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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:17:18 2019
Host name : nazare065.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 0.90016348 Isotope 1
6 : 0.00000000 0.00000000 -1.19983652 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f]
O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.1998365239
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9001634761
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.466909 0.000000 1.000000 0.000000
IC 8.466909 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 59688.73 MHz ( 1.991002 cm-1)
@ Nuclear repulsion energy : 22.857142857143 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C pz 7
6 C pz 10
7 C pz 13
8 C dxx 14
9 C dyy 17
10 C dzz 19
11 C dxx 20
12 C dyy 23
13 C dzz 25
14 C fxxz 28
15 C fyyz 33
16 C fzzz 35
17 O s 36
18 O s 37
19 O s 38
20 O s 39
21 O pz 42
22 O pz 45
23 O pz 48
24 O dxx 49
25 O dyy 52
26 O dzz 54
27 O dxx 55
28 O dyy 58
29 O dzz 60
30 O fxxz 63
31 O fyyz 68
32 O fzzz 70
Symmetry B1 ( 2)
33 C px 5
34 C px 8
35 C px 11
36 C dxz 16
37 C dxz 22
38 C fxxx 26
39 C fxyy 29
40 C fxzz 31
41 O px 40
42 O px 43
43 O px 46
44 O dxz 51
45 O dxz 57
46 O fxxx 61
47 O fxyy 64
48 O fxzz 66
Symmetry B2 ( 3)
49 C py 6
50 C py 9
51 C py 12
52 C dyz 18
53 C dyz 24
54 C fxxy 27
55 C fyyy 32
56 C fyzz 34
57 O py 41
58 O py 44
59 O py 47
60 O dyz 53
61 O dyz 59
62 O fxxy 62
63 O fyyy 67
64 O fyzz 69
Symmetry A2 ( 4)
65 C dxy 15
66 C dxy 21
67 C fxyz 30
68 O dxy 50
69 O dxy 56
70 O fxyz 65
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00228867 0.00581721 0.01940412
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.63 seconds
Total CPU time used in HERMIT: 0.67 seconds
Total wall time used in HERMIT: 0.19 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.686325 -11.350468 -1.586215 -0.796010 -0.452965
-0.132918
Huckel EWMO eigenvalues for symmetry : 2
-0.720581 -0.302519
Huckel EWMO eigenvalues for symmetry : 3
-0.720581 -0.302519
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:17:18 2019
Host name : nazare065.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -112.481962051 2.42D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.005231
@ MULPOP C 0.38; O -0.38;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.768245399 5.15D-01 -2.86D-01 5 1 1 0
Virial theorem: -V/T = 1.997171
@ MULPOP C 0.05; O -0.05;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -112.780974667 1.17D-01 -1.27D-02 5 1 1 0
Virial theorem: -V/T = 2.000459
@ MULPOP C 0.06; O -0.06;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -112.782145478 3.66D-02 -1.17D-03 5 1 1 0
Virial theorem: -V/T = 2.000908
@ MULPOP C 0.03; O -0.03;
-----------------------------------------------------------------------------
@ 5 -112.782216382 2.23D-02 -7.09D-05 5 1 1 0
Virial theorem: -V/T = 2.000476
@ MULPOP C 0.04; O -0.04;
-----------------------------------------------------------------------------
@ 6 -112.782238592 2.60D-03 -2.22D-05 5 1 1 0
Virial theorem: -V/T = 2.000665
@ MULPOP C 0.04; O -0.04;
-----------------------------------------------------------------------------
@ 7 -112.782239167 4.51D-04 -5.76D-07 5 1 1 0
Virial theorem: -V/T = 2.000671
@ MULPOP C 0.04; O -0.04;
-----------------------------------------------------------------------------
@ 8 -112.782239187 9.24D-05 -1.97D-08 5 1 1 0
Virial theorem: -V/T = 2.000673
@ MULPOP C 0.04; O -0.04;
-----------------------------------------------------------------------------
@ 9 -112.782239188 9.25D-06 -8.48D-10 5 1 1 0
Virial theorem: -V/T = 2.000673
@ MULPOP C 0.04; O -0.04;
-----------------------------------------------------------------------------
@ 10 -112.782239188 1.17D-06 -1.17D-11 5 1 1 0
Virial theorem: -V/T = 2.000673
@ MULPOP C 0.04; O -0.04;
-----------------------------------------------------------------------------
@ 11 -112.782239188 3.14D-07 -1.71D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.782239187900 3.14D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.66489011 -11.35222286 -1.53348995 -0.80542409 -0.55183404
0.26214031 0.32366919 0.64722641 0.81813724 0.83831231
1.04716152 1.23644013 1.51300322 1.77745323 2.31184381
2.70615889 2.82951825 3.13830673 3.25438301 3.41320874
4.10949761 4.83209076 5.41694595 5.95285782 6.74702671
2 B1 -0.64680259 0.14347514 0.42603755 0.78538002 1.06391748
1.86994737 2.21528331 2.91583669 3.26059737 3.34668114
3.83748043 4.24193757 5.51888831 6.84958056 6.99478277
7.62243515
3 B2 -0.64680259 0.14347514 0.42603755 0.78538002 1.06391748
1.86994737 2.21528331 2.91583669 3.26059737 3.34668114
3.83748043 4.24193757 5.51888831 6.84958056 6.99478277
7.62243515
4 A2 0.81813724 1.77745323 3.13830673 3.25438301 5.95285782
6.74702671
E(LUMO) : 0.14347514 au (symmetry 3)
- E(HOMO) : -0.55183404 au (symmetry 1)
------------------------------------------
gap : 0.69530918 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.386 0.078
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.782239187900
@ Nuclear repulsion: 22.857142857143
@ Electronic energy: -135.639382045042
@ Final gradient norm: 0.000000314147
Date and time (Linux) : Wed Oct 9 15:17:18 2019
Host name : nazare065.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0010 0.9979 -0.0316 -0.0117 0.0121 0.1008 -0.0030
2 C :s 0.0036 -0.0051 0.3857 0.5225 0.6504 0.2232 0.3566
3 C :s -0.0001 0.0049 -0.0018 0.0131 -0.0090 -0.3837 0.8057
4 C :s 0.0004 -0.0028 -0.1083 -0.1575 0.2190 3.6253 -2.5480
5 C :pz 0.0010 0.0095 0.3579 0.2118 -0.7166 0.1037 -0.1949
6 C :pz 0.0020 -0.0049 -0.0684 -0.0262 0.0792 0.4120 -0.3079
7 C :pz 0.0007 -0.0028 -0.1104 -0.0983 0.1378 1.7301 1.4077
8 C :dxx -0.0001 0.0002 -0.0069 -0.0023 0.0057 -0.0428 0.1074
9 C :dyy -0.0001 0.0002 -0.0069 -0.0023 0.0057 -0.0428 0.1074
10 C :dzz 0.0002 0.0017 0.0181 0.0117 -0.0128 -0.0420 0.0678
11 C :dxx -0.0000 0.0016 -0.0102 0.0028 0.0029 -0.3409 0.6003
12 C :dyy -0.0000 0.0016 -0.0102 0.0028 0.0029 -0.3409 0.6003
13 C :dzz 0.0005 0.0021 0.0139 0.0143 -0.0124 -0.1199 0.6975
14 C :fxxz -0.0001 0.0001 -0.0014 -0.0021 -0.0005 -0.0098 0.0237
15 C :fyyz -0.0001 0.0001 -0.0014 -0.0021 -0.0005 -0.0098 0.0237
16 C :fzzz -0.0001 0.0004 0.0047 0.0016 -0.0028 0.0137 0.0244
17 O :s 0.9950 -0.0011 -0.0182 -0.0080 0.0029 -0.0085 0.0120
18 O :s -0.0166 -0.0010 0.7880 -0.4860 -0.0614 -0.3046 -0.0549
19 O :s 0.0065 0.0001 -0.0051 -0.0085 0.0025 0.1943 0.0703
20 O :s -0.0039 -0.0004 -0.1159 -0.1195 -0.0093 -3.2871 -1.3892
21 O :pz -0.0048 -0.0030 -0.2632 -0.7639 0.3772 -0.0490 0.1172
22 O :pz 0.0050 0.0051 0.0596 0.0693 -0.0424 0.1456 -0.0914
23 O :pz 0.0029 0.0014 0.0772 0.0809 -0.0114 0.7024 0.3916
24 O :dxx 0.0012 0.0001 -0.0015 -0.0036 0.0017 0.0194 0.0062
25 O :dyy 0.0012 0.0001 -0.0015 -0.0036 0.0017 0.0194 0.0062
26 O :dzz 0.0015 0.0002 0.0073 0.0061 -0.0038 0.0181 0.0039
27 O :dxx 0.0026 -0.0000 -0.0052 -0.0106 0.0067 0.1775 0.0496
28 O :dyy 0.0026 -0.0000 -0.0052 -0.0106 0.0067 0.1775 0.0496
29 O :dzz 0.0021 -0.0012 0.0052 0.0040 -0.0025 0.0882 0.0918
Orbital 8 9 10 11 12 13 14
1 C :s -0.2497 0.0000 -0.0762 -0.2014 0.4743 -0.0632 0.0000
2 C :s -1.0044 0.0000 -0.0382 -0.7647 2.7547 -0.5581 0.0000
3 C :s -0.5544 -0.0000 0.2881 -0.4613 -1.7332 -0.0548 -0.0000
4 C :s 1.1422 -0.0000 -1.5699 -2.6003 2.2718 -0.0519 -0.0000
5 C :pz 0.0269 0.0000 0.4144 -0.0456 -0.1655 -1.6643 0.0000
6 C :pz -1.3044 0.0000 0.4672 -0.9716 -0.8999 0.6740 -0.0000
7 C :pz 0.2209 -0.0000 -1.2969 -2.0282 -0.3491 -0.2212 -0.0000
8 C :dxx -0.0456 0.0151 0.0470 -0.0397 -0.2153 -0.0406 0.0142
9 C :dyy -0.0456 -0.0151 0.0470 -0.0397 -0.2153 -0.0406 -0.0142
10 C :dzz -0.0772 -0.0000 0.0030 -0.0885 -0.2590 0.0886 -0.0000
11 C :dxx -0.3334 -0.4927 0.4876 -0.2697 -1.3795 0.2993 -0.2115
12 C :dyy -0.3334 0.4927 0.4876 -0.2697 -1.3795 0.2993 0.2115
13 C :dzz -0.5716 0.0000 -0.4665 -0.4789 -1.7268 -1.0619 -0.0000
14 C :fxxz 0.0540 -0.0103 -0.0291 0.0491 0.0186 -0.0936 0.0570
15 C :fyyz 0.0540 0.0103 -0.0291 0.0491 0.0186 -0.0936 -0.0570
16 C :fzzz 0.0584 -0.0000 -0.0933 -0.0031 -0.0131 -0.1075 -0.0000
17 O :s -0.0277 -0.0000 0.0524 -0.1751 0.0527 0.1884 0.0000
18 O :s 0.1154 -0.0000 -0.1133 -0.9570 0.1415 0.9060 0.0000
19 O :s 0.2933 0.0000 0.0097 -1.2051 0.0395 0.4289 -0.0000
20 O :s 0.2998 0.0000 1.4496 10.4643 1.9172 -0.1579 0.0000
21 O :pz 0.2015 -0.0000 0.5646 -0.1129 0.2302 -0.4674 0.0000
22 O :pz 0.5991 0.0000 -0.3943 0.0882 -0.3674 -1.1392 -0.0000
23 O :pz -2.2402 0.0000 0.0160 -2.2985 -1.1806 0.7291 -0.0000
24 O :dxx 0.0399 -0.0050 -0.0077 -0.0989 -0.0037 0.0323 -0.0054
25 O :dyy 0.0399 0.0050 -0.0077 -0.0989 -0.0037 0.0323 0.0054
26 O :dzz 0.0113 0.0000 0.0102 -0.1115 0.0070 0.0258 0.0000
27 O :dxx 0.2041 -0.0406 -0.0170 -0.9314 0.0027 0.4078 0.5022
28 O :dyy 0.2041 0.0406 -0.0170 -0.9314 0.0027 0.4078 -0.5022
29 O :dzz 0.2815 -0.0000 0.0976 -0.9603 0.1655 0.1730 -0.0000
30 O :fxxz -0.0392 -0.0011 0.0076 -0.0094 0.0239 0.0365 -0.0014
31 O :fyyz -0.0392 0.0011 0.0076 -0.0094 0.0239 0.0365 0.0014
32 O :fzzz -0.0539 0.0000 0.0135 -0.0199 0.0057 0.0656 0.0000
Orbital 15
1 C :s -0.4418
2 C :s -1.8772
3 C :s -1.3871
4 C :s 0.2928
5 C :pz 1.7320
6 C :pz -5.9282
7 C :pz -1.1870
8 C :dxx -0.1765
9 C :dyy -0.1765
10 C :dzz -0.2452
11 C :dxx -0.4589
12 C :dyy -0.4589
13 C :dzz -1.5333
14 C :fxxz 0.1880
15 C :fyyz 0.1880
16 C :fzzz 0.1556
17 O :s -0.0813
18 O :s -0.5118
19 O :s 0.2461
20 O :s 5.6917
21 O :pz -0.9671
22 O :pz 0.2663
23 O :pz -2.6045
24 O :dxx 0.0263
25 O :dyy 0.0263
26 O :dzz 0.0210
27 O :dxx -0.0512
28 O :dyy -0.0512
29 O :dzz 0.9666
30 O :fxxz -0.0485
31 O :fyyz -0.0485
32 O :fzzz -0.1287
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.4559 -0.6819 0.2575 0.3110 0.1699 4.6033 -0.2494
2 C :px 0.0391 0.2018 1.6494 -0.2306 -0.0493 -7.0610 1.4736
3 C :px 0.0752 -0.6494 -1.3306 -1.0229 0.4164 -0.5808 0.3734
4 C :dxz -0.0294 0.0165 0.0136 -0.0073 -0.0094 0.0242 -0.1485
5 C :dxz -0.0418 -0.0076 -0.0172 -0.4367 1.4335 -0.0929 1.1846
6 C :fxxx -0.0001 -0.0180 -0.1101 0.0180 0.0087 0.4861 -0.0568
7 C :fxyy -0.0001 -0.0180 -0.1101 0.0180 0.0087 0.4861 -0.0568
8 C :fxzz -0.0084 -0.0164 -0.1139 -0.0351 0.0730 0.5223 0.0091
9 O :px -0.7974 0.5320 -0.0817 -0.2839 -0.1104 0.0833 -0.1617
10 O :px 0.0065 -0.1090 0.0701 -1.2177 -0.7516 0.0778 0.0761
11 O :px 0.0181 0.3639 -0.0905 2.0618 -0.6105 -0.0031 -1.1376
12 O :dxz 0.0118 0.0070 -0.0140 0.0225 -0.0308 0.0039 -0.0032
13 O :dxz 0.0305 0.0006 -0.0390 -0.1079 0.1051 0.0630 1.4357
14 O :fxxx -0.0002 0.0090 -0.0067 0.0834 0.0474 -0.0038 -0.0143
15 O :fxyy -0.0002 0.0090 -0.0067 0.0834 0.0474 -0.0038 -0.0143
16 O :fxzz -0.0052 0.0092 -0.0015 0.0963 0.0284 0.0107 -0.0449
Orbital 8 9 10 11
1 C :px -0.0000 -0.0758 -0.1272 -0.9583
2 C :px -0.0000 0.6098 0.5594 6.3451
3 C :px -0.0000 -0.0146 0.4055 -0.4886
4 C :dxz 0.0000 0.8738 -0.3872 -0.1650
5 C :dxz -0.0000 -0.6376 0.7532 -0.0541
6 C :fxxx -0.2031 -0.0849 -0.1736 -0.9187
7 C :fxyy 0.6092 -0.0849 -0.1736 -0.9187
8 C :fxzz 0.0000 -0.2098 0.5822 -1.0196
9 O :px 0.0000 -2.4787 -2.3053 0.3039
10 O :px -0.0000 3.9242 3.1309 -0.2514
11 O :px 0.0000 0.4306 -0.2958 0.0038
12 O :dxz -0.0000 -0.0382 -0.0121 0.0421
13 O :dxz 0.0000 0.1517 0.4371 -0.2862
14 O :fxxx -0.0095 -0.2784 -0.2261 0.0198
15 O :fxyy 0.0284 -0.2784 -0.2261 0.0198
16 O :fxzz 0.0000 -0.2088 -0.3655 0.0108
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.4559 -0.6819 0.2575 0.3110 0.1699 4.6033 -0.2494
2 C :py 0.0391 0.2018 1.6494 -0.2306 -0.0493 -7.0610 1.4736
3 C :py 0.0752 -0.6494 -1.3306 -1.0229 0.4164 -0.5808 0.3734
4 C :dyz -0.0294 0.0165 0.0136 -0.0073 -0.0094 0.0242 -0.1485
5 C :dyz -0.0418 -0.0076 -0.0172 -0.4367 1.4335 -0.0929 1.1846
6 C :fxxy -0.0001 -0.0180 -0.1101 0.0180 0.0087 0.4861 -0.0568
7 C :fyyy -0.0001 -0.0180 -0.1101 0.0180 0.0087 0.4861 -0.0568
8 C :fyzz -0.0084 -0.0164 -0.1139 -0.0351 0.0730 0.5223 0.0091
9 O :py -0.7974 0.5320 -0.0817 -0.2839 -0.1104 0.0833 -0.1617
10 O :py 0.0065 -0.1090 0.0701 -1.2177 -0.7516 0.0778 0.0761
11 O :py 0.0181 0.3639 -0.0905 2.0618 -0.6105 -0.0031 -1.1376
12 O :dyz 0.0118 0.0070 -0.0140 0.0225 -0.0308 0.0039 -0.0032
13 O :dyz 0.0305 0.0006 -0.0390 -0.1079 0.1051 0.0630 1.4357
14 O :fxxy -0.0002 0.0090 -0.0067 0.0834 0.0474 -0.0038 -0.0143
15 O :fyyy -0.0002 0.0090 -0.0067 0.0834 0.0474 -0.0038 -0.0143
16 O :fyzz -0.0052 0.0092 -0.0015 0.0963 0.0284 0.0107 -0.0449
Orbital 8 9 10 11
1 C :py -0.0000 -0.0758 -0.1272 -0.9583
2 C :py -0.0000 0.6098 0.5594 6.3451
3 C :py -0.0000 -0.0146 0.4055 -0.4886
4 C :dyz 0.0000 0.8738 -0.3872 -0.1650
5 C :dyz -0.0000 -0.6376 0.7532 -0.0541
6 C :fxxy 0.6092 -0.0849 -0.1736 -0.9187
7 C :fyyy -0.2031 -0.0849 -0.1736 -0.9187
8 C :fyzz 0.0000 -0.2098 0.5822 -1.0196
9 O :py 0.0000 -2.4787 -2.3053 0.3039
10 O :py -0.0000 3.9242 3.1309 -0.2514
11 O :py 0.0000 0.4306 -0.2958 0.0038
12 O :dyz -0.0000 -0.0382 -0.0121 0.0421
13 O :dyz 0.0000 0.1517 0.4371 -0.2862
14 O :fxxy 0.0284 -0.2784 -0.2261 0.0198
15 O :fyyy -0.0095 -0.2784 -0.2261 0.0198
16 O :fyzz 0.0000 -0.2088 -0.3655 0.0108
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy -0.0301 0.0285 0.5789 1.0175 0.1840 -0.0202
2 C :dxy 0.9854 -0.4230 -0.1688 -0.6053 0.0678 -0.1591
3 C :fxyz 0.0205 0.1140 0.8866 -0.5601 0.4308 -0.1879
4 O :dxy 0.0099 -0.0108 0.0182 0.0053 -0.2473 -1.1504
5 O :dxy 0.0812 1.0044 -0.4543 0.2803 -0.0824 0.7038
6 O :fxyz 0.0022 -0.0029 -0.0905 -0.0289 1.0399 -0.2742
Total CPU time used in SIRIUS : 0.43 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:17:18 2019
Host name : nazare065.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6649
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3522
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -113.1362059156742959
Iter. 1: Coupled cluster CC2 energy : -113.1357315545248241
Iter. 2: Coupled cluster CC2 energy : -113.1418884431484173
Iter. 3: Coupled cluster CC2 energy : -113.1438320115976950
Iter. 4: Coupled cluster CC2 energy : -113.1436439837127494
Iter. 5: Coupled cluster CC2 energy : -113.1436191780014866
Iter. 6: Coupled cluster CC2 energy : -113.1436268704341188
Iter. 7: Coupled cluster CC2 energy : -113.1436268869436645
Iter. 8: Coupled cluster CC2 energy : -113.1436266433270390
Iter. 9: Coupled cluster CC2 energy : -113.1436266343560391
CC2 energy converged to within 0.10D-07 is -113.143626634356
Final 2-norm of the CC vector function: 1.20875216D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7822391879
Total MP2 energy: -113.1362059157
Total CC2 energy: -113.1436266344
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4082422986 11.1088380386
2 0.5006100224 13.6222916585
3 0.5502871177 14.9740741857
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.735384335733769
@@ 1 2 -112.643016611969912
@@ 1 3 -112.593339516651042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6622 %
Double Excitation Contribution : 3.3378 %
||T1||/||T2|| : 5.3814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.670676 |
| 3 3 | 1 1 | 97 | | -0.670676 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.063541 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.063541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.196634
Printed all double excitations greater than 0.036539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3726 %
Double Excitation Contribution : 4.6274 %
||T1||/||T2|| : 4.5399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.799004 |
| 2 2 | 1 1 | 82 | | 0.377838 |
| 3 3 | 1 1 | 97 | | 0.377838 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.045264 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.048868 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.053198 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.049466 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.053198 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.049466 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.069371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195318
Printed all double excitations greater than 0.043023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4857 %
Double Excitation Contribution : 4.5143 %
||T1||/||T2|| : 4.5991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.481248 |
| 1 1 | 2 3 | 56 | | 0.462202 |
| 2 2 | 1 1 | 82 | | -0.471242 |
| 3 3 | 1 1 | 97 | | -0.471242 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.054674 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.089844 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.054674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.195434
Printed all double excitations greater than 0.042494
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3363896284 9.1536274219
2 0.3683434214 10.0231343607
3 0.4826988249 13.1349031814
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.807237005985016
@@ 1 2 -112.775283212965647
@@ 1 3 -112.660927809481265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1249 %
Double Excitation Contribution (+/-): 0.4213 % / 0.4537 %
||T1||/||T2|| : 10.6431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.667432 |
| 3 3 | 1 1 | 97 | | 0.667432 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.041845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.018709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0065 %
Double Excitation Contribution (+/-): 0.2176 % / 0.7759 %
||T1||/||T2|| : 9.9827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.672432 |
| 3 3 | 1 1 | 97 | | 0.672432 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.049410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.199004
Printed all double excitations greater than 0.019935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8301 %
Double Excitation Contribution (+/-): 0.3513 % / 0.8187 %
||T1||/||T2|| : 9.1911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.958250 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.024162 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.024259 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.023411 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.024577 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.025579 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.023411 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.024577 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.025579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021633
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3295912396 8.9686338532
2 0.5246914484 14.2775805929
3 0.6092551918 16.5786771055
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.814035394749055
@@ 2 2 -112.618935186000400
@@ 2 3 -112.534371442574667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1551 %
Double Excitation Contribution : 3.8449 %
||T1||/||T2|| : 5.0009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.934663 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.068602 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.049757 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.055918 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.051671 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.039233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.196117
Printed all double excitations greater than 0.039217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0575 %
Double Excitation Contribution : 6.9425 %
||T1||/||T2|| : 3.6611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.914224 |
| 2 1 | 1 3 | 31 | | 0.202744 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.099045 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.085326 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.094948 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.073796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.192933
Printed all double excitations greater than 0.052697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8062 %
Double Excitation Contribution : 4.1938 %
||T1||/||T2|| : 4.7796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.904095 |
| 2 1 | 2 3 | 32 | | 0.338760 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.089665 |
| 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.058502 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.072504 |
| 2 1 1 1 | 9 12 2 3 | 24 66 | 5094 | 0.048037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195761
Printed all double excitations greater than 0.040957
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2443926053 6.6502610822
2 0.4651150329 12.6564238633
3 0.5877213104 15.9927103866
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.899234029009151
@@ 2 2 -112.678511601411500
@@ 2 3 -112.555905323921522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2936 %
Double Excitation Contribution (+/-): 0.1894 % / 0.5170 %
||T1||/||T2|| : 11.8559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.950600 |
| 2 1 | 2 3 | 32 | | -0.274593 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.018906 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.021868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199292
Printed all double excitations greater than 0.016810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1317 %
Double Excitation Contribution (+/-): 0.5436 % / 1.3246 %
||T1||/||T2|| : 7.2475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.946205 |
| 2 1 | 2 2 | 17 | | -0.258296 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.041858 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.039273 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.046557 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.027946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198123
Printed all double excitations greater than 0.027337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7862 %
Double Excitation Contribution (+/-): 0.3717 % / 0.8421 %
||T1||/||T2|| : 9.0214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.794819 |
| 2 1 | 2 3 | 32 | | 0.554416 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.034696 |
| 2 1 1 1 | 9 12 1 3 | 9 66 | (-) 5079 | -0.022114 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.026293 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.030983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022035
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3295912396 8.9686338532
2 0.5246914484 14.2775805929
3 0.6092551918 16.5786771055
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.814035394749055
@@ 3 2 -112.618935186000400
@@ 3 3 -112.534371442574681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1551 %
Double Excitation Contribution : 3.8449 %
||T1||/||T2|| : 5.0009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.934663 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.055918 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.049757 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.068602 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.039233 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.051671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.196117
Printed all double excitations greater than 0.039217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0575 %
Double Excitation Contribution : 6.9425 %
||T1||/||T2|| : 3.6611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.914224 |
| 3 1 | 1 3 | 31 | | 0.202744 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.085326 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.099045 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.073796 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.094948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.192933
Printed all double excitations greater than 0.052697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8062 %
Double Excitation Contribution : 4.1938 %
||T1||/||T2|| : 4.7796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.904095 |
| 3 1 | 2 3 | 32 | | 0.338760 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.072504 |
| 4 1 2 1 | 6 20 1 3 | 51 74 | 5745 | 0.048037 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.089665 |
| 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.058502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195761
Printed all double excitations greater than 0.040957
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2443926053 6.6502610822
2 0.4651150329 12.6564238633
3 0.5877213104 15.9927103866
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.899234029009136
@@ 3 2 -112.678511601411486
@@ 3 3 -112.555905323921522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2936 %
Double Excitation Contribution (+/-): 0.1894 % / 0.5170 %
||T1||/||T2|| : 11.8559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.950600 |
| 3 1 | 2 3 | 32 | | -0.274593 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.018906 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.021868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199292
Printed all double excitations greater than 0.016810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1317 %
Double Excitation Contribution (+/-): 0.5436 % / 1.3246 %
||T1||/||T2|| : 7.2475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.946205 |
| 3 1 | 2 2 | 17 | | -0.258296 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.046557 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.041858 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.027946 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.039273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198123
Printed all double excitations greater than 0.027337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7862 %
Double Excitation Contribution (+/-): 0.3717 % / 0.8421 %
||T1||/||T2|| : 9.0214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.794819 |
| 3 1 | 2 3 | 32 | | 0.554416 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.030983 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.034696 |
| 1 1 3 1 | 15 20 1 3 | 66 74 | (-) 5760 | -0.022114 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.026293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022035
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3964747063 10.7886255616
2 0.4082421197 11.1088331706
3 0.7275444623 19.7974918923
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.747151928096088
@@ 4 2 -112.735384514628890
@@ 4 3 -112.416082172098214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3415 %
Double Excitation Contribution : 3.6585 %
||T1||/||T2|| : 5.1317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.667389 |
| 3 2 | 1 1 | 19 | | 0.667399 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.056458 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.056457 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.056456 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.056458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.196307
Printed all double excitations greater than 0.038254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7094 %
Double Excitation Contribution : 4.2906 %
||T1||/||T2|| : 4.7230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.667364 |
| 3 2 | 1 1 | 19 | | 0.667363 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.066154 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.060295 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.066154 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.060295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.195662
Printed all double excitations greater than 0.041427
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3884 %
Double Excitation Contribution : 5.6116 %
||T1||/||T2|| : 4.1013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 35 | | 0.664255 |
| 3 2 | 2 1 | 20 | | 0.664147 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.075008 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.078594 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.078609 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.074996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.194307
Printed all double excitations greater than 0.047378
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3683418289 10.0230910278
2 0.3953063359 10.7568325879
3 0.7235943510 19.6900038978
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.775284805419119
@@ 4 2 -112.748320298416189
@@ 4 3 -112.420032283336255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0064 %
Double Excitation Contribution (+/-): 0.2176 % / 0.7760 %
||T1||/||T2|| : 9.9822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.672448 |
| 3 2 | 1 1 | 19 | | 0.672414 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.026163 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.023247 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.026168 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.023245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.199004
Printed all double excitations greater than 0.019936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7619 %
Double Excitation Contribution (+/-): 0.2492 % / 0.9889 %
||T1||/||T2|| : 8.9312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.675882 |
| 3 2 | 1 1 | 19 | | 0.675904 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.031504 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.025593 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.031508 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.025590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.198758
Printed all double excitations greater than 0.022254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2998 %
Double Excitation Contribution (+/-): 0.4203 % / 1.2799 %
||T1||/||T2|| : 7.6038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 35 | | 0.675775 |
| 3 2 | 2 1 | 20 | | 0.675753 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.035879 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.037747 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.037748 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.035879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.198293
Printed all double excitations greater than 0.026078
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -113.1436266343560391
Iter. 1: Coupled cluster CCSD energy : -113.1296729121581848
Iter. 2: Coupled cluster CCSD energy : -113.1378578251652414
Iter. 3: Coupled cluster CCSD energy : -113.1397679567968595
Iter. 4: Coupled cluster CCSD energy : -113.1398160966645037
Iter. 5: Coupled cluster CCSD energy : -113.1398507962478988
Iter. 6: Coupled cluster CCSD energy : -113.1398336335172417
Iter. 7: Coupled cluster CCSD energy : -113.1398294584724624
Iter. 8: Coupled cluster CCSD energy : -113.1398285831561310
Iter. 9: Coupled cluster CCSD energy : -113.1398281356303244
Iter. 10: Coupled cluster CCSD energy : -113.1398281077770349
Iter. 11: Coupled cluster CCSD energy : -113.1398280459581827
Iter. 12: Coupled cluster CCSD energy : -113.1398280455874641
CCSD energy converged to within 0.10D-07 is -113.139828045587
Final 2-norm of the CC vector function: 1.14549127D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7822391879
Total RSTAR energy: -113.1436266344
Total CCSD energy: -113.1398280456
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3908120138 10.6345358609
2 0.5029458786 13.6858535397
3 0.5546194348 15.0919625294
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.749016031803762
@@ 1 2 -112.636882166977074
@@ 1 3 -112.585208610834798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4418 %
Double Excitation Contribution : 5.5582 %
||T1||/||T2|| : 4.1221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.660554 |
| 3 3 | 1 1 | 97 | | -0.660554 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.082915 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.052064 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.082915 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.052064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.194362
Printed all double excitations greater than 0.047152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5547 %
Double Excitation Contribution : 6.4453 %
||T1||/||T2|| : 3.8099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.822048 |
| 2 2 | 1 1 | 82 | | 0.340349 |
| 3 3 | 1 1 | 97 | | 0.340349 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.052545 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.060306 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.067011 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.064204 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.067011 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.064204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.193447
Printed all double excitations greater than 0.050775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7177 %
Double Excitation Contribution : 6.2823 %
||T1||/||T2|| : 3.8623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.383778 |
| 1 1 | 2 3 | 56 | | 0.569482 |
| 2 2 | 1 1 | 82 | | -0.446390 |
| 3 3 | 1 1 | 97 | | -0.446390 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.059672 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.059450 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.066110 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.059450 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.050886 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.050886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.193616
Printed all double excitations greater than 0.050129
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3231468492 8.7932730696
2 0.3567239747 9.7069531325
3 0.4835083865 13.1569324737
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.816681196395109
@@ 1 2 -112.783104070884434
@@ 1 3 -112.656319659091878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9958 %
Double Excitation Contribution (+/-): 0.4272 % / 0.5770 %
||T1||/||T2|| : 9.9288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.666002 |
| 3 3 | 1 1 | 97 | | 0.666002 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.042294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8010 %
Double Excitation Contribution (+/-): 0.1685 % / 1.0305 %
||T1||/||T2|| : 9.0776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.670466 |
| 3 3 | 1 1 | 97 | | 0.670466 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.056391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4111 %
Double Excitation Contribution (+/-): 0.2789 % / 1.3100 %
||T1||/||T2|| : 7.8700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.959796 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.028378 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.028936 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.034731 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.033647 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.034731 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.033647 |
| 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.027242 |
| 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.027242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.198405
Printed all double excitations greater than 0.025210
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3272052190 8.9037069310
2 0.5216241817 14.1941160213
3 0.6051022053 16.4656685935
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.812622826541357
@@ 2 2 -112.618203863893200
@@ 2 3 -112.534725840332413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5731 %
Double Excitation Contribution : 5.4269 %
||T1||/||T2|| : 4.1745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.929975 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.075178 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.064299 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.050491 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.083305 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.049237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.194497
Printed all double excitations greater than 0.046591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2322 %
Double Excitation Contribution : 11.7678 %
||T1||/||T2|| : 2.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.892464 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.086870 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.192778 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.101729 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.094817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.187864
Printed all double excitations greater than 0.068609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5895 %
Double Excitation Contribution : 5.4105 %
||T1||/||T2|| : 4.1812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.939998 |
| 2 1 | 2 3 | 32 | | 0.201208 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.047485 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.103479 |
| 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.067763 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.065378 |
| 2 1 1 1 | 9 12 2 3 | 24 66 | 5094 | 0.046596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194514
Printed all double excitations greater than 0.046521
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2425689640 6.6006372769
2 0.4664516398 12.6927947852
3 0.5841275707 15.8949197546
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.897259081586128
@@ 2 2 -112.673376405814693
@@ 2 3 -112.555700474864096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0313 %
Double Excitation Contribution (+/-): 0.1633 % / 0.8054 %
||T1||/||T2|| : 10.1111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.947821 |
| 2 1 | 2 3 | 32 | | -0.278960 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.020616 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.020720 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.020608 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.031605 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.025241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0218 %
Double Excitation Contribution (+/-): 0.3557 % / 1.6225 %
||T1||/||T2|| : 7.0393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.942765 |
| 2 1 | 2 2 | 17 | | -0.261595 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.040296 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.029002 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.041722 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.044083 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.028797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198012
Printed all double excitations greater than 0.028130
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5188 %
Double Excitation Contribution (+/-): 0.2903 % / 1.1909 %
||T1||/||T2|| : 8.1555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.854898 |
| 2 1 | 2 3 | 32 | | 0.464451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026464 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.042206 |
| 2 1 1 1 | 9 12 1 3 | 9 66 | (-) 5079 | -0.025913 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.030274 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.026399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024341
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3272052190 8.9037069310
2 0.5216241817 14.1941160213
3 0.6051022053 16.4656685935
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.812622826541343
@@ 3 2 -112.618203863893186
@@ 3 3 -112.534725840332428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5731 %
Double Excitation Contribution : 5.4269 %
||T1||/||T2|| : 4.1745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.929975 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.050491 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.064299 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.075178 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.049237 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.083305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.194497
Printed all double excitations greater than 0.046591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2322 %
Double Excitation Contribution : 11.7678 %
||T1||/||T2|| : 2.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.892464 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.086870 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.101729 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.192778 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.094817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.187864
Printed all double excitations greater than 0.068609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5895 %
Double Excitation Contribution : 5.4105 %
||T1||/||T2|| : 4.1812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.939998 |
| 3 1 | 2 3 | 32 | | 0.201208 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.047485 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.065378 |
| 4 1 2 1 | 6 20 1 3 | 51 74 | 5745 | 0.046596 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.103479 |
| 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.067763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194514
Printed all double excitations greater than 0.046521
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2425689640 6.6006372769
2 0.4664516398 12.6927947852
3 0.5841275707 15.8949197546
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.897259081586114
@@ 3 2 -112.673376405814679
@@ 3 3 -112.555700474864111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0313 %
Double Excitation Contribution (+/-): 0.1633 % / 0.8054 %
||T1||/||T2|| : 10.1111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.947821 |
| 3 1 | 2 3 | 32 | | -0.278960 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.020608 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.020616 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.020720 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.031605 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.025241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0218 %
Double Excitation Contribution (+/-): 0.3557 % / 1.6225 %
||T1||/||T2|| : 7.0393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.942765 |
| 3 1 | 2 2 | 17 | | -0.261595 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.041722 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.040296 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.044083 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.029002 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.028797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198012
Printed all double excitations greater than 0.028130
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5188 %
Double Excitation Contribution (+/-): 0.2903 % / 1.1909 %
||T1||/||T2|| : 8.1555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.854898 |
| 3 1 | 2 3 | 32 | | 0.464451 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026464 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.030274 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.026399 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.042206 |
| 1 1 3 1 | 15 20 1 3 | 66 74 | (-) 5760 | -0.025913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024341
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3854124140 10.4876052779
2 0.3908110560 10.6345097988
3 0.7207864647 19.6135974248
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.754415631542074
@@ 4 2 -112.749016989570762
@@ 4 3 -112.419041580867869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0165 %
Double Excitation Contribution : 4.9835 %
||T1||/||T2|| : 4.3665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.661128 |
| 3 2 | 1 1 | 19 | | 0.661129 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.068688 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.068688 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.068688 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.068688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.194953
Printed all double excitations greater than 0.044647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6510 %
Double Excitation Contribution : 7.3490 %
||T1||/||T2|| : 3.5507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.654267 |
| 3 2 | 1 1 | 19 | | 0.654267 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.090214 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.087132 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.077133 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.087132 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.077133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.192511
Printed all double excitations greater than 0.054218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2047 %
Double Excitation Contribution : 7.7953 %
||T1||/||T2|| : 3.4392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 35 | | 0.652475 |
| 3 2 | 2 1 | 20 | | 0.652455 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.069680 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.081747 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.081750 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.069678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.192047
Printed all double excitations greater than 0.055840
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3567257023 9.7070001437
2 0.3787590896 10.3065591088
3 0.7115053819 19.3610463153
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.783102343255038
@@ 4 2 -112.761068956036624
@@ 4 3 -112.428322663653759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8011 %
Double Excitation Contribution (+/-): 0.1685 % / 1.0304 %
||T1||/||T2|| : 9.0779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.670461 |
| 3 2 | 1 1 | 19 | | 0.670458 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.032074 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.024321 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.032075 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.024320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1137 %
Double Excitation Contribution (+/-): 0.1867 % / 1.6996 %
||T1||/||T2|| : 7.2120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.671930 |
| 3 2 | 1 1 | 19 | | 0.671923 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.046635 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.041340 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.028152 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.041340 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.028153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.198105
Printed all double excitations greater than 0.027469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4706 %
Double Excitation Contribution (+/-): 6.6535 % / 90.8759 %
||T1||/||T2|| : 0.1592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.107488 |
| 3 2 | 1 1 | 19 | | 0.107533 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.220930 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.220435 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.220922 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.784917 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.251077 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.251089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.031436
Printed all double excitations greater than 0.197514
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -113.1398280455874641
Iter. 1: Coupled cluster CC3 energy : -113.1583710647304599
Iter. 2: Coupled cluster CC3 energy : -113.1571844527309594
Iter. 3: Coupled cluster CC3 energy : -113.1577295812369215
Iter. 4: Coupled cluster CC3 energy : -113.1579001753761702
Iter. 5: Coupled cluster CC3 energy : -113.1578873630758011
Iter. 6: Coupled cluster CC3 energy : -113.1578915619868866
Iter. 7: Coupled cluster CC3 energy : -113.1578926343831455
Iter. 8: Coupled cluster CC3 energy : -113.1578926235873439
Iter. 9: Coupled cluster CC3 energy : -113.1578926115435024
Iter. 10: Coupled cluster CC3 energy : -113.1578926149915532
CC3 energy converged to within 0.10D-07 is -113.157892614992
Final 2-norm of the CC vector function: 3.62040089D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7822391879
Total RSTAR energy: -113.1398280456
Total CC3 energy: -113.1578926150
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.554619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3898550527 10.6084956241
2 0.4951806387 13.4745506136
3 0.5475668202 14.9000511254
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.768037562330832
@@ 1 2 -112.662711976268810
@@ 1 3 -112.610325794778859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1644 %
Double Excitation Contribution : 6.8356 %
||T1||/||T2|| : 3.6918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.656612 |
| 3 3 | 1 1 | 97 | | -0.656612 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.094470 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.059447 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.094470 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.059447 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.056340 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.056340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.193043
Printed all double excitations greater than 0.052290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7606 %
Double Excitation Contribution : 8.2394 %
||T1||/||T2|| : 3.3372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.839634 |
| 2 2 | 1 1 | 82 | | 0.307163 |
| 3 3 | 1 1 | 97 | | 0.307163 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.062190 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.066834 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.078689 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.075730 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.078689 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.075730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.191583
Printed all double excitations greater than 0.057409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5434 %
Double Excitation Contribution : 8.4566 %
||T1||/||T2|| : 3.2901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.366770 |
| 1 1 | 2 3 | 56 | | 0.590577 |
| 2 2 | 1 1 | 82 | | -0.430894 |
| 3 3 | 1 1 | 97 | | -0.430894 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.065923 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.071658 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.083060 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.071658 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.061680 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.061680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.191357
Printed all double excitations greater than 0.058161
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.547567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389873 10.608980
2 0.495213 13.475429
3 0.547579 14.900391
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.610313302573999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1676 %
Double Excitation Contribution : 6.8324 %
||T1||/||T2|| : 3.6927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.656623 |
| 3 3 | 1 1 | 97 | | -0.656623 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.094441 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.059429 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.094441 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.059429 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.056323 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.056323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.193047
Printed all double excitations greater than 0.052278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7646 %
Double Excitation Contribution : 8.2354 %
||T1||/||T2|| : 3.3381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.839522 |
| 2 2 | 1 1 | 82 | | 0.307329 |
| 3 3 | 1 1 | 97 | | 0.307329 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.062156 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.066815 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.078665 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.075700 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.078665 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.075700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.191588
Printed all double excitations greater than 0.057395
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5492 %
Double Excitation Contribution : 8.4508 %
||T1||/||T2|| : 3.2914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.366961 |
| 1 1 | 2 3 | 56 | | 0.590546 |
| 2 2 | 1 1 | 82 | | -0.430871 |
| 3 3 | 1 1 | 97 | | -0.430871 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.065912 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.071611 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.082982 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.071611 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.061662 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.061662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.191363
Printed all double excitations greater than 0.058140
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.495213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390004 10.612537
2 0.495437 13.481536
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.495437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390003 10.612529
2 0.495437 13.481517
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.662455983475169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2012 %
Double Excitation Contribution : 6.7988 %
||T1||/||T2|| : 3.7025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.656737 |
| 3 3 | 1 1 | 97 | | -0.656737 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.094103 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.059218 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.094103 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.059218 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.056052 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.056052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.193082
Printed all double excitations greater than 0.052149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8067 %
Double Excitation Contribution : 8.1933 %
||T1||/||T2|| : 3.3474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.838487 |
| 2 2 | 1 1 | 82 | | 0.308964 |
| 3 3 | 1 1 | 97 | | 0.308964 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.061868 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.066609 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.078373 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.075407 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.078373 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.075407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.191632
Printed all double excitations greater than 0.057248
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390259 10.619493
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390259 10.619484
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.767633732361304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2636 %
Double Excitation Contribution : 6.7364 %
||T1||/||T2|| : 3.7209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.656952 |
| 3 3 | 1 1 | 97 | | -0.656952 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.093498 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.058860 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.093498 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.058860 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.055496 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.055496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.193146
Printed all double excitations greater than 0.051909
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.483508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3266950345 8.8898241038
2 0.3587427203 9.7618859950
3 0.4749247004 12.9233584946
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.831197580472121
@@ 1 2 -112.799149894677896
@@ 1 3 -112.682967914547149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7591 %
Double Excitation Contribution (+/-): 0.5797 % / 0.6612 %
||T1||/||T2|| : 8.9211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.666030 |
| 3 3 | 1 1 | 97 | | 0.666030 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.052257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4995 %
Double Excitation Contribution (+/-): 0.1918 % / 1.3087 %
||T1||/||T2|| : 8.1021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.670074 |
| 3 3 | 1 1 | 97 | | 0.670074 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.068081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0105 %
Double Excitation Contribution (+/-): 0.3368 % / 1.6527 %
||T1||/||T2|| : 7.0189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.959559 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.031147 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.030546 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.039698 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.038514 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.039698 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.038514 |
| 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.033170 |
| 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.033170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028210
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.474925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326682 8.889460
2 0.358734 9.761640
3 0.474968 12.924535
Converged root to diff. -0.000043 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.682924671172472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7591 %
Double Excitation Contribution (+/-): 0.5797 % / 0.6612 %
||T1||/||T2|| : 8.9211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.666030 |
| 3 3 | 1 1 | 97 | | 0.666030 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.052257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4995 %
Double Excitation Contribution (+/-): 0.1918 % / 1.3087 %
||T1||/||T2|| : 8.1021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.670074 |
| 3 3 | 1 1 | 97 | | 0.670074 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.068081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0115 %
Double Excitation Contribution (+/-): 0.3366 % / 1.6519 %
||T1||/||T2|| : 7.0206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.959563 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.031138 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.030542 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.039692 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.038503 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.039692 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.038503 |
| 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.033162 |
| 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.033162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028203
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.358734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326700 8.889949
2 0.358844 9.764647
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.358844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326700 8.889953
2 0.358844 9.764649
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.799048342715665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7728 %
Double Excitation Contribution (+/-): 0.5689 % / 0.6584 %
||T1||/||T2|| : 8.9714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.666056 |
| 3 3 | 1 1 | 97 | | 0.666056 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.051523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5168 %
Double Excitation Contribution (+/-): 0.1909 % / 1.2923 %
||T1||/||T2|| : 8.1500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.670115 |
| 3 3 | 1 1 | 97 | | 0.670115 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.067323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.198511
Printed all double excitations greater than 0.024357
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.326700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326710 8.890223
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.831182929350518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7756 %
Double Excitation Contribution (+/-): 0.5669 % / 0.6575 %
||T1||/||T2|| : 8.9819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.666065 |
| 3 3 | 1 1 | 97 | | 0.666065 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.051401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022130
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.605102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3227457810 8.7823594477
2 0.5109807464 13.9044934131
3 0.6032300950 16.4147258814
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.835146834035982
@@ 2 2 -112.646911868631321
@@ 2 3 -112.554662520015157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0916 %
Double Excitation Contribution : 6.9084 %
||T1||/||T2|| : 3.6708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.926523 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.088532 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.052678 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.069016 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.061771 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.100379 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.059842 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.052602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.192968
Printed all double excitations greater than 0.052568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0934 %
Double Excitation Contribution : 19.9066 %
||T1||/||T2|| : 2.0059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.849847 |
| 2 1 | 2 2 | 17 | | -0.186901 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.122344 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.097423 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.261971 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.140224 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.137743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.178990
Printed all double excitations greater than 0.089234
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0048 %
Double Excitation Contribution : 6.9952 %
||T1||/||T2|| : 3.6463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.896177 |
| 2 1 | 2 3 | 32 | | 0.326359 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.116287 |
| 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.070094 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.075389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.192878
Printed all double excitations greater than 0.052897
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.603230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322753 8.782561
2 0.510993 13.904818
3 0.603231 16.414746
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.554661770697862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0917 %
Double Excitation Contribution : 6.9083 %
||T1||/||T2|| : 3.6709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.926520 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.088530 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.052678 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.069016 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.061768 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.100377 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.059842 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.052600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.192968
Printed all double excitations greater than 0.052567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0978 %
Double Excitation Contribution : 19.9022 %
||T1||/||T2|| : 2.0061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.849872 |
| 2 1 | 2 2 | 17 | | -0.186894 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.122309 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.097386 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.261951 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.140208 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.137737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.178995
Printed all double excitations greater than 0.089224
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0047 %
Double Excitation Contribution : 6.9953 %
||T1||/||T2|| : 3.6463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.896177 |
| 2 1 | 2 3 | 32 | | 0.326360 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.116287 |
| 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.070094 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.075388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.192878
Printed all double excitations greater than 0.052897
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.510993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323136 8.792983
2 0.511466 13.917706
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.511466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323134 8.792937
2 0.511464 13.917654
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.646428215516210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1415 %
Double Excitation Contribution : 6.8585 %
||T1||/||T2|| : 3.6852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.926577 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.088025 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.052380 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.068890 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.061272 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.099936 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.059615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.193020
Printed all double excitations greater than 0.052378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4492 %
Double Excitation Contribution : 19.5508 %
||T1||/||T2|| : 2.0285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.851710 |
| 2 1 | 2 2 | 17 | | -0.186805 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.120250 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.095459 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.259662 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.138615 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.136535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.179387
Printed all double excitations greater than 0.088433
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.323134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323838 8.812072
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.323838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323836 8.812013
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.834057086859602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2327 %
Double Excitation Contribution : 6.7673 %
||T1||/||T2|| : 3.7117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.926694 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.087102 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.068656 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.060409 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.099132 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.059216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.193114
Printed all double excitations greater than 0.052028
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.584128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2392402893 6.5100594308
2 0.4639590523 12.6249680309
3 0.5801610117 15.7869841939
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.918652325685656
@@ 2 2 -112.693933562652688
@@ 2 3 -112.577731603260062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7645 %
Double Excitation Contribution (+/-): 0.2064 % / 1.0291 %
||T1||/||T2|| : 8.9407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.949016 |
| 2 1 | 2 3 | 32 | | -0.271028 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023786 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.022292 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.024594 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.039705 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.032445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7062 %
Double Excitation Contribution (+/-): 0.5966 % / 2.6971 %
||T1||/||T2|| : 5.4185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.935664 |
| 2 1 | 2 2 | 17 | | -0.260630 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.055227 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.042104 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.059289 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.065814 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.046432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196679
Printed all double excitations greater than 0.036297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9275 %
Double Excitation Contribution (+/-): 0.7476 % / 4.3249 %
||T1||/||T2|| : 4.3260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.673282 |
| 2 1 | 2 3 | 32 | | 0.662975 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.109271 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.057841 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.060467 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.100868 |
| 2 1 3 3 | 10 5 1 1 | 43 56 | (-) 11341 | -0.050559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.194862
Printed all double excitations greater than 0.045044
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.580161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239253 6.510409
2 0.463964 12.625093
3 0.580165 15.787086
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.577727852371268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7645 %
Double Excitation Contribution (+/-): 0.2064 % / 1.0291 %
||T1||/||T2|| : 8.9408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.949016 |
| 2 1 | 2 3 | 32 | | -0.271032 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023785 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.022292 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.024593 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.039706 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.032446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7085 %
Double Excitation Contribution (+/-): 0.5962 % / 2.6953 %
||T1||/||T2|| : 5.4204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.935675 |
| 2 1 | 2 2 | 17 | | -0.260648 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.055198 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.042074 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.059252 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.065788 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.046423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196681
Printed all double excitations greater than 0.036285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9276 %
Double Excitation Contribution (+/-): 0.7476 % / 4.3248 %
||T1||/||T2|| : 4.3260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.673281 |
| 2 1 | 2 3 | 32 | | 0.662976 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.109270 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.057841 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.060467 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.100869 |
| 2 1 3 3 | 10 5 1 1 | 43 56 | (-) 11341 | -0.050559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.194862
Printed all double excitations greater than 0.045044
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.463964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239724 6.523234
2 0.464124 12.629446
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.464124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239724 6.523222
2 0.464124 12.629468
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.693768173708492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7744 %
Double Excitation Contribution (+/-): 0.2050 % / 1.0206 %
||T1||/||T2|| : 8.9775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.948967 |
| 2 1 | 2 3 | 32 | | -0.271372 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023662 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.022260 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.024421 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.039440 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.032174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7971 %
Double Excitation Contribution (+/-): 0.5781 % / 2.6248 %
||T1||/||T2|| : 5.4975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.936204 |
| 2 1 | 2 2 | 17 | | -0.260604 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.054134 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.041033 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.058029 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.064559 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.045628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196771
Printed all double excitations greater than 0.035793
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240514 6.544713
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240512 6.544663
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.917380686224391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7911 %
Double Excitation Contribution (+/-): 0.2026 % / 1.0063 %
||T1||/||T2|| : 9.0401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.948887 |
| 2 1 | 2 3 | 32 | | -0.271932 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023459 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.022205 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.024136 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.039018 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.031699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021990
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.605102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3227457810 8.7823594477
2 0.5109807464 13.9044934131
3 0.6032300950 16.4147258814
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.835146834035982
@@ 3 2 -112.646911868631321
@@ 3 3 -112.554662520015171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0916 %
Double Excitation Contribution : 6.9084 %
||T1||/||T2|| : 3.6708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.926523 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.061771 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.052678 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.069016 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.088532 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.059842 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.100379 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.052602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.192968
Printed all double excitations greater than 0.052568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0934 %
Double Excitation Contribution : 19.9066 %
||T1||/||T2|| : 2.0059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.849847 |
| 3 1 | 2 2 | 17 | | -0.186901 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.097423 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.122344 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.140224 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.261971 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.137743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.178990
Printed all double excitations greater than 0.089234
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0048 %
Double Excitation Contribution : 6.9952 %
||T1||/||T2|| : 3.6463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.896177 |
| 3 1 | 2 3 | 32 | | 0.326359 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.075389 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.116287 |
| 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.070094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.192878
Printed all double excitations greater than 0.052897
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.603230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322753 8.782561
2 0.510993 13.904818
3 0.603231 16.414746
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.554661770697862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0917 %
Double Excitation Contribution : 6.9083 %
||T1||/||T2|| : 3.6709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.926520 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.061768 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.052678 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.069016 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.088530 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.059842 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.100377 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.052600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.192968
Printed all double excitations greater than 0.052567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0978 %
Double Excitation Contribution : 19.9022 %
||T1||/||T2|| : 2.0061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.849872 |
| 3 1 | 2 2 | 17 | | -0.186894 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.097386 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.122309 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.140208 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.261951 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.137737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.178995
Printed all double excitations greater than 0.089224
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0047 %
Double Excitation Contribution : 6.9953 %
||T1||/||T2|| : 3.6463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.896177 |
| 3 1 | 2 3 | 32 | | 0.326360 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.075388 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.116287 |
| 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.070094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.192878
Printed all double excitations greater than 0.052897
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.510993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323136 8.792983
2 0.511466 13.917706
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.511466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323134 8.792937
2 0.511464 13.917654
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.646428215516210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1415 %
Double Excitation Contribution : 6.8585 %
||T1||/||T2|| : 3.6852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.926577 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.061272 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.052380 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.068890 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.088025 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.059615 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.099936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.193020
Printed all double excitations greater than 0.052378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4492 %
Double Excitation Contribution : 19.5508 %
||T1||/||T2|| : 2.0285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.851710 |
| 3 1 | 2 2 | 17 | | -0.186805 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.095459 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.120250 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.138615 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.259662 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.136535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.179387
Printed all double excitations greater than 0.088433
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.323134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323838 8.812072
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.323838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323836 8.812013
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.834057086859588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2327 %
Double Excitation Contribution : 6.7673 %
||T1||/||T2|| : 3.7117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.926694 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.060409 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.068656 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.087102 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.059216 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.099132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.193114
Printed all double excitations greater than 0.052028
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.584128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2392402893 6.5100594308
2 0.4639590523 12.6249680309
3 0.5801610117 15.7869841939
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.918652325685656
@@ 3 2 -112.693933562652688
@@ 3 3 -112.577731603260062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7645 %
Double Excitation Contribution (+/-): 0.2064 % / 1.0291 %
||T1||/||T2|| : 8.9407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.949016 |
| 3 1 | 2 3 | 32 | | -0.271028 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.024594 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023786 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.022292 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.039705 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.032445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7062 %
Double Excitation Contribution (+/-): 0.5966 % / 2.6971 %
||T1||/||T2|| : 5.4185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.935664 |
| 3 1 | 2 2 | 17 | | -0.260630 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.059289 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.055227 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.065814 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.042104 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.046432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196679
Printed all double excitations greater than 0.036297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9275 %
Double Excitation Contribution (+/-): 0.7476 % / 4.3249 %
||T1||/||T2|| : 4.3260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.673282 |
| 3 1 | 2 3 | 32 | | 0.662975 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.109271 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.057841 |
| 3 2 2 1 | 7 2 1 3 | 25 32 | (-) 10171 | -0.050559 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.060467 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.100868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.194862
Printed all double excitations greater than 0.045044
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.580161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239253 6.510409
2 0.463964 12.625093
3 0.580165 15.787086
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.577727852371268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7645 %
Double Excitation Contribution (+/-): 0.2064 % / 1.0291 %
||T1||/||T2|| : 8.9408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.949016 |
| 3 1 | 2 3 | 32 | | -0.271032 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.024593 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023785 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.022292 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.039706 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.032446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7085 %
Double Excitation Contribution (+/-): 0.5962 % / 2.6953 %
||T1||/||T2|| : 5.4204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.935675 |
| 3 1 | 2 2 | 17 | | -0.260648 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.059252 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.055198 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.065788 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.042074 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.046423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196681
Printed all double excitations greater than 0.036285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9276 %
Double Excitation Contribution (+/-): 0.7476 % / 4.3248 %
||T1||/||T2|| : 4.3260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.673281 |
| 3 1 | 2 3 | 32 | | 0.662976 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.109270 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.057841 |
| 3 2 2 1 | 7 2 1 3 | 25 32 | (-) 10171 | -0.050559 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.060467 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.100869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.194862
Printed all double excitations greater than 0.045044
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.463964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239724 6.523234
2 0.464124 12.629446
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.464124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239724 6.523222
2 0.464124 12.629468
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.693768173708492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7744 %
Double Excitation Contribution (+/-): 0.2050 % / 1.0206 %
||T1||/||T2|| : 8.9775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.948967 |
| 3 1 | 2 3 | 32 | | -0.271372 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.024421 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023662 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.022260 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.039440 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.032174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7971 %
Double Excitation Contribution (+/-): 0.5781 % / 2.6248 %
||T1||/||T2|| : 5.4975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.936204 |
| 3 1 | 2 2 | 17 | | -0.260604 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.058029 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.054134 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.064559 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.041033 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.045628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196771
Printed all double excitations greater than 0.035793
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240514 6.544713
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240512 6.544663
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.917380686224391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7911 %
Double Excitation Contribution (+/-): 0.2026 % / 1.0063 %
||T1||/||T2|| : 9.0401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.948887 |
| 3 1 | 2 3 | 32 | | -0.271932 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.024136 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023459 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.022205 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.039018 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.031699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021990
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.720786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3847964428 10.4708438481
2 0.3894022388 10.5961739315
3 0.6532858749 17.7768129411
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.773096172174704
@@ 4 2 -112.768490376216860
@@ 4 3 -112.504606740083418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5390 %
Double Excitation Contribution : 6.4610 %
||T1||/||T2|| : 3.8049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.656395 |
| 3 2 | 1 1 | 19 | | 0.656395 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.083531 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.083531 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.083531 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.083531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.193431
Printed all double excitations greater than 0.050837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6339 %
Double Excitation Contribution : 9.3661 %
||T1||/||T2|| : 3.1108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.647649 |
| 3 2 | 1 1 | 19 | | 0.647649 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.113275 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.100294 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.088445 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.100294 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.088445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.190404
Printed all double excitations greater than 0.061208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3588 %
Double Excitation Contribution : 96.6412 %
||T1||/||T2|| : 0.1864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.068578 |
| 3 2 | 1 1 | 19 | | 0.068578 |
| 4 1 | 1 2 | 7 | | -0.042621 |
| 4 1 | 1 3 | 13 | | 0.144561 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | 0.253901 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | 0.253901 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.818218 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.228973 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.228973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.036654
Printed all double excitations greater than 0.196613
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.653286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384923 10.474277
2 0.389592 10.601327
3 0.655439 17.835403
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.655439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384919 10.474170
2 0.389586 10.601171
3 0.655372 17.833586
Converged root to diff. 0.000067 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.502520377742272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5911 %
Double Excitation Contribution : 6.4089 %
||T1||/||T2|| : 3.8214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.656569 |
| 3 2 | 1 1 | 19 | | 0.656569 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.082990 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.082990 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.082990 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.082990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.193485
Printed all double excitations greater than 0.050632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7082 %
Double Excitation Contribution : 9.2918 %
||T1||/||T2|| : 3.1244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.647911 |
| 3 2 | 1 1 | 19 | | 0.647911 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.112432 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.099787 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.088024 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.099787 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.088024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.190482
Printed all double excitations greater than 0.060965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3786 %
Double Excitation Contribution : 96.6214 %
||T1||/||T2|| : 0.1870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.067951 |
| 3 2 | 1 1 | 19 | | 0.067952 |
| 4 1 | 1 2 | 7 | | -0.042830 |
| 4 1 | 1 3 | 13 | | 0.145870 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | 0.253166 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | 0.253166 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.818087 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.229684 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.229684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.036762
Printed all double excitations greater than 0.196592
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.389586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385390 10.486997
2 0.390259 10.619477
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385389 10.486969
2 0.390257 10.619437
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.767635471600556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7653 %
Double Excitation Contribution : 6.2347 %
||T1||/||T2|| : 3.8780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.657175 |
| 3 2 | 1 1 | 19 | | 0.657175 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.081182 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.081182 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.081182 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.081182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.193665
Printed all double excitations greater than 0.049939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9581 %
Double Excitation Contribution : 9.0419 %
||T1||/||T2|| : 3.1717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.648781 |
| 3 2 | 1 1 | 19 | | 0.648781 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.109576 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.098064 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.086617 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.098064 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.086617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.190744
Printed all double excitations greater than 0.060140
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.385389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385397 10.487177
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.772495924008354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7653 %
Double Excitation Contribution : 6.2347 %
||T1||/||T2|| : 3.8780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.657175 |
| 3 2 | 1 1 | 19 | | 0.657175 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.081182 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.081182 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.081182 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.081182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.193665
Printed all double excitations greater than 0.049939
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.711505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3585618662 9.7569647055
2 0.3775748983 10.2743356267
3 0.6126092637 16.6699460446
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.799330748742619
@@ 4 2 -112.780317716655418
@@ 4 3 -112.545283351310630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4615 %
Double Excitation Contribution (+/-): 0.1936 % / 1.3449 %
||T1||/||T2|| : 7.9999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.669967 |
| 3 2 | 1 1 | 19 | | 0.669967 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.039664 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.030085 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.039664 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.030085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.198456
Printed all double excitations greater than 0.024807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5232 %
Double Excitation Contribution (+/-): 0.2229 % / 2.2538 %
||T1||/||T2|| : 6.2750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.670481 |
| 3 2 | 1 1 | 19 | | 0.670481 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.060460 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.048849 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.032804 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.048849 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.032804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.197508
Printed all double excitations greater than 0.031475
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8247 %
Double Excitation Contribution (+/-): 7.8551 % / 88.3202 %
||T1||/||T2|| : 0.1994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.130162 |
| 2 3 | 2 1 | 35 | | 0.040771 |
| 3 2 | 1 1 | 19 | | 0.130162 |
| 3 2 | 2 1 | 20 | | -0.040771 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.261255 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.241942 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.261255 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.755203 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.228586 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.228586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.039114
Printed all double excitations greater than 0.196138
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.612609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358636 9.758988
2 0.377825 10.281138
3 0.615909 16.759739
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.615909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358640 9.759100
2 0.377826 10.281171
3 0.615803 16.756856
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.615803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358640 9.759096
2 0.377826 10.281170
3 0.615807 16.756949
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.542086055253151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4789 %
Double Excitation Contribution (+/-): 0.1928 % / 1.3283 %
||T1||/||T2|| : 8.0463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.670007 |
| 3 2 | 1 1 | 19 | | 0.670007 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.039265 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.029717 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.039265 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.029717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5554 %
Double Excitation Contribution (+/-): 0.2217 % / 2.2229 %
||T1||/||T2|| : 6.3172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.670583 |
| 3 2 | 1 1 | 19 | | 0.670583 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.059718 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.048426 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.032476 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.048426 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.032476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.197540
Printed all double excitations greater than 0.031270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7086 %
Double Excitation Contribution (+/-): 7.8214 % / 88.4700 %
||T1||/||T2|| : 0.1962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.128278 |
| 2 3 | 2 1 | 35 | | 0.039655 |
| 3 2 | 1 1 | 19 | | 0.128278 |
| 3 2 | 2 1 | 20 | | -0.039655 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.260291 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.241363 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.260291 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.756091 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.229697 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.229697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.038515
Printed all double excitations greater than 0.196256
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.377826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358827 9.764183
2 0.378366 10.295876
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.378366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358828 9.764196
2 0.378367 10.295882
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.779525894340139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5142 %
Double Excitation Contribution (+/-): 0.1910 % / 1.2948 %
||T1||/||T2|| : 8.1427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.670103 |
| 3 2 | 1 1 | 19 | | 0.670103 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.038441 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.028998 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.038441 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.028998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6208 %
Double Excitation Contribution (+/-): 0.2190 % / 2.1603 %
||T1||/||T2|| : 6.4055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.670783 |
| 3 2 | 1 1 | 19 | | 0.670783 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.058192 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.047544 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.031863 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.047544 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.031863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.197606
Printed all double excitations greater than 0.030849
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.358828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358847 9.764726
Converged root to diff. -0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.799045532778635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5164 %
Double Excitation Contribution (+/-): 0.1908 % / 1.2928 %
||T1||/||T2|| : 8.1487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.670114 |
| 3 2 | 1 1 | 19 | | 0.670114 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.038397 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.028958 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.038397 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.028958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.198511
Printed all double excitations greater than 0.024361
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7822391879
Total MP2 energy: -113.1362059157
Total CC2 energy: -113.1436266344
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4082423 | 11.10884 | 89598.827 | 96.66 |
| ^1A1 | 2 | 0.5006100 | 13.62229 | 109871.199 | 95.37 |
| ^1A1 | 3 | 0.5502871 | 14.97407 | 120774.061 | 95.49 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3363896 | 9.15363 | 73828.989 | 99.12 |
| ^3A1 | 2 | 0.3683434 | 10.02313 | 80842.036 | 99.01 |
| ^3A1 | 3 | 0.4826988 | 13.13490 | 105940.146 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3295912 | 8.96863 | 72336.915 | 96.16 |
| ^1B1 | 2 | 0.5246914 | 14.27758 | 115156.461 | 93.06 |
| ^1B1 | 3 | 0.6092552 | 16.57868 | 133716.057 | 95.81 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2443926 | 6.65026 | 53637.976 | 99.29 |
| ^3B1 | 2 | 0.4651150 | 12.65642 | 102080.949 | 98.13 |
| ^3B1 | 3 | 0.5877213 | 15.99271 | 128989.917 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3295912 | 8.96863 | 72336.915 | 96.16 |
| ^1B2 | 2 | 0.5246914 | 14.27758 | 115156.461 | 93.06 |
| ^1B2 | 3 | 0.6092552 | 16.57868 | 133716.057 | 95.81 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2443926 | 6.65026 | 53637.976 | 99.29 |
| ^3B2 | 2 | 0.4651150 | 12.65642 | 102080.949 | 98.13 |
| ^3B2 | 3 | 0.5877213 | 15.99271 | 128989.917 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3964747 | 10.78863 | 87016.139 | 96.34 |
| ^1A2 | 2 | 0.4082421 | 11.10883 | 89598.788 | 95.71 |
| ^1A2 | 3 | 0.7275445 | 19.79749 | 159677.551 | 94.39 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3683418 | 10.02309 | 80841.686 | 99.01 |
| ^3A2 | 2 | 0.3953063 | 10.75683 | 86759.712 | 98.76 |
| ^3A2 | 3 | 0.7235944 | 19.69000 | 158810.602 | 98.30 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7353843357
2 ^1A1 -112.6430166120
3 ^1A1 -112.5933395167
1 ^3A1 -112.8072370060
2 ^3A1 -112.7752832130
3 ^3A1 -112.6609278095
1 ^1B1 -112.8140353947
2 ^1B1 -112.6189351860
3 ^1B1 -112.5343714426
1 ^3B1 -112.8992340290
2 ^3B1 -112.6785116014
3 ^3B1 -112.5559053239
1 ^1B2 -112.8140353947
2 ^1B2 -112.6189351860
3 ^1B2 -112.5343714426
1 ^3B2 -112.8992340290
2 ^3B2 -112.6785116014
3 ^3B2 -112.5559053239
1 ^1A2 -112.7471519281
2 ^1A2 -112.7353845146
3 ^1A2 -112.4160821721
1 ^3A2 -112.7752848054
2 ^3A2 -112.7483202984
3 ^3A2 -112.4200322833
Total SCF energy: -112.7822391879
Total RSTAR energy: -113.1436266344
Total CCSD energy: -113.1398280456
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3908120 | 10.63454 | 85773.322 | 94.44 |
| ^1A1 | 2 | 0.5029459 | 13.68585 | 110383.860 | 93.55 |
| ^1A1 | 3 | 0.5546194 | 15.09196 | 121724.895 | 93.72 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3231468 | 8.79327 | 70922.535 | 99.00 |
| ^3A1 | 2 | 0.3567240 | 9.70695 | 78291.862 | 98.80 |
| ^3A1 | 3 | 0.4835084 | 13.15693 | 106117.824 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3272052 | 8.90371 | 71813.244 | 94.57 |
| ^1B1 | 2 | 0.5216242 | 14.19412 | 114483.274 | 88.23 |
| ^1B1 | 3 | 0.6051022 | 16.46567 | 132804.582 | 94.59 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2425690 | 6.60064 | 53237.733 | 99.03 |
| ^3B1 | 2 | 0.4664516 | 12.69279 | 102374.301 | 98.02 |
| ^3B1 | 3 | 0.5841276 | 15.89492 | 128201.182 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3272052 | 8.90371 | 71813.244 | 94.57 |
| ^1B2 | 2 | 0.5216242 | 14.19412 | 114483.274 | 88.23 |
| ^1B2 | 3 | 0.6051022 | 16.46567 | 132804.582 | 94.59 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2425690 | 6.60064 | 53237.733 | 99.03 |
| ^3B2 | 2 | 0.4664516 | 12.69279 | 102374.301 | 98.02 |
| ^3B2 | 3 | 0.5841276 | 15.89492 | 128201.182 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3854124 | 10.48761 | 84588.247 | 95.02 |
| ^1A2 | 2 | 0.3908111 | 10.63451 | 85773.112 | 92.65 |
| ^1A2 | 3 | 0.7207865 | 19.61360 | 158194.342 | 92.20 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3567257 | 9.70700 | 78292.241 | 98.80 |
| ^3A2 | 2 | 0.3787591 | 10.30656 | 83128.011 | 98.11 |
| ^3A2 | 3 | 0.7115054 | 19.36105 | 156157.380 | 2.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7490160318
2 ^1A1 -112.6368821670
3 ^1A1 -112.5852086108
1 ^3A1 -112.8166811964
2 ^3A1 -112.7831040709
3 ^3A1 -112.6563196591
1 ^1B1 -112.8126228265
2 ^1B1 -112.6182038639
3 ^1B1 -112.5347258403
1 ^3B1 -112.8972590816
2 ^3B1 -112.6733764058
3 ^3B1 -112.5557004749
1 ^1B2 -112.8126228265
2 ^1B2 -112.6182038639
3 ^1B2 -112.5347258403
1 ^3B2 -112.8972590816
2 ^3B2 -112.6733764058
3 ^3B2 -112.5557004749
1 ^1A2 -112.7544156315
2 ^1A2 -112.7490169896
3 ^1A2 -112.4190415809
1 ^3A2 -112.7831023433
2 ^3A2 -112.7610689560
3 ^3A2 -112.4283226637
Total SCF energy: -112.7822391879
Total RSTAR energy: -113.1398280456
Total CC3 energy: -113.1578926150
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3902589 | 10.61948 | 85651.924 | 93.26 |
| ^1A1 | 2 | 0.4954366 | 13.48152 | 108735.771 | 91.81 |
| ^1A1 | 3 | 0.5475793 | 14.90039 | 120179.767 | 91.55 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3267097 | 8.89022 | 71704.487 | 98.78 |
| ^3A1 | 2 | 0.3588443 | 9.76465 | 78757.214 | 98.52 |
| ^3A1 | 3 | 0.4749679 | 12.92454 | 104243.413 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3238355 | 8.81201 | 71073.683 | 93.23 |
| ^1B1 | 2 | 0.5114644 | 13.91765 | 112253.459 | 80.45 |
| ^1B1 | 3 | 0.6032308 | 16.41475 | 132393.866 | 93.00 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2405119 | 6.54466 | 52786.266 | 98.79 |
| ^3B1 | 2 | 0.4641244 | 12.62947 | 101863.540 | 96.80 |
| ^3B1 | 3 | 0.5801648 | 15.78709 | 127331.446 | 94.93 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3238355 | 8.81201 | 71073.683 | 93.23 |
| ^1B2 | 2 | 0.5114644 | 13.91765 | 112253.459 | 80.45 |
| ^1B2 | 3 | 0.6032308 | 16.41475 | 132393.866 | 93.00 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2405119 | 6.54466 | 52786.266 | 98.79 |
| ^3B2 | 2 | 0.4641244 | 12.62947 | 101863.540 | 96.80 |
| ^3B2 | 3 | 0.5801648 | 15.78709 | 127331.446 | 94.93 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3853967 | 10.48718 | 84584.796 | 93.77 |
| ^1A2 | 2 | 0.3902571 | 10.61944 | 85651.542 | 90.96 |
| ^1A2 | 3 | 0.6553722 | 17.83359 | 143837.579 | 3.38 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3588471 | 9.76473 | 78757.830 | 98.52 |
| ^3A2 | 2 | 0.3783667 | 10.29588 | 83041.896 | 97.62 |
| ^3A2 | 3 | 0.6158066 | 16.75695 | 135153.916 | 3.71 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7676337324
2 ^1A1 -112.6624559835
3 ^1A1 -112.6103133026
1 ^3A1 -112.8311829294
2 ^3A1 -112.7990483427
3 ^3A1 -112.6829246712
1 ^1B1 -112.8340570869
2 ^1B1 -112.6464282155
3 ^1B1 -112.5546617707
1 ^3B1 -112.9173806862
2 ^3B1 -112.6937681737
3 ^3B1 -112.5777278524
1 ^1B2 -112.8340570869
2 ^1B2 -112.6464282155
3 ^1B2 -112.5546617707
1 ^3B2 -112.9173806862
2 ^3B2 -112.6937681737
3 ^3B2 -112.5777278524
1 ^1A2 -112.7724959240
2 ^1A2 -112.7676354716
3 ^1A2 -112.5025203777
1 ^3A2 -112.7990455328
2 ^3A2 -112.7795258943
3 ^3A2 -112.5420860553
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 12555.183 1300.997
Date and time (Linux) : Wed Oct 9 15:38:59 2019
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 29 minutes 16 seconds
Total wall time used in DALTON: 21 minutes 41 seconds
Date and time (Linux) : Wed Oct 9 15:38:59 2019
Host name : nazare065.cluster
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