1( 2) 1( 2) 20 15 -0.01 40.61 -0.03
1( 2) 1( 2) 20 16 0.04 -221.61 -0.38
1( 2) 1( 2) 20 17 -0.02 -0.38 235.54
1( 2) 1( 2) 20 18 -0.00 0.00 0.00
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1( 2) 1( 2) 20 20 -0.00 -0.00 0.00
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1( 2) 1( 2) 21 2 -0.02 -0.00 -0.00
1( 2) 1( 2) 21 3 -0.00 5.18 0.49
1( 2) 1( 2) 21 4 -0.00 -0.49 5.43
1( 2) 1( 2) 21 5 11.71 0.01 -0.01
1( 2) 1( 2) 21 6 -1.08 0.01 0.01
1( 2) 1( 2) 21 7 -0.13 826.28 76.81
1( 2) 1( 2) 21 8 0.04 77.24 -821.62
1( 2) 1( 2) 21 9 0.00 -0.12 -0.01
1( 2) 1( 2) 21 10 0.01 0.00 0.00
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1( 2) 1( 2) 21 12 0.00 0.13 -1.47
1( 2) 1( 2) 21 13 -0.00 1.43 0.14
1( 2) 1( 2) 21 14 -0.25 -0.00 0.00
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1( 2) 1( 2) 21 16 0.35 0.00 0.00
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1( 2) 1( 2) 21 19 0.01 15.70 -176.05
1( 2) 1( 2) 21 20 0.03 -168.33 -16.41
1( 2) 1( 2) 21 21 0.00 0.00 -0.00
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1( 2) 1( 2) 22 2 -0.23 -0.00 -0.00
1( 2) 1( 2) 22 3 -0.00 -0.48 5.31
1( 2) 1( 2) 22 4 0.00 -5.30 -0.50
1( 2) 1( 2) 22 5 -1.08 0.01 0.01
1( 2) 1( 2) 22 6 -11.71 -0.01 0.01
1( 2) 1( 2) 22 7 -0.04 -77.24 821.62
1( 2) 1( 2) 22 8 -0.13 826.28 76.81
1( 2) 1( 2) 22 9 0.00 0.01 -0.12
1( 2) 1( 2) 22 10 0.08 -0.00 0.00
1( 2) 1( 2) 22 11 0.01 0.00 0.00
1( 2) 1( 2) 22 12 -0.00 1.42 0.13
1( 2) 1( 2) 22 13 -0.00 -0.13 1.48
1( 2) 1( 2) 22 14 0.02 -0.00 -0.00
1( 2) 1( 2) 22 15 -0.41 -0.00 0.00
1( 2) 1( 2) 22 16 3.72 -0.00 0.00
1( 2) 1( 2) 22 17 0.35 0.00 0.00
1( 2) 1( 2) 22 18 -0.00 0.07 -0.78
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1( 2) 1( 2) 22 20 0.01 15.70 -176.05
1( 2) 1( 2) 22 21 -534.66 -0.08 -0.03
1( 2) 1( 2) 22 22 0.00 0.00 -0.00
1( 2) 1( 2) 23 0 -0.00 0.00 0.00
1( 2) 1( 2) 23 1 -0.00 1.84 0.00
1( 2) 1( 2) 23 2 0.00 -0.00 2.08
1( 2) 1( 2) 23 3 2.00 0.00 0.00
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1( 2) 1( 2) 23 5 0.00 -3.50 0.00
1( 2) 1( 2) 23 6 0.00 0.00 3.04
1( 2) 1( 2) 23 7 -0.00 -0.00 0.00
1( 2) 1( 2) 23 8 0.00 -0.00 -0.00
1( 2) 1( 2) 23 9 2.19 -0.02 0.04
1( 2) 1( 2) 23 10 -0.01 -0.07 79.97
1( 2) 1( 2) 23 11 -0.02 113.19 0.10
1( 2) 1( 2) 23 12 0.00 -0.07 0.03
1( 2) 1( 2) 23 13 1.46 -0.04 -0.05
1( 2) 1( 2) 23 14 0.15 -1000.39 -0.92
1( 2) 1( 2) 23 15 -0.07 -0.89 961.71
1( 2) 1( 2) 23 16 -0.01 -0.44 162.79
1( 2) 1( 2) 23 17 -0.02 126.18 0.51
1( 2) 1( 2) 23 18 39.66 0.00 0.01
1( 2) 1( 2) 23 19 -0.00 -0.00 0.00
1( 2) 1( 2) 23 20 -0.22 0.00 0.00
1( 2) 1( 2) 23 21 -0.00 0.08 0.64
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1( 2) 1( 2) 23 23 0.00 -0.00 -0.00
1( 2) 1( 2) 24 0 -0.28 0.00 -0.00
1( 2) 1( 2) 24 1 -0.00 0.00 -1.93
1( 2) 1( 2) 24 2 -0.00 1.99 0.00
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1( 2) 1( 2) 24 4 1.98 0.00 0.00
1( 2) 1( 2) 24 5 -0.00 -0.00 -3.08
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1( 2) 1( 2) 24 8 0.00 0.00 -0.00
1( 2) 1( 2) 24 9 -0.00 0.04 0.02
1( 2) 1( 2) 24 10 -0.01 81.47 0.07
1( 2) 1( 2) 24 11 0.01 0.09 -111.27
1( 2) 1( 2) 24 12 -0.52 0.03 0.07
1( 2) 1( 2) 24 13 -0.00 -0.05 0.04
1( 2) 1( 2) 24 14 -0.07 -0.90 983.94
1( 2) 1( 2) 24 15 -0.15 979.08 0.90
1( 2) 1( 2) 24 16 -0.03 167.36 0.44
1( 2) 1( 2) 24 17 0.01 0.52 -122.51
1( 2) 1( 2) 24 18 -0.00 0.01 -0.00
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1( 2) 1( 2) 24 23 650.33 0.10 0.05
1( 2) 1( 2) 24 24 -0.00 -0.00 0.00
1( 2) 1( 2) 25 0 -0.00 0.00 -3.27
1( 2) 1( 2) 25 1 1.67 0.00 0.00
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1( 2) 1( 2) 25 7 -0.00 -0.24 0.00
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1( 2) 1( 2) 25 9 0.01 54.66 0.05
1( 2) 1( 2) 25 10 -0.00 -0.03 0.00
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1( 2) 1( 2) 25 12 0.07 0.00 -0.87
1( 2) 1( 2) 25 13 0.04 22.14 0.02
1( 2) 1( 2) 25 14 970.12 0.16 0.07
1( 2) 1( 2) 25 15 0.04 -0.01 0.01
1( 2) 1( 2) 25 16 0.29 0.01 0.00
1( 2) 1( 2) 25 17 -121.47 -0.03 -0.01
1( 2) 1( 2) 25 18 -0.18 971.95 0.88
1( 2) 1( 2) 25 19 0.00 -0.00 0.07
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1( 2) 1( 2) 25 21 -0.07 -0.00 0.00
1( 2) 1( 2) 25 22 -0.72 -0.00 -0.00
1( 2) 1( 2) 25 23 0.02 0.28 -311.44
1( 2) 1( 2) 25 24 0.04 -289.66 -0.25
1( 2) 1( 2) 25 25 0.00 -0.00 0.00
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1( 2) 1( 2) 26 1 -0.00 0.00 0.00
1( 2) 1( 2) 26 2 1.70 0.00 0.00
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1( 2) 1( 2) 26 8 0.00 0.22 -0.00
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1( 2) 1( 2) 26 12 -0.03 0.92 -0.00
1( 2) 1( 2) 26 13 0.05 0.02 -23.90
1( 2) 1( 2) 26 14 0.04 -0.03 0.00
1( 2) 1( 2) 26 15 -964.97 -0.15 -0.10
1( 2) 1( 2) 26 16 -164.03 -0.03 -0.03
1( 2) 1( 2) 26 17 -0.40 0.00 0.01
1( 2) 1( 2) 26 18 0.13 0.88 -971.26
1( 2) 1( 2) 26 19 -0.00 -0.09 0.00
1( 2) 1( 2) 26 20 -0.01 -0.01 5.86
1( 2) 1( 2) 26 21 -0.72 -0.00 -0.00
1( 2) 1( 2) 26 22 0.07 0.00 -0.00
1( 2) 1( 2) 26 23 -0.04 275.04 0.24
1( 2) 1( 2) 26 24 0.02 0.26 -297.07
1( 2) 1( 2) 26 25 390.13 0.07 0.06
1( 2) 1( 2) 26 26 -0.00 0.00 0.00
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1( 2) 1( 2) 27 1 -0.00 2.20 0.00
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1( 2) 1( 2) 27 3 0.07 0.00 -0.00
1( 2) 1( 2) 27 4 -0.00 -0.00 -0.00
1( 2) 1( 2) 27 5 0.00 -0.49 0.00
1( 2) 1( 2) 27 6 0.00 0.00 0.40
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1( 2) 1( 2) 27 8 -0.00 0.00 0.00
1( 2) 1( 2) 27 9 -65.45 -0.00 0.02
1( 2) 1( 2) 27 10 0.03 -0.04 46.64
1( 2) 1( 2) 27 11 -0.01 -56.65 -0.05
1( 2) 1( 2) 27 12 -0.00 0.04 0.02
1( 2) 1( 2) 27 13 -27.27 0.02 -0.03
1( 2) 1( 2) 27 14 -0.10 509.27 0.44
1( 2) 1( 2) 27 15 -0.09 -0.50 571.24
1( 2) 1( 2) 27 16 -0.03 0.06 97.21
1( 2) 1( 2) 27 17 0.02 -63.88 0.18
1( 2) 1( 2) 27 18 -1134.26 -0.20 -0.14
1( 2) 1( 2) 27 19 0.01 0.00 0.00
1( 2) 1( 2) 27 20 6.95 -0.00 0.00
1( 2) 1( 2) 27 21 -0.00 -0.03 0.42
1( 2) 1( 2) 27 22 0.00 -0.36 -0.04
1( 2) 1( 2) 27 23 -0.00 0.02 0.01
1( 2) 1( 2) 27 24 -24.61 0.00 -0.02
1( 2) 1( 2) 27 25 0.06 0.52 -573.77
1( 2) 1( 2) 27 26 0.10 -592.07 -0.54
1( 2) 1( 2) 27 27 0.00 -0.00 -0.00
1( 2) 1( 2) 28 0 522.05 0.12 0.16
1( 2) 1( 2) 28 1 -0.18 -0.39 421.13
1( 2) 1( 2) 28 2 -0.12 400.32 0.37
1( 2) 1( 2) 28 3 0.02 0.06 0.03
1( 2) 1( 2) 28 4 43.93 0.03 -0.05
1( 2) 1( 2) 28 5 -0.00 0.00 11.06
1( 2) 1( 2) 28 6 -0.00 9.02 -0.00
1( 2) 1( 2) 28 7 0.00 0.00 -0.00
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1( 2) 1( 2) 28 10 0.00 -4.06 -0.00
1( 2) 1( 2) 28 11 0.00 0.00 -4.20
1( 2) 1( 2) 28 12 0.77 0.00 0.00
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1( 2) 1( 2) 28 14 -0.00 0.00 -4.79
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1( 2) 1( 2) 28 17 0.00 0.00 0.31
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1( 2) 1( 2) 28 23 3.89 0.00 -0.00
1( 2) 1( 2) 28 24 -0.00 -0.00 -0.00
1( 2) 1( 2) 28 25 -0.01 117.09 0.11
1( 2) 1( 2) 28 26 -0.01 0.13 -139.18
1( 2) 1( 2) 28 27 229.53 0.03 -0.00
1( 2) 1( 2) 28 28 -0.00 0.00 -0.00
1( 2) 1( 2) 29 0 0.18 0.34 -364.10
1( 2) 1( 2) 29 1 506.87 0.09 0.18
1( 2) 1( 2) 29 2 -0.01 0.05 0.02
1( 2) 1( 2) 29 3 0.08 -355.35 -0.15
1( 2) 1( 2) 29 4 -0.07 -0.08 310.18
1( 2) 1( 2) 29 5 -15.25 -0.01 0.02
1( 2) 1( 2) 29 6 0.02 0.02 0.01
1( 2) 1( 2) 29 7 0.00 -0.53 -0.00
1( 2) 1( 2) 29 8 0.00 0.00 -0.83
1( 2) 1( 2) 29 9 -0.00 3.10 0.00
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1( 2) 1( 2) 29 12 0.00 0.00 -5.07
1( 2) 1( 2) 29 13 0.00 -4.29 -0.00
1( 2) 1( 2) 29 14 3.48 0.00 0.00
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1( 2) 1( 2) 29 17 -0.67 0.00 -0.00
1( 2) 1( 2) 29 18 0.00 -2.40 -0.00
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1( 2) 1( 2) 29 22 -0.01 -0.00 0.00
1( 2) 1( 2) 29 23 -0.00 -0.04 50.64
1( 2) 1( 2) 29 24 -0.01 50.16 0.04
1( 2) 1( 2) 29 25 0.01 0.00 0.01
1( 2) 1( 2) 29 26 219.76 0.03 -0.00
1( 2) 1( 2) 29 27 0.01 -0.17 180.52
1( 2) 1( 2) 29 28 0.03 -224.60 -0.21
1( 2) 1( 2) 29 29 -0.00 -0.00 -0.00
1( 2) 1( 2) 30 0 -0.09 263.93 0.25
1( 2) 1( 2) 30 1 -0.01 -0.03 -0.02
1( 2) 1( 2) 30 2 -506.84 -0.13 -0.08
1( 2) 1( 2) 30 3 -0.08 -0.11 358.20
1( 2) 1( 2) 30 4 -0.09 396.22 0.16
1( 2) 1( 2) 30 5 0.02 0.02 0.01
1( 2) 1( 2) 30 6 18.80 0.01 -0.01
1( 2) 1( 2) 30 7 -0.00 0.00 0.61
1( 2) 1( 2) 30 8 0.00 -0.25 0.00
1( 2) 1( 2) 30 9 0.00 -0.00 1.65
1( 2) 1( 2) 30 10 2.55 0.00 0.00
1( 2) 1( 2) 30 11 -0.00 -0.00 0.00
1( 2) 1( 2) 30 12 0.00 -4.63 -0.00
1( 2) 1( 2) 30 13 -0.00 -0.00 5.28
1( 2) 1( 2) 30 14 -0.00 0.00 -0.00
1( 2) 1( 2) 30 15 3.78 0.00 0.00
1( 2) 1( 2) 30 16 0.94 0.00 0.00
1( 2) 1( 2) 30 17 0.00 -0.00 -0.00
1( 2) 1( 2) 30 18 0.00 0.00 -2.49
1( 2) 1( 2) 30 19 0.00 -0.04 0.00
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1( 2) 1( 2) 30 21 0.01 0.00 -0.00
1( 2) 1( 2) 30 22 -0.00 0.00 0.00
1( 2) 1( 2) 30 23 -0.01 56.16 0.05
1( 2) 1( 2) 30 24 0.00 0.05 -56.85
1( 2) 1( 2) 30 25 220.34 0.03 0.01
1( 2) 1( 2) 30 26 -0.01 0.01 0.00
1( 2) 1( 2) 30 27 0.02 -176.26 -0.16
1( 2) 1( 2) 30 28 0.01 0.19 -205.72
1( 2) 1( 2) 30 29 83.16 0.01 0.00
1( 2) 1( 2) 30 30 -0.00 0.00 0.00
1( 2) 1( 2) 31 0 -0.03 -0.04 -0.02
1( 2) 1( 2) 31 1 0.05 -140.69 -0.27
1( 2) 1( 2) 31 2 0.07 0.32 -177.72
1( 2) 1( 2) 31 3 -452.70 -0.08 -0.07
1( 2) 1( 2) 31 4 0.70 -0.01 -0.00
1( 2) 1( 2) 31 5 -0.07 428.62 -0.51
1( 2) 1( 2) 31 6 0.04 -0.55 -414.81
1( 2) 1( 2) 31 7 9.15 -0.01 0.02
1( 2) 1( 2) 31 8 0.03 -0.02 -0.01
1( 2) 1( 2) 31 9 0.46 0.00 -0.00
1( 2) 1( 2) 31 10 -0.00 0.00 -0.88
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1( 2) 1( 2) 31 12 -0.00 0.00 -0.00
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1( 2) 1( 2) 31 15 -0.00 0.00 -2.48
1( 2) 1( 2) 31 16 -0.00 0.01 5.72
1( 2) 1( 2) 31 17 0.00 -5.70 0.01
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1( 2) 1( 2) 31 23 -0.19 -0.00 0.00
1( 2) 1( 2) 31 24 -179.82 -0.03 -0.02
1( 2) 1( 2) 31 25 0.01 0.32 -164.69
1( 2) 1( 2) 31 26 -0.02 163.66 0.31
1( 2) 1( 2) 31 27 0.01 0.01 0.01
1( 2) 1( 2) 31 28 11.11 0.00 -0.00
1( 2) 1( 2) 31 29 -0.01 -0.25 139.66
1( 2) 1( 2) 31 30 -0.02 143.93 0.28
1( 2) 1( 2) 31 31 0.00 -0.00 0.00
1( 2) 1( 2) 32 0 -29.07 0.01 -0.05
1( 2) 1( 2) 32 1 0.07 0.28 -147.21
1( 2) 1( 2) 32 2 -0.05 164.41 0.33
1( 2) 1( 2) 32 3 0.70 -0.00 0.00
1( 2) 1( 2) 32 4 452.11 0.08 0.06
1( 2) 1( 2) 32 5 0.04 -0.55 -416.26
1( 2) 1( 2) 32 6 0.07 -429.97 0.51
1( 2) 1( 2) 32 7 -0.03 0.02 0.01
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1( 2) 1( 2) 32 13 0.00 -0.00 0.00
1( 2) 1( 2) 32 14 0.00 -0.00 1.61
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1( 2) 1( 2) 32 20 -0.00 0.00 0.00
1( 2) 1( 2) 32 21 -0.00 0.05 0.00
1( 2) 1( 2) 32 22 -0.00 -0.00 0.03
1( 2) 1( 2) 32 23 -179.86 -0.03 -0.02
1( 2) 1( 2) 32 24 0.19 0.00 -0.00
1( 2) 1( 2) 32 25 -0.03 172.22 0.32
1( 2) 1( 2) 32 26 -0.01 -0.31 155.37
1( 2) 1( 2) 32 27 9.30 -0.00 0.01
1( 2) 1( 2) 32 28 -0.01 0.00 0.00
1( 2) 1( 2) 32 29 0.02 -128.77 -0.25
1( 2) 1( 2) 32 30 -0.01 -0.28 154.13
1( 2) 1( 2) 32 31 171.66 0.02 0.00
1( 2) 1( 2) 32 32 -0.00 -0.00 0.00
1( 2) 1( 2) 33 0 -0.00 7.81 -0.04
1( 2) 1( 2) 33 1 0.04 -0.01 -0.00
1( 2) 1( 2) 33 2 -8.38 0.00 -0.01
1( 2) 1( 2) 33 3 -0.01 0.40 94.92
1( 2) 1( 2) 33 4 0.01 -86.47 0.45
1( 2) 1( 2) 33 5 1.71 -0.02 0.01
1( 2) 1( 2) 33 6 -345.15 -0.04 -0.01
1( 2) 1( 2) 33 7 -0.03 -2.58 486.80
1( 2) 1( 2) 33 8 0.07 -490.15 -2.57
1( 2) 1( 2) 33 9 -0.00 0.00 0.07
1( 2) 1( 2) 33 10 0.07 0.00 -0.00
1( 2) 1( 2) 33 11 -0.00 -0.00 -0.00
1( 2) 1( 2) 33 12 0.00 -0.84 0.00
1( 2) 1( 2) 33 13 0.00 -0.00 -0.65
1( 2) 1( 2) 33 14 -0.00 0.00 -0.00
1( 2) 1( 2) 33 15 -0.63 -0.00 0.00
1( 2) 1( 2) 33 16 2.47 0.00 -0.00
1( 2) 1( 2) 33 17 -0.01 0.00 -0.00
1( 2) 1( 2) 33 18 -0.00 0.00 0.35
1( 2) 1( 2) 33 19 0.00 -4.84 -0.03
1( 2) 1( 2) 33 20 0.00 0.03 -5.27
1( 2) 1( 2) 33 21 -0.28 -0.00 0.00
1( 2) 1( 2) 33 22 0.03 -0.00 -0.00
1( 2) 1( 2) 33 23 0.03 -207.28 1.06
1( 2) 1( 2) 33 24 0.02 -1.07 -206.51
1( 2) 1( 2) 33 25 -3.42 -0.00 0.00
1( 2) 1( 2) 33 26 -0.02 -0.00 -0.00
1( 2) 1( 2) 33 27 0.00 -3.84 0.02
1( 2) 1( 2) 33 28 -0.00 -0.02 -4.01
1( 2) 1( 2) 33 29 2.65 0.00 -0.00
1( 2) 1( 2) 33 30 -0.02 -0.00 -0.00
1( 2) 1( 2) 33 31 0.02 -110.99 0.72
1( 2) 1( 2) 33 32 -0.01 0.68 115.25
1( 2) 1( 2) 33 33 -0.00 0.00 -0.00
1( 2) 1( 2) 34 0 0.00 -0.04 -7.88
1( 2) 1( 2) 34 1 6.05 -0.00 0.01
1( 2) 1( 2) 34 2 0.05 -0.01 -0.00
1( 2) 1( 2) 34 3 -0.01 86.64 -0.45
1( 2) 1( 2) 34 4 -0.01 0.40 94.90
1( 2) 1( 2) 34 5 345.20 0.04 0.01
1( 2) 1( 2) 34 6 1.71 -0.02 0.01
1( 2) 1( 2) 34 7 0.07 -490.14 -2.57
1( 2) 1( 2) 34 8 0.03 2.58 -486.79
1( 2) 1( 2) 34 9 -0.00 0.09 -0.00
1( 2) 1( 2) 34 10 -0.00 -0.00 -0.00
1( 2) 1( 2) 34 11 -0.08 -0.00 0.00
1( 2) 1( 2) 34 12 -0.00 0.00 0.65
1( 2) 1( 2) 34 13 0.00 -0.84 0.00
1( 2) 1( 2) 34 14 -0.52 -0.00 0.00
1( 2) 1( 2) 34 15 0.00 -0.00 0.00
1( 2) 1( 2) 34 16 -0.01 0.00 -0.00
1( 2) 1( 2) 34 17 -2.49 -0.00 0.00
1( 2) 1( 2) 34 18 -0.00 0.41 -0.00
1( 2) 1( 2) 34 19 0.00 0.03 -5.27
1( 2) 1( 2) 34 20 -0.00 4.83 0.03
1( 2) 1( 2) 34 21 0.03 -0.00 -0.00
1( 2) 1( 2) 34 22 0.28 0.00 -0.00
1( 2) 1( 2) 34 23 -0.02 1.07 206.50
1( 2) 1( 2) 34 24 0.03 -207.29 1.06
1( 2) 1( 2) 34 25 0.02 0.00 0.00
1( 2) 1( 2) 34 26 -3.33 -0.00 0.00
1( 2) 1( 2) 34 27 -0.00 0.02 3.83
1( 2) 1( 2) 34 28 0.00 -3.80 0.02
1( 2) 1( 2) 34 29 -0.02 -0.00 -0.00
1( 2) 1( 2) 34 30 -2.76 -0.00 0.00
1( 2) 1( 2) 34 31 -0.01 0.68 115.23
1( 2) 1( 2) 34 32 -0.02 111.02 -0.72
1( 2) 1( 2) 34 33 -269.22 -0.04 -0.02
1( 2) 1( 2) 34 34 0.00 0.00 0.00
1( 2) 1( 2) 35 0 0.00 0.00 -0.00
1( 2) 1( 2) 35 1 -0.00 0.85 0.00
1( 2) 1( 2) 35 2 0.00 0.00 -0.88
1( 2) 1( 2) 35 3 0.11 -0.00 0.00
1( 2) 1( 2) 35 4 -0.00 0.00 0.00
1( 2) 1( 2) 35 5 0.00 -0.07 0.00
1( 2) 1( 2) 35 6 -0.00 0.00 0.08
1( 2) 1( 2) 35 7 -0.00 0.00 -0.00
1( 2) 1( 2) 35 8 -0.00 0.00 0.00
1( 2) 1( 2) 35 9 4.03 -0.00 -0.00
1( 2) 1( 2) 35 10 -0.00 0.00 -1.05
1( 2) 1( 2) 35 11 0.00 1.97 0.00
1( 2) 1( 2) 35 12 0.00 -0.00 -0.00
1( 2) 1( 2) 35 13 0.99 -0.00 0.00
1( 2) 1( 2) 35 14 0.00 -26.93 -0.02
1( 2) 1( 2) 35 15 0.00 0.02 -28.57
1( 2) 1( 2) 35 16 0.00 -0.00 -4.99
1( 2) 1( 2) 35 17 -0.00 3.46 -0.01
1( 2) 1( 2) 35 18 17.98 0.00 0.00
1( 2) 1( 2) 35 19 -0.00 -0.00 -0.00
1( 2) 1( 2) 35 20 -0.11 0.00 -0.00
1( 2) 1( 2) 35 21 0.00 0.00 -0.05
1( 2) 1( 2) 35 22 -0.00 0.05 0.00
1( 2) 1( 2) 35 23 -0.00 0.01 0.01
1( 2) 1( 2) 35 24 -23.71 -0.00 -0.01
1( 2) 1( 2) 35 25 0.05 0.58 -643.76
1( 2) 1( 2) 35 26 0.11 -668.13 -0.61
1( 2) 1( 2) 35 27 -0.00 -0.03 0.01
1( 2) 1( 2) 35 28 -816.80 -0.11 -0.02
1( 2) 1( 2) 35 29 -0.01 0.63 -671.31
1( 2) 1( 2) 35 30 -0.08 658.78 0.62
1( 2) 1( 2) 35 31 -0.03 -0.02 -0.01
1( 2) 1( 2) 35 32 -34.77 0.01 -0.02
1( 2) 1( 2) 35 33 -0.00 12.94 -0.07
1( 2) 1( 2) 35 34 0.00 -0.07 -12.95
1( 2) 1( 2) 35 35 0.00 -0.00 0.00
1( 2) 1( 2) 36 0 0.00 -0.91 -0.00
1( 2) 1( 2) 36 1 0.00 0.00 -0.00
1( 2) 1( 2) 36 2 1.04 0.00 -0.00
1( 2) 1( 2) 36 3 -0.00 -0.00 0.52
1( 2) 1( 2) 36 4 -0.00 0.39 0.00
1( 2) 1( 2) 36 5 -0.00 0.00 0.00
1( 2) 1( 2) 36 6 -0.03 0.00 -0.00
1( 2) 1( 2) 36 7 0.00 -0.00 -0.08
1( 2) 1( 2) 36 8 -0.00 0.08 -0.00
1( 2) 1( 2) 36 9 0.00 0.00 -1.03
1( 2) 1( 2) 36 10 5.58 0.00 -0.00
1( 2) 1( 2) 36 11 0.00 -0.00 0.00
1( 2) 1( 2) 36 12 0.00 -0.80 -0.00
1( 2) 1( 2) 36 13 -0.00 -0.00 0.91
1( 2) 1( 2) 36 14 -0.00 0.00 0.00
1( 2) 1( 2) 36 15 27.62 0.00 0.00
1( 2) 1( 2) 36 16 4.41 0.00 0.00
1( 2) 1( 2) 36 17 0.01 0.00 0.00
1( 2) 1( 2) 36 18 -0.00 -0.01 14.88
1( 2) 1( 2) 36 19 0.00 -0.00 -0.00
1( 2) 1( 2) 36 20 0.00 0.00 -0.05
1( 2) 1( 2) 36 21 0.03 0.00 -0.00
1( 2) 1( 2) 36 22 -0.00 0.00 0.00
1( 2) 1( 2) 36 23 -0.06 357.06 0.30
1( 2) 1( 2) 36 24 0.03 0.32 -378.96
1( 2) 1( 2) 36 25 375.05 0.07 0.04
1( 2) 1( 2) 36 26 -0.01 -0.03 -0.00
1( 2) 1( 2) 36 27 -0.11 668.57 0.63
1( 2) 1( 2) 36 28 0.02 -0.48 511.02
1( 2) 1( 2) 36 29 -771.86 -0.12 -0.01
1( 2) 1( 2) 36 30 -0.01 -0.02 -0.01
1( 2) 1( 2) 36 31 0.09 -606.56 -1.11
1( 2) 1( 2) 36 32 0.03 1.11 -574.25
1( 2) 1( 2) 36 33 0.07 0.01 0.00
1( 2) 1( 2) 36 34 11.88 0.01 -0.01
1( 2) 1( 2) 36 35 0.04 -256.60 -0.24
1( 2) 1( 2) 36 36 0.00 0.00 -0.00
1( 2) 1( 2) 37 0 -0.00 -0.00 0.85
1( 2) 1( 2) 37 1 -0.94 -0.00 0.00
1( 2) 1( 2) 37 2 0.00 0.00 -0.00
1( 2) 1( 2) 37 3 0.00 -0.58 -0.00
1( 2) 1( 2) 37 4 -0.00 -0.00 0.71
1( 2) 1( 2) 37 5 0.01 -0.00 0.00
1( 2) 1( 2) 37 6 -0.00 0.00 0.00
1( 2) 1( 2) 37 7 -0.00 0.09 -0.00
1( 2) 1( 2) 37 8 -0.00 0.00 0.09
1( 2) 1( 2) 37 9 0.00 -0.72 -0.00
1( 2) 1( 2) 37 10 0.00 -0.00 0.00
1( 2) 1( 2) 37 11 -6.59 -0.00 0.00
1( 2) 1( 2) 37 12 0.00 0.00 -1.11
1( 2) 1( 2) 37 13 0.00 -0.98 -0.00
1( 2) 1( 2) 37 14 26.77 0.00 0.00
1( 2) 1( 2) 37 15 0.00 -0.00 0.00
1( 2) 1( 2) 37 16 0.01 0.00 0.00
1( 2) 1( 2) 37 17 -3.01 -0.00 0.00
1( 2) 1( 2) 37 18 -0.00 12.99 0.01
1( 2) 1( 2) 37 19 0.00 -0.00 0.09
1( 2) 1( 2) 37 20 -0.00 -0.12 -0.00
1( 2) 1( 2) 37 21 -0.00 0.00 0.00
1( 2) 1( 2) 37 22 -0.03 -0.00 0.00
1( 2) 1( 2) 37 23 -0.03 -0.34 400.60
1( 2) 1( 2) 37 24 -0.06 379.15 0.32
1( 2) 1( 2) 37 25 0.01 -0.00 -0.01
1( 2) 1( 2) 37 26 375.01 0.06 0.07
1( 2) 1( 2) 37 27 0.07 0.61 -642.74
1( 2) 1( 2) 37 28 -0.04 430.49 0.41
1( 2) 1( 2) 37 29 -0.01 0.01 0.01
1( 2) 1( 2) 37 30 771.94 0.10 0.05
1( 2) 1( 2) 37 31 0.03 1.17 -606.98
1( 2) 1( 2) 37 32 -0.09 636.63 1.17
1( 2) 1( 2) 37 33 -12.11 -0.01 0.01
1( 2) 1( 2) 37 34 0.08 0.01 0.00
1( 2) 1( 2) 37 35 -0.02 -0.24 248.21
1( 2) 1( 2) 37 36 -152.72 -0.03 -0.01
1( 2) 1( 2) 37 37 -0.00 -0.00 -0.00
1( 2) 1( 2) 38 0 0.20 -0.00 0.00
1( 2) 1( 2) 38 1 -0.00 -0.00 0.76
1( 2) 1( 2) 38 2 0.00 -0.80 0.00
1( 2) 1( 2) 38 3 0.00 -0.00 0.00
1( 2) 1( 2) 38 4 -2.21 -0.00 -0.00
1( 2) 1( 2) 38 5 -0.00 -0.00 0.28
1( 2) 1( 2) 38 6 -0.00 0.35 0.00
1( 2) 1( 2) 38 7 0.00 -0.00 -0.00
1( 2) 1( 2) 38 8 -0.18 0.00 -0.00
1( 2) 1( 2) 38 9 0.00 -0.00 -0.00
1( 2) 1( 2) 38 10 0.00 -0.98 0.00
1( 2) 1( 2) 38 11 -0.00 -0.00 1.13
1( 2) 1( 2) 38 12 -3.70 -0.00 -0.00
1( 2) 1( 2) 38 13 -0.00 -0.00 0.00
1( 2) 1( 2) 38 14 -0.00 -0.00 3.40
1( 2) 1( 2) 38 15 -0.00 1.79 0.00
1( 2) 1( 2) 38 16 -0.00 2.04 0.00
1( 2) 1( 2) 38 17 -0.00 0.00 1.10
1( 2) 1( 2) 38 18 0.00 -0.00 0.00
1( 2) 1( 2) 38 19 0.43 0.00 -0.00
1( 2) 1( 2) 38 20 0.00 0.00 0.00
1( 2) 1( 2) 38 21 -0.00 0.19 0.02
1( 2) 1( 2) 38 22 -0.00 -0.02 0.24
1( 2) 1( 2) 38 23 -748.84 -0.12 -0.05
1( 2) 1( 2) 38 24 -0.60 -0.00 -0.00
1( 2) 1( 2) 38 25 0.06 -377.78 -0.01
1( 2) 1( 2) 38 26 0.03 0.05 -377.54
1( 2) 1( 2) 38 27 -24.99 0.00 -0.02
1( 2) 1( 2) 38 28 -0.01 -0.01 -0.01
1( 2) 1( 2) 38 29 -0.02 181.96 0.01
1( 2) 1( 2) 38 30 0.01 0.01 -205.43
1( 2) 1( 2) 38 31 -612.73 -0.10 -0.05
1( 2) 1( 2) 38 32 1.13 0.01 -0.01
1( 2) 1( 2) 38 33 0.06 -3.26 -741.80
1( 2) 1( 2) 38 34 0.12 -747.64 3.22
1( 2) 1( 2) 38 35 9.63 0.00 0.00
1( 2) 1( 2) 38 36 -0.01 -0.01 145.70
1( 2) 1( 2) 38 37 0.02 -145.24 0.00
1( 2) 1( 2) 38 38 -0.00 0.00 0.00
1( 2) 1( 2) 39 0 0.00 -0.00 -0.00
1( 2) 1( 2) 39 1 0.00 -0.69 0.00
1( 2) 1( 2) 39 2 0.00 0.00 -0.87
1( 2) 1( 2) 39 3 -2.21 -0.00 -0.00
1( 2) 1( 2) 39 4 -0.00 0.00 -0.00
1( 2) 1( 2) 39 5 -0.00 0.33 0.00
1( 2) 1( 2) 39 6 0.00 0.00 -0.26
1( 2) 1( 2) 39 7 0.18 -0.00 0.00
1( 2) 1( 2) 39 8 0.00 -0.00 -0.00
1( 2) 1( 2) 39 9 -0.45 0.00 -0.00
1( 2) 1( 2) 39 10 0.00 0.00 -1.14
1( 2) 1( 2) 39 11 0.00 -0.91 0.00
1( 2) 1( 2) 39 12 -0.00 -0.00 0.00
1( 2) 1( 2) 39 13 3.68 0.00 0.00
1( 2) 1( 2) 39 14 0.00 -3.66 -0.00
1( 2) 1( 2) 39 15 -0.00 -0.00 1.61
1( 2) 1( 2) 39 16 0.00 -0.00 -1.30
1( 2) 1( 2) 39 17 -0.00 2.23 0.00
1( 2) 1( 2) 39 18 -1.28 -0.00 -0.00
1( 2) 1( 2) 39 19 -0.00 -0.00 -0.00
1( 2) 1( 2) 39 20 0.44 0.00 -0.00
1( 2) 1( 2) 39 21 0.00 0.02 -0.25
1( 2) 1( 2) 39 22 -0.00 0.19 0.02
1( 2) 1( 2) 39 23 -0.60 -0.00 0.00
1( 2) 1( 2) 39 24 748.87 0.12 0.05
1( 2) 1( 2) 39 25 0.03 0.05 -397.96
1( 2) 1( 2) 39 26 -0.06 356.96 0.01
1( 2) 1( 2) 39 27 -0.02 0.02 0.01
1( 2) 1( 2) 39 28 14.71 0.01 -0.01
1( 2) 1( 2) 39 29 -0.00 -0.01 184.03
1( 2) 1( 2) 39 30 -0.03 202.72 0.01
1( 2) 1( 2) 39 31 -1.13 -0.01 0.01
1( 2) 1( 2) 39 32 -612.80 -0.10 -0.05
1( 2) 1( 2) 39 33 0.12 -747.66 3.22
1( 2) 1( 2) 39 34 -0.06 3.26 741.82
1( 2) 1( 2) 39 35 0.01 -0.00 -0.00
1( 2) 1( 2) 39 36 0.02 -137.26 0.00
1( 2) 1( 2) 39 37 0.01 0.01 -153.55
1( 2) 1( 2) 39 38 302.57 0.05 0.02
1( 2) 1( 2) 39 39 0.00 -0.00 0.00
----------------------------------------------------------------------------
*************************************
Doing QDPT with ONLY SOC!
*************************************
Lowest eigenvalue of the SOC matrix: -1456.66184172 Eh
Energy stabilization: -838.30460 cm-1
Eigenvalues: cm-1 eV Boltzmann populations at T = 300.000 K
0: 0.00 0.0000 1.23e-01
1: 0.00 0.0000 1.23e-01
2: 38.83 0.0048 1.02e-01
3: 38.83 0.0048 1.02e-01
4: 59.76 0.0074 9.23e-02
5: 59.76 0.0074 9.23e-02
6: 68.99 0.0086 8.83e-02
7: 68.99 0.0086 8.83e-02
8: 73.08 0.0091 8.66e-02
9: 73.08 0.0091 8.66e-02
10: 848.24 0.1052 2.10e-03
11: 848.24 0.1052 2.10e-03
12: 869.27 0.1078 1.90e-03
13: 869.27 0.1078 1.90e-03
14: 887.16 0.1100 1.75e-03
15: 887.16 0.1100 1.75e-03
16: 897.17 0.1112 1.66e-03
17: 897.17 0.1112 1.66e-03
18: 1469.99 0.1823 1.07e-04
19: 1469.99 0.1823 1.07e-04
20: 1486.12 0.1843 9.87e-05
21: 1486.12 0.1843 9.87e-05
22: 1506.73 0.1868 8.94e-05
23: 1506.73 0.1868 8.94e-05
24: 1890.75 0.2344 1.42e-05
25: 1890.75 0.2344 1.42e-05
26: 1930.70 0.2394 1.17e-05
27: 1930.70 0.2394 1.17e-05
28: 19397.41 2.4050 4.88e-42
29: 19397.41 2.4050 4.88e-42
30: 19419.77 2.4077 4.38e-42
31: 19419.77 2.4077 4.38e-42
32: 19444.90 2.4109 3.88e-42
33: 19444.90 2.4109 3.88e-42
34: 19448.67 2.4113 3.81e-42
35: 19448.67 2.4113 3.81e-42
36: 19456.39 2.4123 3.67e-42
37: 19456.39 2.4123 3.67e-42
38: 19471.84 2.4142 3.41e-42
39: 19471.84 2.4142 3.41e-42
40: 19498.80 2.4175 3.00e-42
41: 19498.80 2.4175 3.00e-42
42: 19526.86 2.4210 2.62e-42
43: 19526.86 2.4210 2.62e-42
44: 19736.02 2.4470 9.61e-43
45: 19736.02 2.4470 9.61e-43
46: 19809.17 2.4560 6.77e-43
47: 19809.17 2.4560 6.77e-43
48: 20146.25 2.4978 1.34e-43
49: 20146.25 2.4978 1.34e-43
50: 20234.99 2.5088 8.78e-44
51: 20234.99 2.5088 8.78e-44
52: 20242.03 2.5097 8.49e-44
53: 20242.03 2.5097 8.49e-44
54: 20257.55 2.5116 7.88e-44
55: 20257.55 2.5116 7.88e-44
56: 20286.12 2.5152 6.87e-44
57: 20286.12 2.5152 6.87e-44
58: 25744.71 3.1919 2.94e-55
59: 25744.71 3.1919 2.94e-55
60: 25749.50 3.1925 2.87e-55
61: 25749.50 3.1925 2.87e-55
62: 25797.22 3.1984 2.28e-55
63: 25797.22 3.1984 2.28e-55
64: 25812.44 3.2003 2.12e-55
65: 25812.44 3.2003 2.12e-55
66: 25837.50 3.2034 1.88e-55
67: 25837.50 3.2034 1.88e-55
68: 25878.17 3.2085 1.55e-55
69: 25878.17 3.2085 1.55e-55
70: 25935.75 3.2156 1.17e-55
71: 25935.75 3.2156 1.17e-55
72: 26013.60 3.2253 8.08e-56
73: 26013.60 3.2253 8.08e-56
74: 26490.89 3.2845 8.19e-57
75: 26490.89 3.2845 8.19e-57
76: 26513.03 3.2872 7.37e-57
77: 26513.03 3.2872 7.37e-57
78: 26552.73 3.2921 6.09e-57
79: 26552.73 3.2921 6.09e-57
80: 26573.42 3.2947 5.52e-57
81: 26573.42 3.2947 5.52e-57
82: 26615.24 3.2999 4.51e-57
83: 26615.24 3.2999 4.51e-57
84: 26703.02 3.3108 2.96e-57
85: 26703.02 3.3108 2.96e-57
86: 27999.10 3.4714 5.92e-60
87: 27999.10 3.4714 5.92e-60
88: 28052.84 3.4781 4.57e-60
89: 28052.84 3.4781 4.57e-60
90: 28075.40 3.4809 4.10e-60
91: 28075.40 3.4809 4.10e-60
92: 29209.82 3.6216 1.78e-62
93: 29209.82 3.6216 1.78e-62
94: 29307.22 3.6336 1.12e-62
95: 29307.22 3.6336 1.12e-62
96: 44793.35 5.5537 6.20e-95
97: 44793.35 5.5537 6.20e-95
98: 44813.45 5.5562 5.63e-95
99: 44813.45 5.5562 5.63e-95
100: 44850.12 5.5607 4.72e-95
101: 44850.12 5.5607 4.72e-95
102: 45133.40 5.5958 1.21e-95
103: 45133.40 5.5958 1.21e-95
104: 45147.90 5.5976 1.13e-95
105: 45147.90 5.5976 1.13e-95
106: 45173.33 5.6008 1.00e-95
107: 45173.33 5.6008 1.00e-95
108: 45207.08 5.6050 8.52e-96
109: 45207.08 5.6050 8.52e-96
110: 69930.35 8.6703 2.73e-147
111: 69930.35 8.6703 2.73e-147
112: 70071.58 8.6878 1.39e-147
113: 70071.58 8.6878 1.39e-147
114: 70316.33 8.7181 4.29e-148
115: 70316.33 8.7181 4.29e-148
116: 70395.73 8.7280 2.93e-148
117: 70395.73 8.7280 2.93e-148
118: 70518.83 8.7432 1.62e-148
119: 70518.83 8.7432 1.62e-148
The threshold for printing is 0.0100
Eigenvectors:
Weight Real Image : Block Root Spin Ms
STATE 0: 0.0000
0.127581 -0.014879 -0.356874 : 0 0 3/2 3/2
0.371251 0.608779 -0.025298 : 0 1 3/2 1/2
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STATE 1: 0.0000
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STATE 2: 38.8305
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STATE 3: 38.8305
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STATE 4: 59.7552
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STATE 6: 68.9902
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STATE 7: 68.9902
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STATE 8: 73.0815
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STATE 9: 73.0815
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STATE 10: 848.2439
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STATE 13: 869.2715
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0.014232 0.119297 0.000001 : 1 14 1/2 1/2
0.071509 0.000003 -0.267412 : 1 18 1/2 1/2
0.278228 -0.527474 -0.000005 : 1 26 1/2 1/2
0.017577 0.000022 -0.132579 : 1 15 1/2 -1/2
0.260237 -0.000098 0.510134 : 1 25 1/2 -1/2
0.351268 -0.592679 -0.000109 : 1 27 1/2 -1/2
STATE 96: 44793.3467
0.445139 0.000213 0.667187 : 1 28 1/2 1/2
0.241246 -0.491167 0.000153 : 1 30 1/2 1/2
0.310892 -0.000099 -0.557577 : 1 29 1/2 -1/2
STATE 97: 44793.3467
0.310892 -0.446654 -0.333754 : 1 29 1/2 1/2
0.445139 -0.534402 -0.399441 : 1 28 1/2 -1/2
0.241245 -0.294056 0.393417 : 1 30 1/2 -1/2
STATE 98: 44813.4480
0.198476 -0.445507 0.000071 : 1 30 1/2 1/2
0.335342 0.000089 0.579088 : 1 32 1/2 1/2
0.130349 0.000002 0.361039 : 1 29 1/2 -1/2
0.334389 -0.578264 0.000006 : 1 31 1/2 -1/2
STATE 99: 44813.4480
0.130349 0.328591 0.149591 : 1 29 1/2 1/2
0.334389 0.239597 -0.526291 : 1 31 1/2 1/2
0.198476 -0.184651 0.405439 : 1 30 1/2 -1/2
0.335342 -0.527006 -0.240014 : 1 32 1/2 -1/2
STATE 100: 44850.1171
0.091311 -0.000051 -0.302178 : 1 32 1/2 1/2
0.408269 -0.638959 0.000102 : 1 33 1/2 1/2
0.090896 -0.301490 -0.000003 : 1 31 1/2 -1/2
0.408261 0.000001 -0.638953 : 1 34 1/2 -1/2
STATE 101: 44850.1171
0.090896 0.294473 0.064668 : 1 31 1/2 1/2
0.408261 0.137057 -0.624081 : 1 34 1/2 1/2
0.091311 -0.064868 0.295133 : 1 32 1/2 -1/2
0.408269 -0.624064 -0.137158 : 1 33 1/2 -1/2
STATE 102: 45133.4048
0.294934 -0.103855 0.533055 : 1 29 1/2 1/2
0.549025 0.141809 -0.727265 : 1 28 1/2 -1/2
0.154053 0.385239 0.075123 : 1 30 1/2 -1/2
STATE 103: 45133.4048
0.549025 -0.000074 0.740962 : 1 28 1/2 1/2
0.154053 0.392496 0.000034 : 1 30 1/2 1/2
0.294934 -0.000137 0.543078 : 1 29 1/2 -1/2
STATE 104: 45147.8985
0.405255 0.636597 -0.000067 : 1 30 1/2 1/2
0.162063 0.000047 0.402571 : 1 32 1/2 1/2
0.262903 0.000021 -0.512740 : 1 29 1/2 -1/2
0.164644 -0.405763 -0.000022 : 1 31 1/2 -1/2
STATE 105: 45147.8985
0.262903 -0.446714 0.251693 : 1 29 1/2 1/2
0.164644 -0.199185 -0.353510 : 1 31 1/2 1/2
0.405255 -0.312410 -0.554667 : 1 30 1/2 -1/2
0.162063 -0.350762 0.197558 : 1 32 1/2 -1/2
STATE 106: 45173.3308
0.409695 0.000100 0.640074 : 1 32 1/2 1/2
0.091150 -0.301910 0.000049 : 1 33 1/2 1/2
0.407052 0.638006 -0.000006 : 1 31 1/2 -1/2
0.091157 -0.000001 -0.301922 : 1 34 1/2 -1/2
STATE 107: 45173.3308
0.407052 -0.615224 -0.168970 : 1 31 1/2 1/2
0.091157 0.079959 -0.291142 : 1 34 1/2 1/2
0.409695 0.169608 -0.617194 : 1 32 1/2 -1/2
0.091150 -0.291117 -0.080002 : 1 33 1/2 -1/2
STATE 108: 45207.0807
0.499707 0.706900 -0.000178 : 1 33 1/2 1/2
0.499705 -0.000063 -0.706898 : 1 34 1/2 -1/2
STATE 109: 45207.0807
0.499705 -0.055057 -0.704751 : 1 34 1/2 1/2
0.499707 0.704761 -0.054943 : 1 33 1/2 -1/2
STATE 110: 69930.3532
0.286130 0.534911 -0.000171 : 1 36 1/2 1/2
0.462850 0.680331 -0.000107 : 1 35 1/2 -1/2
0.250453 0.000078 0.500452 : 1 37 1/2 -1/2
STATE 111: 69930.3532
0.462850 0.474604 0.487444 : 1 35 1/2 1/2
0.250453 0.358564 -0.349120 : 1 37 1/2 1/2
0.286130 -0.373095 -0.383314 : 1 36 1/2 -1/2
STATE 112: 70071.5811
0.204984 -0.167196 -0.420749 : 1 37 1/2 1/2
0.311631 0.518780 -0.206151 : 1 39 1/2 1/2
0.171287 0.384638 -0.152778 : 1 36 1/2 -1/2
0.311770 0.206116 0.518928 : 1 38 1/2 -1/2
STATE 113: 70071.5811
0.171287 0.413869 -0.000064 : 1 36 1/2 1/2
0.311770 -0.000087 -0.558364 : 1 38 1/2 1/2
0.204984 -0.000001 -0.452752 : 1 37 1/2 -1/2
0.311631 -0.558239 0.000000 : 1 39 1/2 -1/2
STATE 114: 70316.3281
0.269060 -0.518710 0.000050 : 1 36 1/2 1/2
0.534932 0.731391 0.000042 : 1 35 1/2 -1/2
0.194095 0.000021 -0.440562 : 1 37 1/2 -1/2
STATE 115: 70316.3281
0.534932 0.366497 0.632940 : 1 35 1/2 1/2
0.194095 -0.381261 0.220760 : 1 37 1/2 1/2
0.269060 0.259854 0.448927 : 1 36 1/2 -1/2
STATE 116: 70395.7278
0.272612 -0.522123 0.000082 : 1 36 1/2 1/2
0.188637 -0.000068 -0.434324 : 1 38 1/2 1/2
0.349545 -0.000000 0.591224 : 1 37 1/2 -1/2
0.186727 -0.432119 0.000000 : 1 39 1/2 -1/2
STATE 117: 70395.7278
0.349545 0.033064 0.590298 : 1 37 1/2 1/2
0.186727 0.431443 -0.024166 : 1 39 1/2 1/2
0.272612 -0.521310 0.029117 : 1 36 1/2 -1/2
0.188637 0.024221 0.433648 : 1 38 1/2 -1/2
STATE 118: 70518.8280
0.500417 -0.002339 0.707398 : 1 39 1/2 1/2
0.498221 0.705844 0.002445 : 1 38 1/2 -1/2
STATE 119: 70518.8280
0.498221 -0.000111 -0.705848 : 1 38 1/2 1/2
0.500417 0.707402 0.000000 : 1 39 1/2 -1/2
Center of nuclear charge = ( 2.1026, -0.0000, -0.0001)
--------------------------------------------
ZERO-FIELD SPLITTING
(2ND ORDER SPIN-ORBIT COUPLING CONTRIBUTION)
--------------------------------------------
# The ground state is orbitally degenerate. No D-tensor.
*** Storing geometry in DTensor axis frame as CoOH2.CAS_DTensor_HEFF_rotated.xyz ***
--------------
KRAMERS PAIR 1
--------------
Matrix elements Re<1|S|1> 0.000024 -0.000000 0.000003
Matrix elements Re<1|S|2> -0.062012 -0.000006 -0.000002
Matrix elements Im<1|S|2> 1.496495 0.000208 0.000056
Matrix elements Re<1|L|1> 0.000049 -0.000000 0.000006
Matrix elements Re<1|L|2> -0.124251 -0.000012 -0.000005
Matrix elements Im<1|L|2> 2.998473 0.000417 0.000112
-------------------
ELECTRONIC G-MATRIX
-------------------
g-matrix:
-0.496838 -11.989868 0.000196
-0.000046 -0.001666 -0.000000
-0.000018 -0.000447 0.000025
g-factors:
0.000023 0.000025 12.000157 iso = 4.000068
g-shifts:
-2.002296 -2.002295 9.997838 iso = 1.997749
Orientation:
X -0.0001389 -0.0000372 1.0000000
Y 0.9999998 -0.0006347 0.0001389
Z 0.0006347 0.9999998 0.0000373
Notes: (1) The g-matrix conforms to the "BgS" spin Hamiltonian convention.
(2) The principal values are square roots of the eigenvalues of g*gT
(3) Orientations are eigenvectors of g*gT written as column vectors
(4) Tensor is right-handed
-----------------------------------
ELECTRONIC G-MATRIX: S contribution
-----------------------------------
g-matrix:
-0.248336 -5.992922 0.000098
-0.000022 -0.000832 -0.000000
-0.000009 -0.000223 0.000013
g-factors:
0.000012 0.000013 5.998065 iso = 1.999363
g-shifts:
-2.002307 -2.002306 3.995746 iso = -0.002956
Orientation:
X -0.0001388 -0.0000371 1.0000000
Y 0.9999998 -0.0006501 0.0001388
Z 0.0006501 0.9999998 0.0000372
Notes: (1) The g-matrix conforms to the "BgS" spin Hamiltonian convention.
(2) The principal values are square roots of the eigenvalues of g*gT
(3) Orientations are eigenvectors of g*gT written as column vectors
(4) Tensor is right-handed
-----------------------------------
ELECTRONIC G-MATRIX: L contribution
-----------------------------------
g-matrix:
-0.248502 -5.996946 0.000098
-0.000024 -0.000833 -0.000000
-0.000009 -0.000224 0.000012
g-factors:
0.000011 0.000012 6.002092 iso = 2.000705
g-shifts:
-2.002308 -2.002308 3.999773 iso = -0.001614
Orientation:
X -0.0001389 -0.0000373 1.0000000
Y 0.9999998 -0.0006201 0.0001389
Z 0.0006201 0.9999998 0.0000374
Notes: (1) The g-matrix conforms to the "BgS" spin Hamiltonian convention.
(2) The principal values are square roots of the eigenvalues of g*gT
(3) Orientations are eigenvectors of g*gT written as column vectors
(4) Tensor is right-handed
-------------------------------------------------------------------------------------------
TRANSITION MAGNETIC DIPOLE CONTRIBUTIONS
(theta is the angle between the gz component of the lowest and the nth Kramers pairs)
-------------------------------------------------------------------------------------------
Ms States Energy M2 MX MY MZ theta
(cm-1) (au**2) (au) (au) (au) (Deg)
-------------------------------------------------------------------------------------------
0 0 0.00 0.00000000 0.00004891 0.00000000 0.00000581 180.00
0 1 0.00 9.00627820 3.00104615 0.00041691 0.00011230 180.00
1 1 0.00 0.00000000 0.00004891 0.00000000 0.00000581 180.00
----------------------------------------------
ELECTRONIC G-MATRIX FROM EFFECTIVE HAMILTONIAN
----------------------------------------------
Spin multiplicity = 4
g-matrix:
4.525448 0.000513 0.000276
0.000480 1.358106 -0.000086
0.000217 -0.000089 1.447556
g-factors:
1.358106 1.447556 4.525448 iso = 2.443703
g-shifts:
-0.644213 -0.554764 2.523129 iso = 0.441384
Orientation:
X -0.0001541 -0.0000750 1.0000000
Y 0.9999995 -0.0009758 0.0001540
Z 0.0009758 0.9999995 0.0000751
Notes: (1) The g-matrix conforms to the "BgS" spin Hamiltonian convention.
(2) The principal values are square roots of the eigenvalues of g*gT
(3) Orientations are eigenvectors of g*gT written as column vectors
(4) Tensor is right-handed
--------------------------------
SOC CORRECTED EXCITATION SPECTRA
--------------------------------
Dim(SO) = 120
Number of initial states = -1
Center of mass = ( 1.7987, -0.0000, -0.0000)
Nuclear contribution to the dipole moment = 11.245106, -0.000521, -0.001511 au
Calculating the dipole integrals ... done
------------------------------------------------------------------------------------------
SOC CORRECTED ABSORPTION SPECTRUM
------------------------------------------------------------------------------------------
States Energy Wavelength fosc T2 |TX| |TY| |TZ|
(cm-1) (nm) (D**2) (D) (D) (D)
------------------------------------------------------------------------------------------
0 1 0.0 0.0 0.000000000 0.00000 0.00000 0.00000 0.00000
0 2 38.8 257529.5 0.000000000 0.00000 0.00000 0.00083 0.00000
0 3 38.8 257529.4 0.000000000 0.00000 0.00000 0.00000 0.00082
0 4 59.8 167349.5 0.000000000 0.00000 0.00006 0.00000 0.00000
0 5 59.8 167349.5 0.000000000 0.00000 0.00000 0.00000 0.00000
0 6 69.0 144948.2 0.000000000 0.00000 0.00000 0.00002 0.00000
0 7 69.0 144948.2 0.000000000 0.00000 0.00000 0.00000 0.00002
0 8 73.1 136833.6 0.000000000 0.00000 0.00000 0.00000 0.00000
0 9 73.1 136833.6 0.000000000 0.00000 0.00000 0.00000 0.00000
0 10 848.2 11789.1 0.000000000 0.00000 0.00000 0.00003 0.00061
0 11 848.2 11789.1 0.000000000 0.00000 0.00000 0.00066 0.00003
0 12 869.3 11503.9 0.000000000 0.00000 0.00006 0.00000 0.00000
0 13 869.3 11503.9 0.000000000 0.00000 0.00000 0.00000 0.00000
0 14 887.2 11272.0 0.000000000 0.00000 0.00000 0.00002 0.00000
0 15 887.2 11272.0 0.000000000 0.00000 0.00000 0.00000 0.00002
0 16 897.2 11146.2 0.000000000 0.00000 0.00000 0.00000 0.00000
0 17 897.2 11146.2 0.000000000 0.00000 0.00000 0.00000 0.00000
0 18 1470.0 6802.8 0.000000000 0.00000 0.00000 0.00000 0.00000
0 19 1470.0 6802.8 0.000000000 0.00000 0.00003 0.00000 0.00000
0 20 1486.1 6729.0 0.000000000 0.00000 0.00000 0.00000 0.00002
0 21 1486.1 6729.0 0.000000000 0.00000 0.00000 0.00002 0.00000
0 22 1506.7 6636.9 0.000000000 0.00000 0.00000 0.00000 0.00000
0 23 1506.7 6636.9 0.000000000 0.00000 0.00000 0.00000 0.00000
0 24 1890.7 5288.9 0.000000000 0.00000 0.00000 0.00000 0.00001
0 25 1890.7 5288.9 0.000000000 0.00000 0.00000 0.00001 0.00000
0 26 1930.7 5179.5 0.000000000 0.00000 0.00000 0.00000 0.00000
0 27 1930.7 5179.5 0.000000000 0.00000 0.00000 0.00000 0.00000
0 28 19397.4 515.5 0.000000000 0.00000 0.00000 0.00000 0.00000
0 29 19397.4 515.5 0.000000000 0.00000 0.00000 0.00000 0.00000
0 30 19419.8 514.9 0.000000000 0.00000 0.00000 0.00000 0.00001
0 31 19419.8 514.9 0.000000000 0.00000 0.00000 0.00001 0.00000
0 32 19444.9 514.3 0.000000000 0.00000 0.00000 0.00000 0.00000
0 33 19444.9 514.3 0.000000000 0.00000 0.00000 0.00000 0.00000
0 34 19448.7 514.2 0.000000000 0.00000 0.00000 0.00000 0.00000
0 35 19448.7 514.2 0.000000000 0.00000 0.00000 0.00000 0.00000
0 36 19456.4 514.0 0.000000000 0.00000 0.00000 0.00000 0.00000
0 37 19456.4 514.0 0.000000000 0.00000 0.00000 0.00000 0.00000
0 38 19471.8 513.6 0.000000000 0.00000 0.00000 0.00000 0.00006
0 39 19471.8 513.6 0.000000000 0.00000 0.00000 0.00006 0.00000
0 40 19498.8 512.9 0.000000000 0.00000 0.00000 0.00000 0.00000
0 41 19498.8 512.9 0.000000000 0.00000 0.00000 0.00000 0.00000
0 42 19526.9 512.1 0.000000000 0.00000 0.00005 0.00000 0.00000
0 43 19526.9 512.1 0.000000000 0.00000 0.00000 0.00000 0.00000
0 44 19736.0 506.7 0.000000000 0.00000 0.00000 0.00000 0.00002
0 45 19736.0 506.7 0.000000000 0.00000 0.00000 0.00002 0.00000
0 46 19809.2 504.8 0.000000000 0.00000 0.00000 0.00000 0.00000
0 47 19809.2 504.8 0.000000000 0.00000 0.00000 0.00000 0.00000
0 48 20146.3 496.4 0.000000000 0.00000 0.00000 0.00000 0.00000
0 49 20146.3 496.4 0.000000000 0.00000 0.00000 0.00000 0.00000
0 50 20235.0 494.2 0.000000000 0.00000 0.00000 0.00000 0.00000
0 51 20235.0 494.2 0.000000000 0.00000 0.00000 0.00000 0.00000
0 52 20242.0 494.0 0.000000000 0.00000 0.00000 0.00000 0.00000
0 53 20242.0 494.0 0.000000000 0.00000 0.00000 0.00000 0.00000
0 54 20257.6 493.6 0.000000000 0.00000 0.00000 0.00000 0.00000
0 55 20257.6 493.6 0.000000000 0.00000 0.00000 0.00000 0.00000
0 56 20286.1 492.9 0.000000000 0.00000 0.00000 0.00000 0.00002
0 57 20286.1 492.9 0.000000000 0.00000 0.00000 0.00002 0.00000
0 58 25744.7 388.4 0.000000000 0.00000 0.00000 0.00000 0.00000
0 59 25744.7 388.4 0.000000000 0.00000 0.00000 0.00000 0.00000
0 60 25749.5 388.4 0.000000000 0.00000 0.00000 0.00000 0.00000
0 61 25749.5 388.4 0.000000000 0.00000 0.00000 0.00000 0.00000
0 62 25797.2 387.6 0.000000000 0.00000 0.00000 0.00000 0.00000
0 63 25797.2 387.6 0.000000000 0.00000 0.00000 0.00000 0.00000
0 64 25812.4 387.4 0.000000000 0.00000 0.00000 0.00000 0.00000
0 65 25812.4 387.4 0.000000000 0.00000 0.00000 0.00000 0.00000
0 66 25837.5 387.0 0.000000000 0.00000 0.00000 0.00000 0.00000
0 67 25837.5 387.0 0.000000000 0.00000 0.00000 0.00000 0.00000
0 68 25878.2 386.4 0.000000000 0.00000 0.00000 0.00000 0.00001
0 69 25878.2 386.4 0.000000000 0.00000 0.00000 0.00002 0.00000
0 70 25935.8 385.6 0.000000000 0.00000 0.00004 0.00000 0.00000
0 71 25935.8 385.6 0.000000000 0.00000 0.00000 0.00000 0.00000
0 72 26013.6 384.4 0.000000000 0.00000 0.00000 0.00001 0.00000
0 73 26013.6 384.4 0.000000000 0.00000 0.00000 0.00000 0.00001
0 74 26490.9 377.5 0.000000000 0.00000 0.00000 0.00000 0.00000
0 75 26490.9 377.5 0.000000000 0.00000 0.00000 0.00000 0.00000
0 76 26513.0 377.2 0.000000000 0.00000 0.00000 0.00000 0.00000
0 77 26513.0 377.2 0.000000000 0.00000 0.00000 0.00000 0.00000
0 78 26552.7 376.6 0.000000000 0.00000 0.00000 0.00000 0.00000
0 79 26552.7 376.6 0.000000000 0.00000 0.00000 0.00000 0.00000
0 80 26573.4 376.3 0.000000000 0.00000 0.00000 0.00000 0.00000
0 81 26573.4 376.3 0.000000000 0.00000 0.00000 0.00000 0.00000
0 82 26615.2 375.7 0.000000000 0.00000 0.00000 0.00000 0.00000
0 83 26615.2 375.7 0.000000000 0.00000 0.00000 0.00000 0.00000
0 84 26703.0 374.5 0.000000000 0.00000 0.00001 0.00000 0.00000
0 85 26703.0 374.5 0.000000000 0.00000 0.00000 0.00000 0.00000
0 86 27999.1 357.2 0.000000000 0.00000 0.00000 0.00000 0.00000
0 87 27999.1 357.2 0.000000000 0.00000 0.00000 0.00000 0.00000
0 88 28052.8 356.5 0.000000000 0.00000 0.00000 0.00000 0.00000
0 89 28052.8 356.5 0.000000000 0.00000 0.00000 0.00000 0.00000
0 90 28075.4 356.2 0.000000000 0.00000 0.00000 0.00000 0.00000
0 91 28075.4 356.2 0.000000000 0.00000 0.00000 0.00000 0.00000
0 92 29209.8 342.4 0.000000000 0.00000 0.00000 0.00000 0.00000
0 93 29209.8 342.4 0.000000000 0.00000 0.00000 0.00000 0.00000
0 94 29307.2 341.2 0.000000000 0.00000 0.00000 0.00000 0.00000
0 95 29307.2 341.2 0.000000000 0.00000 0.00000 0.00000 0.00000
0 96 44793.3 223.2 0.000000000 0.00000 0.00000 0.00000 0.00000
0 97 44793.3 223.2 0.000000000 0.00000 0.00000 0.00000 0.00000
0 98 44813.4 223.1 0.000000000 0.00000 0.00000 0.00000 0.00000
0 99 44813.4 223.1 0.000000000 0.00000 0.00000 0.00000 0.00000
0 100 44850.1 223.0 0.000000000 0.00000 0.00000 0.00000 0.00000
0 101 44850.1 223.0 0.000000000 0.00000 0.00000 0.00000 0.00000
0 102 45133.4 221.6 0.000000000 0.00000 0.00000 0.00000 0.00000
0 103 45133.4 221.6 0.000000000 0.00000 0.00000 0.00000 0.00000
0 104 45147.9 221.5 0.000000000 0.00000 0.00000 0.00000 0.00000
0 105 45147.9 221.5 0.000000000 0.00000 0.00000 0.00000 0.00000
0 106 45173.3 221.4 0.000000000 0.00000 0.00000 0.00000 0.00000
0 107 45173.3 221.4 0.000000000 0.00000 0.00000 0.00000 0.00000
0 108 45207.1 221.2 0.000000000 0.00000 0.00000 0.00000 0.00004
0 109 45207.1 221.2 0.000000000 0.00000 0.00000 0.00004 0.00000
0 110 69930.4 143.0 0.000000000 0.00000 0.00000 0.00000 0.00000
0 111 69930.4 143.0 0.000000000 0.00000 0.00000 0.00000 0.00000
0 112 70071.6 142.7 0.000000000 0.00000 0.00000 0.00000 0.00000
0 113 70071.6 142.7 0.000000000 0.00000 0.00000 0.00000 0.00000
0 114 70316.3 142.2 0.000000000 0.00000 0.00000 0.00000 0.00000
0 115 70316.3 142.2 0.000000000 0.00000 0.00000 0.00000 0.00000
0 116 70395.7 142.1 0.000000000 0.00000 0.00000 0.00000 0.00000
0 117 70395.7 142.1 0.000000000 0.00000 0.00000 0.00000 0.00000
0 118 70518.8 141.8 0.000000000 0.00000 0.00000 0.00000 0.00000
0 119 70518.8 141.8 0.000000000 0.00000 0.00000 0.00000 0.00000
1 2 38.8 257529.5 0.000000000 0.00000 0.00000 0.00000 0.00082
1 3 38.8 257529.4 0.000000000 0.00000 0.00000 0.00083 0.00000
1 4 59.8 167349.5 0.000000000 0.00000 0.00000 0.00000 0.00000
1 5 59.8 167349.5 0.000000000 0.00000 0.00006 0.00000 0.00000
1 6 69.0 144948.2 0.000000000 0.00000 0.00000 0.00000 0.00002
1 7 69.0 144948.2 0.000000000 0.00000 0.00000 0.00002 0.00000
1 8 73.1 136833.6 0.000000000 0.00000 0.00000 0.00000 0.00000
1 9 73.1 136833.6 0.000000000 0.00000 0.00000 0.00000 0.00000
1 10 848.2 11789.1 0.000000000 0.00000 0.00000 0.00066 0.00003
1 11 848.2 11789.1 0.000000000 0.00000 0.00000 0.00003 0.00061
1 12 869.3 11503.9 0.000000000 0.00000 0.00000 0.00000 0.00000
1 13 869.3 11503.9 0.000000000 0.00000 0.00006 0.00000 0.00000
1 14 887.2 11272.0 0.000000000 0.00000 0.00000 0.00000 0.00002
1 15 887.2 11272.0 0.000000000 0.00000 0.00000 0.00002 0.00000
1 16 897.2 11146.2 0.000000000 0.00000 0.00000 0.00000 0.00000
1 17 897.2 11146.2 0.000000000 0.00000 0.00000 0.00000 0.00000
1 18 1470.0 6802.8 0.000000000 0.00000 0.00003 0.00000 0.00000
1 19 1470.0 6802.8 0.000000000 0.00000 0.00000 0.00000 0.00000
1 20 1486.1 6729.0 0.000000000 0.00000 0.00000 0.00002 0.00000
1 21 1486.1 6729.0 0.000000000 0.00000 0.00000 0.00000 0.00002
1 22 1506.7 6636.9 0.000000000 0.00000 0.00000 0.00000 0.00000
1 23 1506.7 6636.9 0.000000000 0.00000 0.00000 0.00000 0.00000
1 24 1890.7 5288.9 0.000000000 0.00000 0.00000 0.00001 0.00000
1 25 1890.7 5288.9 0.000000000 0.00000 0.00000 0.00000 0.00001
1 26 1930.7 5179.5 0.000000000 0.00000 0.00000 0.00000 0.00000
1 27 1930.7 5179.5 0.000000000 0.00000 0.00000 0.00000 0.00000
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3 93 29171.0 342.8 0.000000000 0.00000 0.00000 0.00000 0.00000
3 94 29268.4 341.7 0.000000000 0.00000 0.00000 0.00000 0.00000
3 95 29268.4 341.7 0.000000000 0.00000 0.00000 0.00000 0.00000
3 96 44754.5 223.4 0.000000000 0.00000 0.00000 0.00000 0.00000
3 97 44754.5 223.4 0.000000000 0.00000 0.00000 0.00000 0.00000
3 98 44774.6 223.3 0.000000000 0.00000 0.00000 0.00000 0.00000
3 99 44774.6 223.3 0.000000000 0.00000 0.00000 0.00000 0.00000
3 100 44811.3 223.2 0.000000000 0.00000 0.00000 0.00001 0.00000
3 101 44811.3 223.2 0.000000000 0.00000 0.00000 0.00000 0.00001
3 102 45094.6 221.8 0.000000000 0.00000 0.00000 0.00000 0.00000
3 103 45094.6 221.8 0.000000000 0.00000 0.00000 0.00000 0.00000
3 104 45109.1 221.7 0.000000000 0.00000 0.00000 0.00000 0.00000
3 105 45109.1 221.7 0.000000000 0.00000 0.00000 0.00000 0.00000
3 106 45134.5 221.6 0.000000000 0.00000 0.00000 0.00001 0.00000
3 107 45134.5 221.6 0.000000000 0.00000 0.00000 0.00000 0.00001
3 108 45168.3 221.4 0.000000000 0.00000 0.00003 0.00000 0.00000
3 109 45168.3 221.4 0.000000000 0.00000 0.00000 0.00000 0.00000
3 110 69891.5 143.1 0.000000000 0.00000 0.00000 0.00000 0.00000
3 111 69891.5 143.1 0.000000000 0.00000 0.00000 0.00000 0.00000
3 112 70032.8 142.8 0.000000000 0.00000 0.00000 0.00000 0.00000
3 113 70032.8 142.8 0.000000000 0.00000 0.00000 0.00000 0.00000
3 114 70277.5 142.3 0.000000000 0.00000 0.00000 0.00000 0.00000
3 115 70277.5 142.3 0.000000000 0.00000 0.00000 0.00000 0.00000
3 116 70356.9 142.1 0.000000000 0.00000 0.00000 0.00000 0.00000
3 117 70356.9 142.1 0.000000000 0.00000 0.00000 0.00000 0.00000
3 118 70480.0 141.9 0.000000000 0.00000 0.00000 0.00000 0.00003
3 119 70480.0 141.9 0.000000000 0.00000 0.00000 0.00003 0.00000
------------------------------------------------------------------------------
SOC CORRECTED DIPOLE MOMENTS
------------------------------------------------------------------------------
TX TY TZ |T|
(Debye) (Debye) (Debye) (Debye)
------------------------------------------------------------------------------
28.58279 -0.00133 -0.00384 28.58279
----------------------------------
QDPT WITH NEVPT2 DIAGONAL ENERGIES
----------------------------------
----------------------------------------------------------------------------
CALCULATED REDUCED SOC MATRIX ELEMENTS
----------------------------------------------------------------------------
Block Root <I|Lx S |J> <I|Ly S |J> <I|Lz S |J>
I(Mult) J(Mult) I J cm-1 cm-1 cm-1
----------------------------------------------------------------------------
0( 4) 0( 4) 0 0 -0.00 -0.00 -0.00
0( 4) 0( 4) 1 0 -1602.49 -0.22 -0.06
0( 4) 0( 4) 1 1 0.00 -0.00 0.00
0( 4) 0( 4) 2 0 -0.03 -0.08 680.60
0( 4) 0( 4) 2 1 0.08 -628.15 0.02
0( 4) 0( 4) 2 2 0.00 0.00 -0.00
0( 4) 0( 4) 3 0 0.08 -627.37 0.03
0( 4) 0( 4) 3 1 0.04 0.07 -680.06
0( 4) 0( 4) 3 2 1056.68 0.33 0.57
0( 4) 0( 4) 3 3 -0.00 0.00 -0.00
0( 4) 0( 4) 4 0 -0.05 0.18 0.03
0( 4) 0( 4) 4 1 35.77 -0.02 0.20
0( 4) 0( 4) 4 2 -0.20 -0.47 1011.09
0( 4) 0( 4) 4 3 -0.03 866.20 0.26
0( 4) 0( 4) 4 4 0.00 -0.00 0.00
0( 4) 0( 4) 5 0 0.48 0.02 60.57
0( 4) 0( 4) 5 1 0.05 -55.70 0.04
0( 4) 0( 4) 5 2 -0.09 -10.85 0.70
0( 4) 0( 4) 5 3 -160.49 0.49 13.44
0( 4) 0( 4) 5 4 8.50 -1.03 1170.22
0( 4) 0( 4) 5 5 -0.00 0.00 0.00
0( 4) 0( 4) 6 0 30.78 -0.07 -0.77
0( 4) 0( 4) 6 1 0.05 0.71 -0.09
0( 4) 0( 4) 6 2 0.18 -658.23 -0.19
0( 4) 0( 4) 6 3 2.38 -0.43 825.31
0( 4) 0( 4) 6 4 535.30 1.08 -19.08
0( 4) 0( 4) 6 5 0.66 -1424.11 -1.30
0( 4) 0( 4) 6 6 -0.00 -0.00 0.00
0( 4) 0( 4) 7 0 -0.00 0.00 0.17
0( 4) 0( 4) 7 1 0.00 -0.11 0.00
0( 4) 0( 4) 7 2 -0.00 0.00 0.00
0( 4) 0( 4) 7 3 -0.24 0.00 -0.00
0( 4) 0( 4) 7 4 0.00 0.00 -4.74
0( 4) 0( 4) 7 5 0.00 -0.07 -0.00
0( 4) 0( 4) 7 6 0.00 -4.47 -0.00
0( 4) 0( 4) 7 7 -0.00 0.00 0.00
0( 4) 0( 4) 8 0 -0.36 -0.00 0.00
0( 4) 0( 4) 8 1 -0.00 -0.00 -0.00
0( 4) 0( 4) 8 2 0.00 -3.14 -0.00
0( 4) 0( 4) 8 3 -0.00 -0.00 4.03
0( 4) 0( 4) 8 4 0.20 0.00 -0.00
0( 4) 0( 4) 8 5 0.00 -4.15 -0.00
0( 4) 0( 4) 8 6 -0.00 0.07 0.00
0( 4) 0( 4) 8 7 -0.08 534.75 0.51
0( 4) 0( 4) 8 8 0.00 -0.00 0.00
0( 4) 0( 4) 9 0 0.00 0.00 0.00
0( 4) 0( 4) 9 1 -0.38 -0.00 0.00
0( 4) 0( 4) 9 2 -0.00 -0.00 4.67
0( 4) 0( 4) 9 3 -0.00 3.80 0.00
0( 4) 0( 4) 9 4 -0.00 -0.00 0.00
0( 4) 0( 4) 9 5 -0.01 0.00 -3.25
0( 4) 0( 4) 9 6 -0.42 0.00 0.05
0( 4) 0( 4) 9 7 -0.04 -0.51 534.74
0( 4) 0( 4) 9 8 -534.47 -0.08 -0.04
0( 4) 0( 4) 9 9 -0.00 -0.00 0.00
0( 4) 1( 2) 0 0 -0.00 -6.44 -0.00
0( 4) 1( 2) 0 1 0.00 0.03 0.01
0( 4) 1( 2) 0 2 0.28 -0.02 0.03
0( 4) 1( 2) 0 3 0.06 0.00 -160.23
0( 4) 1( 2) 0 4 -0.05 167.26 0.01
0( 4) 1( 2) 0 5 -0.14 -0.01 0.00
0( 4) 1( 2) 0 6 599.22 0.10 0.06
0( 4) 1( 2) 0 7 0.05 0.47 -841.76
0( 4) 1( 2) 0 8 -0.12 848.80 0.48
0( 4) 1( 2) 0 9 0.00 -0.00 -0.19
0( 4) 1( 2) 0 10 0.03 -0.00 0.00
0( 4) 1( 2) 0 11 -0.00 0.00 0.00
0( 4) 1( 2) 0 12 0.00 0.88 -0.00
0( 4) 1( 2) 0 13 0.00 0.00 0.59
0( 4) 1( 2) 0 14 0.00 -0.00 -0.00
0( 4) 1( 2) 0 15 2.55 -0.00 0.00
0( 4) 1( 2) 0 16 -4.72 -0.00 0.00
0( 4) 1( 2) 0 17 -0.00 0.00 -0.00
0( 4) 1( 2) 0 18 0.00 -0.00 -3.06
0( 4) 1( 2) 0 19 -0.00 3.22 0.00
0( 4) 1( 2) 0 20 -0.00 -0.00 3.82
0( 4) 1( 2) 0 21 -0.19 0.00 -0.00
0( 4) 1( 2) 0 22 0.02 0.00 0.00
0( 4) 1( 2) 0 23 -0.13 946.13 -0.41
0( 4) 1( 2) 0 24 -0.04 0.44 930.31
0( 4) 1( 2) 0 25 31.22 -0.01 0.03
0( 4) 1( 2) 0 26 0.05 -0.03 -0.01
0( 4) 1( 2) 0 27 -0.01 4.50 0.00
0( 4) 1( 2) 0 28 0.00 0.00 -0.53
0( 4) 1( 2) 0 29 1.99 -0.00 0.01
0( 4) 1( 2) 0 30 -0.00 0.01 0.01
0( 4) 1( 2) 0 31 0.04 -173.78 0.30
0( 4) 1( 2) 0 32 -0.03 0.25 189.92
0( 4) 1( 2) 0 33 2.17 0.01 -0.01
0( 4) 1( 2) 0 34 460.73 0.07 0.03
0( 4) 1( 2) 0 35 -0.00 0.67 0.00
0( 4) 1( 2) 0 36 0.01 -0.01 -0.00
0( 4) 1( 2) 0 37 -8.01 0.00 -0.01
0( 4) 1( 2) 0 38 0.01 0.08 -243.09
0( 4) 1( 2) 0 39 0.03 -247.68 -0.09
0( 4) 1( 2) 1 0 0.00 -0.00 -5.01
0( 4) 1( 2) 1 1 -2.01 -0.01 0.02
0( 4) 1( 2) 1 2 -0.00 -0.03 -0.01
0( 4) 1( 2) 1 3 -0.05 165.13 0.01
0( 4) 1( 2) 1 4 -0.06 -0.00 162.68
0( 4) 1( 2) 1 5 599.17 0.10 0.06
0( 4) 1( 2) 1 6 0.14 0.01 -0.00
0( 4) 1( 2) 1 7 0.12 -848.79 -0.48
0( 4) 1( 2) 1 8 0.05 0.47 -841.75
0( 4) 1( 2) 1 9 -0.00 0.21 -0.00
0( 4) 1( 2) 1 10 -0.00 -0.00 -0.00
0( 4) 1( 2) 1 11 0.03 -0.00 0.00
0( 4) 1( 2) 1 12 0.00 0.00 0.64
0( 4) 1( 2) 1 13 -0.00 -0.84 0.00
0( 4) 1( 2) 1 14 -2.18 0.00 -0.00
0( 4) 1( 2) 1 15 0.00 -0.00 -0.00
0( 4) 1( 2) 1 16 0.00 -0.00 0.00
0( 4) 1( 2) 1 17 -4.84 -0.00 0.00
0( 4) 1( 2) 1 18 -0.00 3.13 -0.00
0( 4) 1( 2) 1 19 0.00 0.00 -3.80
0( 4) 1( 2) 1 20 -0.00 3.20 0.00
0( 4) 1( 2) 1 21 -0.02 -0.00 -0.00
0( 4) 1( 2) 1 22 -0.19 0.00 -0
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