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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 15:26:03 2019
Host name : nazare064.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 2.900
*******************************************************************
*********** 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 1.24308290 Isotope 1
6 : 0.00000000 0.00000000 -1.65691710 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 -1.6569171044
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2430828956
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 : 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 16.146645 0.000000 1.000000 0.000000
IC 16.146645 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 31299.32 MHz ( 1.044033 cm-1)
@ Nuclear repulsion energy : 16.551724137931 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 0.00316054 0.00803329 0.02679616
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 0.57 seconds
Total CPU time used in HERMIT: 0.61 seconds
Total wall time used in HERMIT: 0.17 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
-20.682052 -11.340123 -1.412909 -0.805265 -0.516185
-0.248366
Huckel EWMO eigenvalues for symmetry : 2
-0.658336 -0.364764
Huckel EWMO eigenvalues for symmetry : 3
-0.658336 -0.364764
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:26:03 2019
Host name : nazare064.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 0.20 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -112.345342118 1.99D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.997902
@ MULPOP C 0.87; O -0.87;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.421621720 1.72D+00 -7.63D-02 5 1 1 0
Virial theorem: -V/T = 2.021362
@ MULPOP C -0.17; O 0.17;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.560689914 1.75D-01 -1.39D-01 5 1 1 0
Virial theorem: -V/T = 2.008376
@ MULPOP C 0.33; O -0.33;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.563882567 8.89D-02 -3.19D-03 5 1 1 0
Virial theorem: -V/T = 2.008880
@ MULPOP C 0.38; O -0.38;
4 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 5 -112.565115399 4.42D-02 -1.23D-03 5 1 1 0
Virial theorem: -V/T = 2.008888
@ MULPOP C 0.38; O -0.38;
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 6 -112.565818442 2.25D-02 -7.03D-04 5 1 1 0
Virial theorem: -V/T = 2.008804
@ MULPOP C 0.38; O -0.38;
6 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 7 -112.565992499 2.80D-03 -1.74D-04 5 1 1 0
Virial theorem: -V/T = 2.008783
@ MULPOP C 0.38; O -0.38;
-----------------------------------------------------------------------------
@ 8 -112.565994781 6.33D-04 -2.28D-06 5 1 1 0
Virial theorem: -V/T = 2.008767
@ MULPOP C 0.38; O -0.38;
-----------------------------------------------------------------------------
@ 9 -112.565994855 8.61D-05 -7.38D-08 5 1 1 0
Virial theorem: -V/T = 2.008765
@ MULPOP C 0.38; O -0.38;
-----------------------------------------------------------------------------
@ 10 -112.565994855 5.42D-06 -5.10D-10 5 1 1 0
Virial theorem: -V/T = 2.008765
@ MULPOP C 0.38; O -0.38;
-----------------------------------------------------------------------------
@ 11 -112.565994855 1.08D-06 -3.07D-12 5 1 1 0
Virial theorem: -V/T = 2.008765
@ MULPOP C 0.38; O -0.38;
-----------------------------------------------------------------------------
@ 12 -112.565994855 3.87D-07 -5.68D-14 5 1 1 0
@ *** DIIS converged in 12 iterations !
@ Converged SCF energy, gradient: -112.565994855226 3.87D-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 -20.64866939 -11.50446358 -1.29861347 -0.79755527 -0.54025369
0.22588576 0.27354739 0.44462196 0.67810336 0.80043771
0.98979982 1.15678044 1.27998562 1.75641141 2.08314355
2.53046639 2.69831597 2.92695862 3.17372935 3.20565093
3.48834106 4.14282441 5.10237290 5.62338130 5.69620637
2 B1 -0.50734502 0.01575858 0.40906216 0.79743595 0.92939788
1.76562902 2.05770366 2.86402260 3.04790066 3.34798365
3.61514665 3.82277419 5.56508235 5.90941888 7.02016475
7.26214247
3 B2 -0.50734502 0.01575858 0.40906216 0.79743595 0.92939788
1.76562902 2.05770366 2.86402260 3.04790066 3.34798365
3.61514665 3.82277419 5.56508235 5.90941888 7.02016475
7.26214247
4 A2 0.80043771 1.75641141 2.92695862 3.17372935 5.62338130
6.72560832
E(LUMO) : 0.01575858 au (symmetry 3)
- E(HOMO) : -0.50734502 au (symmetry 3)
------------------------------------------
gap : 0.52310360 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.385 0.077
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.565994855226
@ Nuclear repulsion: 16.551724137931
@ Electronic energy: -129.117718993157
@ Final gradient norm: 0.000000387147
Date and time (Linux) : Wed Oct 9 15:26:03 2019
Host name : nazare064.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 0.0005 0.9970 -0.0073 -0.0007 0.0050 0.0015 0.0013
2 C :s 0.0018 -0.0133 0.2775 0.8934 0.3407 0.3153 0.3894
3 C :s -0.0006 0.0036 -0.0011 0.0266 -0.0022 0.0395 0.9111
4 C :s 0.0007 -0.0007 -0.0529 -0.1307 0.1404 0.7584 -4.3308
5 C :pz -0.0007 0.0068 0.1718 -0.0355 -0.7008 0.4842 -0.1154
6 C :pz 0.0017 -0.0070 -0.0213 0.0081 0.0248 -0.1899 -0.2459
7 C :pz 0.0011 -0.0024 -0.0421 -0.0203 0.1101 1.3418 -0.0644
8 C :dxx -0.0001 0.0009 -0.0029 0.0020 0.0036 0.0148 0.1089
9 C :dyy -0.0001 0.0009 -0.0029 0.0020 0.0036 0.0148 0.1089
10 C :dzz -0.0000 0.0012 0.0081 0.0056 -0.0121 -0.0188 0.1106
11 C :dxx -0.0003 0.0020 -0.0060 0.0086 -0.0014 0.0133 0.6867
12 C :dyy -0.0003 0.0020 -0.0060 0.0086 -0.0014 0.0133 0.6867
13 C :dzz 0.0005 0.0012 0.0099 0.0155 -0.0205 0.0935 0.6803
14 C :fxxz -0.0002 0.0003 -0.0000 -0.0009 -0.0009 0.0190 0.0135
15 C :fyyz -0.0002 0.0003 -0.0000 -0.0009 -0.0009 0.0190 0.0135
16 C :fzzz 0.0001 0.0001 0.0031 0.0009 -0.0015 0.0220 0.0142
17 O :s 0.9958 0.0000 -0.0073 -0.0013 0.0018 0.0291 -0.0182
18 O :s -0.0156 0.0005 0.8758 -0.3721 0.1255 -0.2109 0.0442
19 O :s 0.0052 -0.0003 0.0025 -0.0028 -0.0020 0.0995 -0.0407
20 O :s -0.0017 0.0022 -0.0297 -0.0741 0.0823 -1.6397 0.6652
21 O :pz -0.0039 0.0004 -0.0756 -0.3668 0.6160 0.4753 0.0151
22 O :pz 0.0037 -0.0024 -0.0114 0.0113 -0.0176 -0.0992 0.1027
23 O :pz 0.0021 -0.0011 0.0136 0.0251 0.0150 0.6973 -0.1571
26 O :dzz 0.0013 -0.0000 0.0026 0.0027 -0.0038 0.0119 -0.0023
27 O :dxx 0.0025 -0.0002 -0.0002 -0.0018 0.0002 0.0975 -0.0444
28 O :dyy 0.0025 -0.0002 -0.0002 -0.0018 0.0002 0.0975 -0.0444
29 O :dzz 0.0020 0.0004 0.0078 0.0096 -0.0182 0.0606 -0.0173
Orbital 8 9 10 11 12 13 14
1 C :s 0.0467 0.0908 0.0000 0.0510 0.4161 0.4424 0.0000
2 C :s 0.4172 0.3335 0.0000 0.3279 2.2659 2.2442 0.0000
3 C :s 0.1363 0.1493 -0.0000 -0.1862 -1.0771 -0.8530 -0.0000
4 C :s -1.3121 -0.5412 0.0000 -2.1744 3.3138 0.2885 -0.0000
5 C :pz 0.6660 -0.1968 0.0000 0.2437 0.3622 -1.1049 0.0000
6 C :pz 0.8814 0.7684 -0.0000 -1.1075 -0.3152 0.9676 0.0000
7 C :pz -1.8177 -0.0239 0.0000 -1.5345 1.0587 -0.8294 0.0000
8 C :dxx 0.0108 0.0101 0.0136 -0.0212 -0.1411 -0.1235 -0.0079
9 C :dyy 0.0108 0.0101 -0.0136 -0.0212 -0.1411 -0.1235 0.0079
10 C :dzz 0.0240 0.0117 -0.0000 -0.0169 -0.1587 -0.0943 -0.0000
11 C :dxx 0.1662 0.0276 -0.5010 -0.1024 -1.2254 -0.5018 -0.0988
12 C :dyy 0.1662 0.0276 0.5010 -0.1024 -1.2254 -0.5018 0.0988
13 C :dzz -0.1104 0.4885 -0.0000 -0.3089 -0.3214 -1.5820 0.0000
14 C :fxxz -0.0511 -0.0480 -0.0035 0.0501 0.0277 -0.0793 0.0618
15 C :fyyz -0.0511 -0.0480 0.0035 0.0501 0.0277 -0.0793 -0.0618
16 C :fzzz -0.0759 -0.0148 0.0000 0.0444 0.0340 -0.1084 -0.0000
17 O :s -0.0388 0.0612 0.0000 -0.1715 0.0753 -0.0444 0.0000
18 O :s -0.2344 -0.0620 0.0000 -0.9119 0.3131 -0.0968 0.0000
19 O :s -0.1301 -0.4765 0.0000 -0.9683 0.3468 -0.1175 -0.0000
20 O :s 1.6618 1.3638 -0.0000 7.0657 -3.2767 2.4516 0.0000
21 O :pz 0.5148 -0.2781 0.0000 0.0493 0.1565 -0.0672 -0.0000
22 O :pz -0.0561 -0.6110 -0.0000 0.8931 0.3217 -0.9335 0.0000
23 O :pz -0.3408 1.4585 0.0000 -2.4280 0.3596 -0.5671 0.0000
24 O :dxx -0.0111 -0.0597 -0.0005 -0.0740 0.0250 -0.0031 -0.0076
25 O :dyy -0.0111 -0.0597 0.0005 -0.0740 0.0250 -0.0031 0.0076
26 O :dzz -0.0106 -0.0399 -0.0000 -0.0936 0.0354 -0.0233 -0.0000
27 O :dxx -0.1318 -0.3193 -0.0350 -0.7729 0.2668 -0.1289 0.4952
28 O :dyy -0.1318 -0.3193 0.0350 -0.7729 0.2668 -0.1289 -0.4952
29 O :dzz -0.0346 -0.4201 0.0000 -0.7763 0.2717 0.0192 -0.0000
30 O :fxxz 0.0093 0.0417 0.0013 -0.0551 -0.0226 0.0619 -0.0042
31 O :fyyz 0.0093 0.0417 -0.0013 -0.0551 -0.0226 0.0619 0.0042
32 O :fzzz -0.0004 0.0469 -0.0000 -0.0554 -0.0163 0.0501 -0.0000
Orbital 15
1 C :s -0.1378
2 C :s -0.7771
3 C :s 0.1102
4 C :s -0.0152
5 C :pz -3.4203
6 C :pz 4.8001
7 C :pz 0.5860
8 C :dxx -0.0166
9 C :dyy -0.0166
10 C :dzz 0.0795
11 C :dxx 0.1127
12 C :dyy 0.1127
13 C :dzz 0.1892
14 C :fxxz -0.2474
15 C :fyyz -0.2474
16 C :fzzz -0.3976
17 O :s -0.0935
18 O :s -0.4823
19 O :s -0.0531
20 O :s 0.5506
21 O :pz 0.0626
22 O :pz 0.3103
23 O :pz -0.1783
27 O :dxx -0.2261
28 O :dyy -0.2261
29 O :dzz 0.4022
30 O :fxxz -0.0191
31 O :fyyz -0.0191
32 O :fzzz -0.0226
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.3368 -0.8233 -0.2390 -0.1567 0.0802 4.1076 2.0763
2 C :px 0.0131 0.1212 -1.6316 0.1998 0.0666 -6.1310 -3.4468
3 C :px -0.0066 -0.2903 1.4872 0.4135 -0.4648 -0.3743 -0.4011
4 C :dxz -0.0127 0.0039 -0.0070 -0.0016 0.0169 -0.0204 0.0832
5 C :dxz -0.0406 0.0174 -0.0282 -0.1677 -1.1047 0.2619 -0.5717
6 C :fxxx -0.0003 -0.0103 0.1094 -0.0194 -0.0019 0.4265 0.1963
7 C :fxyy -0.0003 -0.0103 0.1094 -0.0194 -0.0019 0.4265 0.1963
8 C :fxzz -0.0071 -0.0060 0.1112 -0.0005 -0.0117 0.4035 0.3777
9 O :px -0.8305 0.4678 -0.0254 0.2820 0.1050 0.1863 -0.0508
10 O :px 0.0150 -0.0769 -0.0068 1.4230 -0.4100 -0.0469 -0.0568
11 O :px -0.0478 0.1597 -0.1114 -1.4770 0.8643 -0.3358 0.4091
12 O :dxz 0.0044 0.0030 -0.0001 -0.0031 0.0197 -0.0027 0.0001
13 O :dxz 0.0228 0.0085 0.0248 -0.0071 0.0629 0.3849 -0.9560
14 O :fxxx -0.0009 0.0059 0.0013 -0.0998 0.0260 0.0073 0.0043
15 O :fxyy -0.0009 0.0059 0.0013 -0.0998 0.0260 0.0073 0.0043
16 O :fxzz -0.0040 0.0051 -0.0001 -0.0986 0.0329 0.0077 0.0079
Orbital 8 9 10 11
1 C :px -0.0000 -0.1851 -0.0784 0.0469
2 C :px 0.0000 0.2659 0.1845 2.1113
3 C :px -0.0000 0.1753 0.2773 -0.2534
4 C :dxz -0.0000 0.6813 -0.9858 0.0903
5 C :dxz 0.0000 -0.1803 0.7990 -0.3096
6 C :fxxx -0.2041 -0.0985 -0.0875 -0.2708
7 C :fxyy 0.6122 -0.0985 -0.0875 -0.2708
8 C :fxzz 0.0000 0.3417 0.2788 -0.7896
9 O :px -0.0000 -1.9960 -1.7157 -2.7566
10 O :px 0.0000 3.1271 2.6279 4.5307
11 O :px -0.0000 0.0892 -0.2221 0.4101
13 O :dxz 0.0000 0.4123 0.3452 -0.3792
14 O :fxxx -0.0029 -0.2394 -0.1770 -0.2995
15 O :fxyy 0.0087 -0.2394 -0.1770 -0.2995
16 O :fxzz -0.0000 -0.1638 -0.2009 -0.3960
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.3368 -0.8233 -0.2390 -0.1567 0.0802 4.1076 2.0763
2 C :py 0.0131 0.1212 -1.6316 0.1998 0.0666 -6.1310 -3.4468
3 C :py -0.0066 -0.2903 1.4872 0.4135 -0.4648 -0.3743 -0.4011
4 C :dyz -0.0127 0.0039 -0.0070 -0.0016 0.0169 -0.0204 0.0832
5 C :dyz -0.0406 0.0174 -0.0282 -0.1677 -1.1047 0.2619 -0.5717
6 C :fxxy -0.0003 -0.0103 0.1094 -0.0194 -0.0019 0.4265 0.1963
7 C :fyyy -0.0003 -0.0103 0.1094 -0.0194 -0.0019 0.4265 0.1963
8 C :fyzz -0.0071 -0.0060 0.1112 -0.0005 -0.0117 0.4035 0.3777
9 O :py -0.8305 0.4678 -0.0254 0.2820 0.1050 0.1863 -0.0508
10 O :py 0.0150 -0.0769 -0.0068 1.4230 -0.4100 -0.0469 -0.0568
11 O :py -0.0478 0.1597 -0.1114 -1.4770 0.8643 -0.3358 0.4091
12 O :dyz 0.0044 0.0030 -0.0001 -0.0031 0.0197 -0.0027 0.0001
13 O :dyz 0.0228 0.0085 0.0248 -0.0071 0.0629 0.3849 -0.9560
14 O :fxxy -0.0009 0.0059 0.0013 -0.0998 0.0260 0.0073 0.0043
15 O :fyyy -0.0009 0.0059 0.0013 -0.0998 0.0260 0.0073 0.0043
16 O :fyzz -0.0040 0.0051 -0.0001 -0.0986 0.0329 0.0077 0.0079
Orbital 8 9 10 11
1 C :py -0.0000 -0.1851 -0.0784 0.0469
2 C :py 0.0000 0.2659 0.1845 2.1113
3 C :py -0.0000 0.1753 0.2773 -0.2534
4 C :dyz 0.0000 0.6813 -0.9858 0.0903
5 C :dyz -0.0000 -0.1803 0.7990 -0.3096
6 C :fxxy 0.6122 -0.0985 -0.0875 -0.2708
7 C :fyyy -0.2041 -0.0985 -0.0875 -0.2708
8 C :fyzz -0.0000 0.3417 0.2788 -0.7896
9 O :py -0.0000 -1.9960 -1.7157 -2.7566
10 O :py 0.0000 3.1271 2.6279 4.5307
11 O :py 0.0000 0.0892 -0.2221 0.4101
13 O :dyz 0.0000 0.4123 0.3452 -0.3792
14 O :fxxy 0.0087 -0.2394 -0.1770 -0.2995
15 O :fyyy -0.0029 -0.2394 -0.1770 -0.2995
16 O :fyzz -0.0000 -0.1638 -0.2009 -0.3960
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy 0.0273 -0.0157 0.1495 1.1721 -0.0207 0.0264
2 C :dxy -1.0020 -0.1976 -0.0475 -0.6138 0.0714 -0.0723
3 C :fxyz -0.0069 0.1235 0.9818 -0.1279 0.1599 -0.0766
4 O :dxy -0.0009 -0.0153 -0.0138 0.0063 -0.0638 -1.1656
5 O :dxy -0.0700 0.9905 -0.2304 0.0942 0.0036 0.6037
6 O :fxyz 0.0025 -0.0084 -0.0692 0.0090 1.0018 -0.0624
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 15:26:03 2019
Host name : nazare064.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 -20.6487
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5045
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 : -112.9929583757220541
Iter. 1: Coupled cluster CC2 energy : -112.9863648303359156
Iter. 2: Coupled cluster CC2 energy : -113.0181820735495819
Iter. 3: Coupled cluster CC2 energy : -113.0530774510910277
Iter. 4: Coupled cluster CC2 energy : -113.0520087076708364
Iter. 5: Coupled cluster CC2 energy : -113.0506005021347846
Iter. 6: Coupled cluster CC2 energy : -113.0514958745816614
Iter. 7: Coupled cluster CC2 energy : -113.0513841821485670
Iter. 8: Coupled cluster CC2 energy : -113.0513441631375997
Iter. 9: Coupled cluster CC2 energy : -113.0513495327557365
Iter. 10: Coupled cluster CC2 energy : -113.0513475156836449
Iter. 11: Coupled cluster CC2 energy : -113.0513502183109011
Iter. 12: Coupled cluster CC2 energy : -113.0513501709879733
Iter. 13: Coupled cluster CC2 energy : -113.0513503694135409
Iter. 14: Coupled cluster CC2 energy : -113.0513505293572223
Iter. 15: Coupled cluster CC2 energy : -113.0513505824209801
Iter. 16: Coupled cluster CC2 energy : -113.0513506158332291
Iter. 17: Coupled cluster CC2 energy : -113.0513506185299661
CC2 energy converged to within 0.10D-07 is -113.051350618530
Final 2-norm of the CC vector function: 3.16602537D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5659948552
Total MP2 energy: -112.9929583757
Total CC2 energy: -113.0513506185
+--------------------------------------------+
! 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 0.2102813766 5.7220473318
2 0.2467194921 6.7135788923
3 0.4735694733 12.8864808875
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.841069241897273
@@ 1 2 -112.804631126405553
@@ 1 3 -112.577781145249830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0786 %
Double Excitation Contribution : 7.9214 %
||T1||/||T2|| : 3.4094
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 | | -0.667586 |
| 3 3 | 1 1 | 97 | | 0.667586 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.134526 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.063217 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.134526 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.063217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.191915
Printed all double excitations greater than 0.056290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4280 %
Double Excitation Contribution : 13.5720 %
||T1||/||T2|| : 2.5235
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 | | 0.227557 |
| 2 2 | 1 1 | 82 | | 0.610580 |
| 3 3 | 1 1 | 97 | | 0.610580 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.136110 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.227223 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.136110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.185933
Printed all double excitations greater than 0.073680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7081 %
Double Excitation Contribution : 8.2919 %
||T1||/||T2|| : 3.3257
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 | | 0.891828 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.063663 |
| 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | -0.069923 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.116717 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.116717 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.084025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9158
Printed all single excitations greater than 0.191529
Printed all double excitations greater than 0.057591
--------------------------
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 0.1505892201 4.0977411254
2 0.1770559160 4.8179365571
3 0.3697484842 10.0613680644
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.900761398452531
@@ 1 2 -112.874294702524821
@@ 1 3 -112.681602134339514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8750 %
Double Excitation Contribution (+/-): 1.4077 % / 0.7173 %
||T1||/||T2|| : 6.7866
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 | | 0.685200 |
| 3 3 | 1 1 | 97 | | 0.685200 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.093343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.197864
Printed all double excitations greater than 0.029155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4642 %
Double Excitation Contribution (+/-): 0.4377 % / 2.0981 %
||T1||/||T2|| : 6.1996
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 | | 0.686063 |
| 3 3 | 1 1 | 97 | | -0.686063 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.108518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197448
Printed all double excitations greater than 0.031848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2546 %
Double Excitation Contribution (+/-): 0.5757 % / 1.1697 %
||T1||/||T2|| : 7.5029
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 | | 0.893964 |
| 1 1 | 3 3 | 57 | | 0.387865 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.038671 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.048580 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.038671 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.048580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026423
*******************************************************************************
--------------------------
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. 47
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2166730025 5.8959723176
2 0.4181143059 11.3774690207
3 0.4439559089 12.0806548092
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.834677616078721
@@ 2 2 -112.633236312661481
@@ 2 3 -112.607394709637546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5915 %
Double Excitation Contribution : 7.4085 %
||T1||/||T2|| : 3.5353
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 | | 0.945467 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.070180 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.059882 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.129546 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.109273 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.062388 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.055623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.192449
Printed all double excitations greater than 0.054437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4732 %
Double Excitation Contribution : 8.5268 %
||T1||/||T2|| : 3.2753
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 | | 0.832270 |
| 1 2 | 3 1 | 48 | | 0.268437 |
| 2 1 | 1 2 | 16 | | -0.372287 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.139292 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.109222 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.100500 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.074958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.191283
Printed all double excitations greater than 0.058401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5544 %
Double Excitation Contribution : 11.4456 %
||T1||/||T2|| : 2.7815
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 | | 0.602847 |
| 1 2 | 3 1 | 48 | | 0.208520 |
| 2 1 | 1 2 | 16 | | 0.663311 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 1 | 4 2 | 82 | 0.072297 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.068995 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.081391 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.077947 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.168526 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.143416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.188207
Printed all double excitations greater than 0.067663
*******************************************************************************
--------------------------
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. 47
3 4.98846560D-01 6.26023245D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.17037349
2 0.38835427
3 0.49884656
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00626023
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1706166571 4.6427154100
2 0.3429134063 9.3311484487
3 0.3930448225 10.6952936760
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.880733961392281
@@ 2 2 -112.708437212263689
@@ 2 3 -112.658305796060162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3061 %
Double Excitation Contribution (+/-): 0.4940 % / 1.1999 %
||T1||/||T2|| : 7.6180
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 | | 0.955286 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.039253 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.039898 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.051876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.198299
Printed all double excitations greater than 0.026030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6994 %
Double Excitation Contribution (+/-): 0.8430 % / 2.4576 %
||T1||/||T2|| : 5.4127
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 | | -0.276390 |
| 2 1 | 1 2 | 16 | | -0.903631 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.038287 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.067530 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.064571 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.083074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.196672
Printed all double excitations greater than 0.036335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9638 %
Double Excitation Contribution (+/-): 0.5105 % / 1.5258 %
||T1||/||T2|| : 6.9361
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 | | 0.903735 |
| 1 2 | 3 1 | 48 | | 0.345779 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.062404 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.048314 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.055141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.197953
Printed all double excitations greater than 0.028539
*******************************************************************************
--------------------------
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. 53
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2166730025 5.8959723176
2 0.4181143059 11.3774690207
3 0.4439559089 12.0806548092
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.834677616078721
@@ 3 2 -112.633236312661481
@@ 3 3 -112.607394709637546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5915 %
Double Excitation Contribution : 7.4085 %
||T1||/||T2|| : 3.5353
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 | | 0.945467 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.070180 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.059882 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.109273 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.129546 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.055623 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.062388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.192449
Printed all double excitations greater than 0.054437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4732 %
Double Excitation Contribution : 8.5268 %
||T1||/||T2|| : 3.2753
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 | | 0.832270 |
| 1 3 | 3 1 | 54 | | 0.268437 |
| 3 1 | 1 2 | 16 | | -0.372287 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.109222 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.074958 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.100500 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.139292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.191283
Printed all double excitations greater than 0.058401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5544 %
Double Excitation Contribution : 11.4456 %
||T1||/||T2|| : 2.7815
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 | | 0.602847 |
| 1 3 | 3 1 | 54 | | 0.208520 |
| 3 1 | 1 2 | 16 | | 0.663311 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 2 2 1 | 19 2 | 97 | 0.072297 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.068995 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.077947 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.143416 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.168526 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.081391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.188207
Printed all double excitations greater than 0.067663
*******************************************************************************
--------------------------
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. 53
3 4.98846560D-01 6.26023245D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.17037349
2 0.38835427
3 0.49884656
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00626023
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1706166571 4.6427154101
2 0.3429134062 9.3311484482
3 0.3930448225 10.6952936761
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.880733961388955
@@ 3 2 -112.708437212281979
@@ 3 3 -112.658305796054535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3061 %
Double Excitation Contribution (+/-): 0.4940 % / 1.1999 %
||T1||/||T2|| : 7.6180
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 | | 0.955286 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.051876 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.039253 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.039898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.198299
Printed all double excitations greater than 0.026030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6994 %
Double Excitation Contribution (+/-): 0.8430 % / 2.4576 %
||T1||/||T2|| : 5.4127
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 | | -0.276390 |
| 3 1 | 1 2 | 16 | | -0.903631 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.038287 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.083074 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.067530 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.064571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.196672
Printed all double excitations greater than 0.036335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9638 %
Double Excitation Contribution (+/-): 0.5105 % / 1.5258 %
||T1||/||T2|| : 6.9361
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 | | 0.903735 |
| 1 3 | 3 1 | 54 | | 0.345779 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.055141 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.062404 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.048314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.197953
Printed all double excitations greater than 0.028539
*******************************************************************************
--------------------------
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 0.1990295927 5.4158707163
2 0.2102838822 5.7221155129
3 0.5994051586 16.3106440688
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.852321025822206
@@ 4 2 -112.841066736284517
@@ 4 3 -112.451945459902973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4056 %
Double Excitation Contribution : 9.5944 %
||T1||/||T2|| : 3.0696
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 | | -0.661402 |
| 3 2 | 1 1 | 19 | | 0.661443 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.119514 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.119507 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.119511 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.119518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.190164
Printed all double excitations greater than 0.061950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6370 %
Double Excitation Contribution : 11.3630 %
||T1||/||T2|| : 2.7929
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 | | 0.654986 |
| 3 2 | 1 1 | 19 | | 0.654996 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.136422 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.127533 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.136422 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.127533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.188294
Printed all double excitations greater than 0.067418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4905 %
Double Excitation Contribution : 13.5095 %
||T1||/||T2|| : 2.5303
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 | | 0.640100 |
| 3 2 | 2 1 | 20 | | 0.640079 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.147292 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.152534 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.152537 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.147289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.186001
Printed all double excitations greater than 0.073511
*******************************************************************************
--------------------------
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 0.1770546046 4.8179008708
2 0.1970108954 5.3609391683
3 0.6010423271 16.3551936878
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.874296013970948
@@ 4 2 -112.854339723129385
@@ 4 3 -112.450308291479473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4643 %
Double Excitation Contribution (+/-): 0.4377 % / 2.0980 %
||T1||/||T2|| : 6.1997
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 | | 0.686087 |
| 3 2 | 1 1 | 19 | | 0.686041 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.056569 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.051944 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.056568 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.051941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197448
Printed all double excitations greater than 0.031848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8746 %
Double Excitation Contribution (+/-): 0.4783 % / 2.6471 %
||T1||/||T2|| : 5.5674
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 | | 0.684768 |
| 3 2 | 1 1 | 19 | | -0.684758 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.066279 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.057011 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.066282 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.057015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196850
Printed all double excitations greater than 0.035358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4302 %
Double Excitation Contribution (+/-): 1.1868 % / 3.3830 %
||T1||/||T2|| : 4.5698
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 | | 0.674664 |
| 3 2 | 2 1 | 20 | | 0.674300 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.056037 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.074546 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.056009 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.077247 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.077285 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.074509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.195377
Printed all double excitations greater than 0.042754
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 : -113.0513506185299661
Iter. 1: Coupled cluster CCSD energy : -112.9146631497333573
Iter. 2: Coupled cluster CCSD energy : -112.9629496603886309
Iter. 3: Coupled cluster CCSD energy : -112.9775160378033121
Iter. 4: Coupled cluster CCSD energy : -112.9767271312664150
Iter. 5: Coupled cluster CCSD energy : -112.9757016669088898
Iter. 6: Coupled cluster CCSD energy : -112.9751528904060933
Iter. 7: Coupled cluster CCSD energy : -112.9748549086139491
Iter. 8: Coupled cluster CCSD energy : -112.9748334119186950
Iter. 9: Coupled cluster CCSD energy : -112.9748221184431145
Iter. 10: Coupled cluster CCSD energy : -112.9748269183045153
Iter. 11: Coupled cluster CCSD energy : -112.9748216563956760
Iter. 12: Coupled cluster CCSD energy : -112.9748218027486359
Iter. 13: Coupled cluster CCSD energy : -112.9748213775700236
Iter. 14: Coupled cluster CCSD energy : -112.9748212764612703
Iter. 15: Coupled cluster CCSD energy : -112.9748212126177833
Iter. 16: Coupled cluster CCSD energy : -112.9748212509126688
Iter. 17: Coupled cluster CCSD energy : -112.9748212447632341
CCSD energy converged to within 0.10D-07 is -112.974821244763
Final 2-norm of the CC vector function: 6.97986448D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5659948552
Total RSTAR energy: -113.0513506185
Total CCSD energy: -112.9748212448
+--------------------------------------------+
! 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 0.1558779423 4.2416545775
2 0.2702814185 7.3547315223
3 0.4996469132 13.5960841255
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.818943302474921
@@ 1 2 -112.704539826311816
@@ 1 3 -112.475174331523945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6293 %
Double Excitation Contribution : 8.3707 %
||T1||/||T2|| : 3.3085
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 | | -0.666770 |
| 3 3 | 1 1 | 97 | | 0.666770 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.142946 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.142946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.191446
Printed all double excitations greater than 0.057864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1874 %
Double Excitation Contribution : 8.8126 %
||T1||/||T2|| : 3.2167
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 | | 0.364634 |
| 1 1 | 3 3 | 57 | | 0.245918 |
| 2 2 | 1 1 | 82 | | 0.586277 |
| 3 3 | 1 1 | 97 | | 0.586277 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.122928 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.125486 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.122928 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.077462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.190984
Printed all double excitations greater than 0.059372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9335 %
Double Excitation Contribution : 13.0665 %
||T1||/||T2|| : 2.5794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.231116 |
| 1 1 | 1 3 | 55 | | 0.780666 |
| 1 1 | 2 3 | 56 | | 0.218617 |
| 2 2 | 1 1 | 82 | | -0.226876 |
| 3 3 | 1 1 | 97 | | -0.226876 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.095280 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.095280 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.076537 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.076537 |
| 2 2 1 1 | 1 1 3 2 | 31 16 | 6697 | -0.077349 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.083654 |
| 3 3 1 1 | 1 1 3 2 | 31 16 | 9778 | -0.077349 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.083654 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | 0.079119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.186476
Printed all double excitations greater than 0.072295
--------------------------
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 0.1046629690 2.8480242608
2 0.1316650736 3.5827889056
3 0.3470272551 9.4430919690
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.870158275806986
@@ 1 2 -112.843156171133955
@@ 1 3 -112.627793989696144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3631 %
Double Excitation Contribution (+/-): 0.8421 % / 0.7948 %
||T1||/||T2|| : 7.7519
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 | | 0.686963 |
| 3 3 | 1 1 | 97 | | 0.686963 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.066541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198356
Printed all double excitations greater than 0.025588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9006 %
Double Excitation Contribution (+/-): 0.2594 % / 1.8401 %
||T1||/||T2|| : 6.8288
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 | | 0.688349 |
| 3 3 | 1 1 | 97 | | -0.688349 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.095078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197889
Printed all double excitations greater than 0.028979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4745 %
Double Excitation Contribution (+/-): 0.2817 % / 1.2439 %
||T1||/||T2|| : 8.0343
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 | | 0.877444 |
| 1 1 | 3 3 | 57 | | 0.438976 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.038799 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.038799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024703
*******************************************************************************
--------------------------
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 0.1902972940 5.1782527802
2 0.3707426676 10.0884211708
3 0.4101497572 11.1607426274
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.784523950797578
@@ 2 2 -112.604078577172373
@@ 2 3 -112.564671487541332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4689 %
Double Excitation Contribution : 6.5311 %
||T1||/||T2|| : 3.7830
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 | | 0.947831 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.072306 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.058807 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.089926 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.064866 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.096537 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.055818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.193359
Printed all double excitations greater than 0.051112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2836 %
Double Excitation Contribution : 11.7164 %
||T1||/||T2|| : 2.7450
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 | | 0.829870 |
| 1 2 | 3 1 | 48 | | 0.342541 |
| 2 1 | 1 2 | 16 | | -0.256270 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.102672 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.149649 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.084588 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.139376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.187919
Printed all double excitations greater than 0.068458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.1770 %
Double Excitation Contribution : 36.8230 %
||T1||/||T2|| : 1.3098
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 | | 0.351312 |
| 1 2 | 3 1 | 48 | | 0.165689 |
| 2 1 | 1 2 | 16 | | 0.672637 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.181020 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.375656 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.171813 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.257647 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | 11248 | 0.154889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.158968
Printed all double excitations greater than 0.121364
*******************************************************************************
--------------------------
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 0.1411735691 3.8415282277
2 0.3191794005 8.6853132977
3 0.3429495177 9.3321310913
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.833647675711845
@@ 2 2 -112.655641844309002
@@ 2 3 -112.631871727044640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5366 %
Double Excitation Contribution (+/-): 0.2426 % / 1.2207 %
||T1||/||T2|| : 8.2058
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 | | 0.959747 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.025463 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.039822 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.042947 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.024465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198531
Printed all double excitations greater than 0.024194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3268 %
Double Excitation Contribution (+/-): 0.3449 % / 3.3283 %
||T1||/||T2|| : 5.1209
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 | | -0.515024 |
| 1 2 | 3 1 | 48 | | -0.247667 |
| 2 1 | 1 2 | 16 | | -0.764110 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.043750 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | -0.046353 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.039965 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.083846 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.077623 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.060936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.196292
Printed all double excitations greater than 0.038331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5263 %
Double Excitation Contribution (+/-): 0.3237 % / 3.1501 %
||T1||/||T2|| : 5.2714
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 | | 0.785025 |
| 1 2 | 3 1 | 48 | | 0.349851 |
| 2 1 | 1 2 | 16 | | -0.443131 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.054367 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.063156 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.042063 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.054903 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.065535 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.049298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196496
Printed all double excitations greater than 0.037276
*******************************************************************************
--------------------------
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 0.1902972940 5.1782527802
2 0.3707426676 10.0884211708
3 0.4101497572 11.1607426274
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.784523950797578
@@ 3 2 -112.604078577172388
@@ 3 3 -112.564671487541332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4689 %
Double Excitation Contribution : 6.5311 %
||T1||/||T2|| : 3.7830
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 | | 0.947831 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.072306 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.058807 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.064866 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.089926 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.055818 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.096537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.193359
Printed all double excitations greater than 0.051112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2836 %
Double Excitation Contribution : 11.7164 %
||T1||/||T2|| : 2.7450
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 | | 0.829870 |
| 1 3 | 3 1 | 54 | | 0.342541 |
| 3 1 | 1 2 | 16 | | -0.256270 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.102672 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.084588 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.139376 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.149649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.187919
Printed all double excitations greater than 0.068458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.1770 %
Double Excitation Contribution : 36.8230 %
||T1||/||T2|| : 1.3098
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 | | 0.351312 |
| 1 3 | 3 1 | 54 | | 0.165689 |
| 3 1 | 1 2 | 16 | | 0.672637 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.181020 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.171813 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.375656 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | 10078 | 0.154889 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.257647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.158968
Printed all double excitations greater than 0.121364
*******************************************************************************
--------------------------
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 0.1411735691 3.8415282277
2 0.3191794005 8.6853132977
3 0.3429495177 9.3321310913
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.833647675711845
@@ 3 2 -112.655641844309017
@@ 3 3 -112.631871727044654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5366 %
Double Excitation Contribution (+/-): 0.2426 % / 1.2207 %
||T1||/||T2|| : 8.2058
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 | | 0.959747 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.039822 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.042947 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.025463 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.024465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198531
Printed all double excitations greater than 0.024194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3268 %
Double Excitation Contribution (+/-): 0.3449 % / 3.3283 %
||T1||/||T2|| : 5.1209
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 | | -0.515024 |
| 1 3 | 3 1 | 54 | | -0.247667 |
| 3 1 | 1 2 | 16 | | -0.764110 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.043750 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.083846 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | -0.046353 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.060936 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.039965 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.077623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.196292
Printed all double excitations greater than 0.038331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5263 %
Double Excitation Contribution (+/-): 0.3237 % / 3.1501 %
||T1||/||T2|| : 5.2714
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 | | 0.785025 |
| 1 3 | 3 1 | 54 | | 0.349851 |
| 3 1 | 1 2 | 16 | | -0.443131 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.054367 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.042063 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.054903 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.063156 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.049298 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.065535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196496
Printed all double excitations greater than 0.037276
*******************************************************************************
--------------------------
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
3 6.03057986D-01 2.18508429D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15287303
2 0.15587684
3 0.60305799
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00218508
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1528730256 4.1598866356
2 0.1558782828 4.2416638433
3 0.5215853877 14.1930603841
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.821948219138179
@@ 4 2 -112.818942961963330
@@ 4 3 -112.453235857022875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8707 %
Double Excitation Contribution : 9.1293 %
||T1||/||T2|| : 3.1550
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 | | -0.663971 |
| 3 2 | 1 1 | 19 | | 0.663971 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.117888 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.117888 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.117888 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.117888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.190652
Printed all double excitations greater than 0.060429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8580 %
Double Excitation Contribution : 12.1420 %
||T1||/||T2|| : 2.6900
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 | | 0.652904 |
| 3 2 | 1 1 | 19 | | 0.652904 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.146609 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.133336 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.146609 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.133336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.187465
Printed all double excitations greater than 0.069691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3553 %
Double Excitation Contribution : 98.6447 %
||T1||/||T2|| : 0.1172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | -0.110382 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.905171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9119
Printed all single excitations greater than 0.023283
Printed all double excitations greater than 0.198640
*******************************************************************************
--------------------------
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 0.1316644920 3.5827730773
2 0.1466272087 3.9899293110
3 0.4768267762 12.9751166088
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.843156752811410
@@ 4 2 -112.828194036083289
@@ 4 3 -112.497994468561188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9004 %
Double Excitation Contribution (+/-): 0.2593 % / 1.8403 %
||T1||/||T2|| : 6.8285
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 | | 0.688343 |
| 3 2 | 1 1 | 19 | | 0.688349 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.053346 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.041729 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.053346 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.041730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197889
Printed all double excitations greater than 0.028980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1289 %
Double Excitation Contribution (+/-): 0.2446 % / 2.6265 %
||T1||/||T2|| : 5.8163
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 | | 0.686563 |
| 3 2 | 1 1 | 19 | | -0.686564 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.068692 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.049801 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.068692 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.049801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197108
Printed all double excitations greater than 0.033889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3131 %
Double Excitation Contribution (+/-): 7.3913 % / 92.2956 %
||T1||/||T2|| : 0.0560
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 | | 0.038862 |
| 3 2 | 1 1 | 19 | | -0.038860 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.250805 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.863971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9013
Printed all single excitations greater than 0.011192
Printed all double excitations greater than 0.199687
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 : -112.9748212447632341
Iter. 1: Coupled cluster CC3 energy : -113.0319022499527080
Iter. 2: Coupled cluster CC3 energy : -113.0237277734860584
Iter. 3: Coupled cluster CC3 energy : -113.0280352915560087
Iter. 4: Coupled cluster CC3 energy : -113.0302041040757217
Iter. 5: Coupled cluster CC3 energy : -113.0300717591218813
Iter. 6: Coupled cluster CC3 energy : -113.0302002637237564
Iter. 7: Coupled cluster CC3 energy : -113.0302233694468299
Iter. 8: Coupled cluster CC3 energy : -113.0302282666043965
Iter. 9: Coupled cluster CC3 energy : -113.0302280301942801
Iter. 10: Coupled cluster CC3 energy : -113.0302281468308507
Iter. 11: Coupled cluster CC3 energy : -113.0302284041246850
Iter. 12: Coupled cluster CC3 energy : -113.0302288204608061
Iter. 13: Coupled cluster CC3 energy : -113.0302288567461346
Iter. 14: Coupled cluster CC3 energy : -113.0302289239924249
Iter. 15: Coupled cluster CC3 energy : -113.0302289269694995
CC3 energy converged to within 0.10D-07 is -113.030228926969
Final 2-norm of the CC vector function: 7.46538885D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5659948552
Total RSTAR energy: -112.9748212448
Total CC3 energy: -113.0302289270
+--------------------------------------------+
! 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= 0.499647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1715186699 4.6672604261
2 0.2817837770 7.6677266205
3 0.3917321992 10.6595753796
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.858710257060281
@@ 1 2 -112.748445149954378
@@ 1 3 -112.638496727777195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4051 %
Double Excitation Contribution : 14.5949 %
||T1||/||T2|| : 2.4190
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 | | -0.643358 |
| 3 3 | 1 1 | 97 | | 0.643358 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.207818 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.091584 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.207818 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.091584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.184830
Printed all double excitations greater than 0.076406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.0073 %
Double Excitation Contribution : 38.9927 %
||T1||/||T2|| : 1.2508
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 | | 0.383979 |
| 1 1 | 3 3 | 57 | | 0.238893 |
| 2 2 | 1 1 | 82 | | 0.424802 |
| 3 3 | 1 1 | 97 | | 0.424802 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.256281 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.407297 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.256281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.156214
Printed all double excitations greater than 0.124888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.5933 %
Double Excitation Contribution : 80.4067 %
||T1||/||T2|| : 0.4936
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 | | -0.333190 |
| 1 1 | 3 3 | 57 | | -0.134980 |
| 2 2 | 2 1 | 83 | | -0.159466 |
| 3 3 | 2 1 | 98 | | -0.159466 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.625080 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.454538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8817
Printed all single excitations greater than 0.088529
Printed all double excitations greater than 0.179340
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= 0.391732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172996 4.707466
2 0.275795 7.504754
3 0.427136 11.622952
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= 0.427136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172541 4.695087
2 0.277024 7.538214
3 0.418650 11.392058
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= 0.418650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172653 4.698126
2 0.276687 7.529034
3 0.420898 11.453206
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= 0.420898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172624 4.697329
2 0.276773 7.531368
3 0.420314 11.437330
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= 0.420314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172627 4.697424
2 0.276751 7.530785
3 0.420466 11.441468
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= 0.420466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172626 4.697400
2 0.276747 7.530680
3 0.420436 11.440645
Converged root to diff. 0.000030 for root 3 in 7 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.609792960876447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2073 %
Double Excitation Contribution : 13.7927 %
||T1||/||T2|| : 2.5000
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 | | -0.646507 |
| 3 3 | 1 1 | 97 | | 0.646507 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.199860 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.088048 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.199860 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.088048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.185696
Printed all double excitations greater than 0.074277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.4618 %
Double Excitation Contribution : 29.5382 %
||T1||/||T2|| : 1.5445
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 | | 0.379580 |
| 1 1 | 3 3 | 57 | | 0.242036 |
| 2 2 | 1 1 | 82 | | 0.480603 |
| 3 3 | 1 1 | 97 | | 0.480603 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.230235 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.324823 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.230235 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.112127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.167883
Printed all double excitations greater than 0.108698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.6862 %
Double Excitation Contribution : 79.3138 %
||T1||/||T2|| : 0.5107
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 | | -0.396266 |
| 1 1 | 3 3 | 57 | | -0.128405 |
| 2 2 | 2 1 | 83 | | -0.113574 |
| 3 3 | 2 1 | 98 | | -0.113574 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.386780 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.694033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9114
Printed all single excitations greater than 0.090964
Printed all double excitations greater than 0.178117
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= 0.276747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174318 4.743446
2 0.273836 7.451462
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= 0.273836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174351 4.744336
2 0.273812 7.450796
Converged root to diff. 0.000024 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.756417205258231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3049 %
Double Excitation Contribution : 12.6951 %
||T1||/||T2|| : 2.6224
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 | | -0.650790 |
| 3 3 | 1 1 | 97 | | 0.650790 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.188632 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.082825 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.188632 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.082825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.186874
Printed all double excitations greater than 0.071260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.1199 %
Double Excitation Contribution : 21.8801 %
||T1||/||T2|| : 1.8895
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 | | 0.371873 |
| 1 1 | 3 3 | 57 | | 0.241952 |
| 2 2 | 1 1 | 82 | | 0.523630 |
| 3 3 | 1 1 | 97 | | 0.523630 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.201427 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.248288 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.201427 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.124740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.176771
Printed all double excitations greater than 0.093552
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175336 4.771133
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175332 4.771038
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.854896493081597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8585 %
Double Excitation Contribution : 12.1415 %
||T1||/||T2|| : 2.6900
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 | | -0.652942 |
| 3 3 | 1 1 | 97 | | 0.652942 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.182793 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.080010 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.182793 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.080010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.187466
Printed all double excitations greater than 0.069689
--------------------------
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= 0.347027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1312667810 3.5719508128
2 0.1547082396 4.2098253469
3 0.3433560412 9.3431931586
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.898962145932884
@@ 1 2 -112.875520687415786
@@ 1 3 -112.686872885743384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9842 %
Double Excitation Contribution (+/-): 2.0831 % / 0.9327 %
||T1||/||T2|| : 5.6709
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 | | 0.681992 |
| 3 3 | 1 1 | 97 | | 0.681992 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.119902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.196961
Printed all double excitations greater than 0.034732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0302 %
Double Excitation Contribution (+/-): 0.2822 % / 3.6876 %
||T1||/||T2|| : 4.9184
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 | | 0.681591 |
| 3 3 | 1 1 | 97 | | -0.681591 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.153406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195990
Printed all double excitations greater than 0.039848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9149 %
Double Excitation Contribution (+/-): 0.3556 % / 1.7295 %
||T1||/||T2|| : 6.8528
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 | | 0.883820 |
| 1 1 | 3 3 | 57 | | 0.411757 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.047808 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.047808 |
| 2 2 1 1 | 1 1 3 2 | 31 16 | (-) 6697 | 0.032040 |
| 3 3 1 1 | 1 1 3 2 | 31 16 | (-) 9778 | 0.032040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197904
Printed all double excitations greater than 0.028879
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= 0.343356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131248 3.571436
2 0.154716 4.210029
3 0.343395 9.344257
Converged root to diff. -0.000039 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.686833789909542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9949 %
Double Excitation Contribution (+/-): 2.0727 % / 0.9324 %
||T1||/||T2|| : 5.6813
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 | | 0.682032 |
| 3 3 | 1 1 | 97 | | 0.682032 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.119532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.196972
Printed all double excitations greater than 0.034670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0430 %
Double Excitation Contribution (+/-): 0.2820 % / 3.6750 %
||T1||/||T2|| : 4.9266
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 | | 0.681638 |
| 3 3 | 1 1 | 97 | | -0.681638 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.153063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196003
Printed all double excitations greater than 0.039785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9158 %
Double Excitation Contribution (+/-): 0.3553 % / 1.7288 %
||T1||/||T2|| : 6.8542
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 | | 0.883833 |
| 1 1 | 3 3 | 57 | | 0.411757 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.047791 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.047791 |
| 2 2 1 1 | 1 1 3 2 | 31 16 | (-) 6697 | 0.032034 |
| 3 3 1 1 | 1 1 3 2 | 31 16 | (-) 9778 | 0.032034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197905
Printed all double excitations greater than 0.028873
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= 0.154716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130429 3.549163
2 0.155041 4.218876
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= 0.155041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130433 3.549254
2 0.155044 4.218950
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.875185370086115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4095 %
Double Excitation Contribution (+/-): 1.6620 % / 0.9284 %
||T1||/||T2|| : 6.1321
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 | | 0.683603 |
| 3 3 | 1 1 | 97 | | 0.683603 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.103574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.197393
Printed all double excitations greater than 0.032190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5593 %
Double Excitation Contribution (+/-): 0.2799 % / 3.1608 %
||T1||/||T2|| : 5.2975
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 | | 0.683620 |
| 3 3 | 1 1 | 97 | | -0.683620 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.137754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196529
Printed all double excitations greater than 0.037098
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130361 3.547309
Converged root to diff. 0.000071 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.899867721606029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4473 %
Double Excitation Contribution (+/-): 1.6248 % / 0.9278 %
||T1||/||T2|| : 6.1786
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 | | 0.683746 |
| 3 3 | 1 1 | 97 | | 0.683746 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.102027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.197431
Printed all double excitations greater than 0.031954
*******************************************************************************
--------------------------
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= 0.410150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1974958222 5.3741346970
2 0.3456420087 9.4053974988
3 0.3914844582 10.6528340051
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.832733104798379
@@ 2 2 -112.684586918235368
@@ 2 3 -112.638744468740470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9545 %
Double Excitation Contribution : 10.0455 %
||T1||/||T2|| : 2.9924
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 | | 0.933208 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.082007 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.065434 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.130969 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.101275 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.126259 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.074717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.189689
Printed all double excitations greater than 0.063389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.5491 %
Double Excitation Contribution : 66.4509 %
||T1||/||T2|| : 0.7105
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 | | -0.186059 |
| 2 1 | 1 2 | 16 | | 0.527466 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.175519 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.566890 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.288788 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.358620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.115843
Printed all double excitations greater than 0.163035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9690 %
Double Excitation Contribution : 20.0310 %
||T1||/||T2|| : 1.9981
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 | | 0.818269 |
| 1 2 | 3 1 | 48 | | 0.342708 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.181191 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.100081 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.093214 |
| 3 3 2 1 | 10 15 1 2 | 28 30 | 10078 | -0.121324 |
| 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.178836 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.185966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.178851
Printed all double excitations greater than 0.089512
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= 0.391484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197629 5.377757
2 0.346622 9.432051
3 0.391632 10.656835
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= 0.391632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197627 5.377717
2 0.346613 9.431808
3 0.391630 10.656794
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.638598930716185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0656 %
Double Excitation Contribution : 9.9344 %
||T1||/||T2|| : 3.0110
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 | | 0.933784 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.081910 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.065383 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.130157 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.100423 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.124940 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.073295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.189806
Printed all double excitations greater than 0.063038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.9508 %
Double Excitation Contribution : 66.0492 %
||T1||/||T2|| : 0.7170
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 | | -0.191741 |
| 2 1 | 1 2 | 16 | | 0.528939 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.178102 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.564084 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.285016 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.358762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.116535
Printed all double excitations greater than 0.162541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0716 %
Double Excitation Contribution : 19.9284 %
||T1||/||T2|| : 2.0045
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 | | 0.818521 |
| 1 2 | 3 1 | 48 | | 0.342757 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.180113 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.099211 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.097095 |
| 3 3 2 1 | 10 15 1 2 | 28 30 | 10078 | -0.120536 |
| 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.175973 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.185596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.178966
Printed all double excitations greater than 0.089282
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= 0.346613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197959 5.386742
2 0.348836 9.492309
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= 0.348836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197941 5.386262
2 0.348731 9.489448
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= 0.348731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197943 5.386290
2 0.348737 9.489607
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.681492262465440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2969 %
Double Excitation Contribution : 9.7031 %
||T1||/||T2|| : 3.0506
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 | | 0.934977 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.081700 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.065271 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.128396 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.098620 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.122179 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.070347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.190049
Printed all double excitations greater than 0.062300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.8480 %
Double Excitation Contribution : 65.1520 %
||T1||/||T2|| : 0.7313
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 | | -0.205063 |
| 2 1 | 1 2 | 16 | | 0.531676 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.183502 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.557999 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.276862 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.358656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.118064
Printed all double excitations greater than 0.161434
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.197943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199083 5.417314
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.199083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199073 5.417052
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.831155915221117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9249 %
Double Excitation Contribution : 9.0751 %
||T1||/||T2|| : 3.1653
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 | | 0.938167 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.081023 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.064902 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.123204 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.093427 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.114669 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.062470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.190709
Printed all double excitations greater than 0.060250
*******************************************************************************
--------------------------
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= 0.342950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1475033611 4.0137706303
2 0.3014152697 8.2019267117
3 0.3482353759 9.4759666092
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.882725565900955
@@ 2 2 -112.728813657228798
@@ 2 3 -112.681993551066071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6118 %
Double Excitation Contribution (+/-): 0.4086 % / 1.9796 %
||T1||/||T2|| : 6.3932
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 | | 0.198268 |
| 2 1 | 1 3 | 31 | | 0.949544 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.043161 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.062595 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.055133 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.040509 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.040423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197597
Printed all double excitations greater than 0.030908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.5895 %
Double Excitation Contribution (+/-): 3.5892 % / 17.8213 %
||T1||/||T2|| : 1.9159
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 | | -0.808348 |
| 2 1 | 1 3 | 31 | | 0.269291 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.171275 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.232011 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.261320 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.141739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.177301
Printed all double excitations greater than 0.092543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.7398 %
Double Excitation Contribution (+/-): 3.5148 % / 21.7455 %
||T1||/||T2|| : 1.7201
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 | | -0.733204 |
| 1 2 | 3 1 | 48 | | -0.331250 |
| 2 1 | 1 2 | 16 | | -0.282756 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.102309 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.282457 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.156606 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.279569 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.115026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.172904
Printed all double excitations greater than 0.100519
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= 0.348235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147452 4.012365
2 0.301217 8.196522
3 0.348089 9.471973
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= 0.348089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147453 4.012390
2 0.301218 8.196570
3 0.348090 9.472022
Converged root to diff. -0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.682138512233607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6072 %
Double Excitation Contribution (+/-): 0.4094 % / 1.9834 %
||T1||/||T2|| : 6.3868
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 | | 0.198439 |
| 2 1 | 1 3 | 31 | | 0.949489 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.043229 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.062661 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.055252 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.040567 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.040454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197593
Printed all double excitations greater than 0.030938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.4902 %
Double Excitation Contribution (+/-): 3.6213 % / 17.8885 %
||T1||/||T2|| : 1.9102
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 | | -0.807601 |
| 2 1 | 1 3 | 31 | | 0.270262 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.172133 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.232830 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.261737 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.141762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.177189
Printed all double excitations greater than 0.092757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.2087 %
Double Excitation Contribution (+/-): 3.5853 % / 22.2060 %
||T1||/||T2|| : 1.6963
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 | | -0.728268 |
| 1 2 | 3 1 | 48 | | -0.329051 |
| 2 1 | 1 2 | 16 | | -0.288409 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.102618 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.286415 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.158267 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.282442 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.115834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.172289
Printed all double excitations greater than 0.101570
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= 0.301218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147930 4.025376
2 0.302893 8.242130
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= 0.302893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147918 4.025054
2 0.302839 8.240668
Converged root to diff. 0.000054 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.727389940185063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6501 %
Double Excitation Contribution (+/-): 0.4021 % / 1.9478 %
||T1||/||T2|| : 6.4463
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 | | 0.949971 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.042542 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.061876 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.054324 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.039988 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.040119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.197636
Printed all double excitations greater than 0.030659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3198 %
Double Excitation Contribution (+/-): 3.3420 % / 17.3382 %
||T1||/||T2|| : 1.9585
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 | | -0.813790 |
| 2 1 | 1 3 | 31 | | 0.261769 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.164554 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.226238 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.258137 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.141379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.178123
Printed all double excitations greater than 0.090951
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149374 4.064683
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149368 4.064504
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.880861136150997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7731 %
Double Excitation Contribution (+/-): 0.3815 % / 1.8454 %
||T1||/||T2|| : 6.6262
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 | | 0.951346 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.040563 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.059630 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.051607 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.038141 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.038988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.197761
Printed all double excitations greater than 0.029845
*******************************************************************************
--------------------------
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= 0.410150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1974958222 5.3741346970
2 0.3456420087 9.4053974988
3 0.3914844582 10.6528340051
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.832733104798379
@@ 3 2 -112.684586918235368
@@ 3 3 -112.638744468740470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9545 %
Double Excitation Contribution : 10.0455 %
||T1||/||T2|| : 2.9924
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 | | 0.933208 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.082007 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.065434 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.101275 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.130969 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.074717 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.126259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.189689
Printed all double excitations greater than 0.063389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.5491 %
Double Excitation Contribution : 66.4509 %
||T1||/||T2|| : 0.7105
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 | | -0.186059 |
| 3 1 | 1 2 | 16 | | 0.527466 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.175519 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.288788 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.566890 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.358620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.115843
Printed all double excitations greater than 0.163035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9690 %
Double Excitation Contribution : 20.0310 %
||T1||/||T2|| : 1.9981
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 | | 0.818269 |
| 1 3 | 3 1 | 54 | | 0.342708 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.100081 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.093214 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.181191 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.185966 |
| 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.178836 |
| 2 1 3 2 | 13 9 1 1 | 46 54 | 11248 | -0.121324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.178851
Printed all double excitations greater than 0.089512
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= 0.391484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197629 5.377757
2 0.346622 9.432051
3 0.391632 10.656835
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= 0.391632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197627 5.377717
2 0.346613 9.431808
3 0.391630 10.656794
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.638598930716185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0656 %
Double Excitation Contribution : 9.9344 %
||T1||/||T2|| : 3.0110
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 | | 0.933784 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.081910 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.065383 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.100423 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.130157 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.073295 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.124940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.189806
Printed all double excitations greater than 0.063038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.9508 %
Double Excitation Contribution : 66.0492 %
||T1||/||T2|| : 0.7170
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 | | -0.191741 |
| 3 1 | 1 2 | 16 | | 0.528939 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.178102 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.285016 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.564084 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.358762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.116535
Printed all double excitations greater than 0.162541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0716 %
Double Excitation Contribution : 19.9284 %
||T1||/||T2|| : 2.0045
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 | | 0.818521 |
| 1 3 | 3 1 | 54 | | 0.342757 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.099211 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.097095 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.180113 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.185596 |
| 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.175973 |
| 2 1 3 2 | 13 9 1 1 | 46 54 | 11248 | -0.120536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.178966
Printed all double excitations greater than 0.089282
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= 0.346613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197959 5.386742
2 0.348836 9.492309
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= 0.348836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197941 5.386262
2 0.348731 9.489448
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= 0.348731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197943 5.386290
2 0.348737 9.489607
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.681492262465440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2969 %
Double Excitation Contribution : 9.7031 %
||T1||/||T2|| : 3.0506
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 | | 0.934977 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.081700 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.065271 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.098620 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.128396 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.070347 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.122179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.190049
Printed all double excitations greater than 0.062300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.8480 %
Double Excitation Contribution : 65.1520 %
||T1||/||T2|| : 0.7313
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 | | -0.205063 |
| 3 1 | 1 2 | 16 | | 0.531676 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.183502 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.276862 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.557999 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.358656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.118064
Printed all double excitations greater than 0.161434
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.197943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199083 5.417314
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.199083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199073 5.417052
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.831155915221117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9249 %
Double Excitation Contribution : 9.0751 %
||T1||/||T2|| : 3.1653
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 | | 0.938167 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.081023 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.064902 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.093427 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.123204 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.062470 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.114669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.190709
Printed all double excitations greater than 0.060250
*******************************************************************************
--------------------------
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= 0.342950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1475033611 4.0137706303
2 0.3014152697 8.2019267117
3 0.3482353759 9.4759666092
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.882725565900955
@@ 3 2 -112.728813657228798
@@ 3 3 -112.681993551066071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6118 %
Double Excitation Contribution (+/-): 0.4086 % / 1.9796 %
||T1||/||T2|| : 6.3932
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 | | 0.198268 |
| 3 1 | 1 3 | 31 | | 0.949544 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.062595 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.055133 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.043161 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.040423 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.040509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197597
Printed all double excitations greater than 0.030908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.5895 %
Double Excitation Contribution (+/-): 3.5892 % / 17.8213 %
||T1||/||T2|| : 1.9159
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 | | -0.808348 |
| 3 1 | 1 3 | 31 | | 0.269291 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.232011 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.141739 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.171275 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.261320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.177301
Printed all double excitations greater than 0.092543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.7398 %
Double Excitation Contribution (+/-): 3.5148 % / 21.7455 %
||T1||/||T2|| : 1.7201
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 | | -0.733204 |
| 1 3 | 3 1 | 54 | | -0.331250 |
| 3 1 | 1 2 | 16 | | -0.282756 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.102309 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.282457 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.115026 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.156606 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.279569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.172904
Printed all double excitations greater than 0.100519
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= 0.348235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147452 4.012365
2 0.301217 8.196522
3 0.348089 9.471973
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= 0.348089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147453 4.012390
2 0.301218 8.196570
3 0.348090 9.472022
Converged root to diff. -0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.682138512233607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6072 %
Double Excitation Contribution (+/-): 0.4094 % / 1.9834 %
||T1||/||T2|| : 6.3868
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 | | 0.198439 |
| 3 1 | 1 3 | 31 | | 0.949489 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.062661 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.055252 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.043229 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.040454 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.040567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197593
Printed all double excitations greater than 0.030938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.4902 %
Double Excitation Contribution (+/-): 3.6213 % / 17.8885 %
||T1||/||T2|| : 1.9102
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 | | -0.807601 |
| 3 1 | 1 3 | 31 | | 0.270262 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.232830 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.141762 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.172133 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.261737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.177189
Printed all double excitations greater than 0.092757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.2087 %
Double Excitation Contribution (+/-): 3.5853 % / 22.2060 %
||T1||/||T2|| : 1.6963
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 | | -0.728268 |
| 1 3 | 3 1 | 54 | | -0.329051 |
| 3 1 | 1 2 | 16 | | -0.288409 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.102618 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.286415 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.115834 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.158267 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.282442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.172289
Printed all double excitations greater than 0.101570
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= 0.301218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147930 4.025376
2 0.302893 8.242130
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= 0.302893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147918 4.025054
2 0.302839 8.240668
Converged root to diff. 0.000054 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.727389940185063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6501 %
Double Excitation Contribution (+/-): 0.4021 % / 1.9478 %
||T1||/||T2|| : 6.4463
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 | | 0.949971 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.061876 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.054324 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.042542 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.040119 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.039988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.197636
Printed all double excitations greater than 0.030659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3198 %
Double Excitation Contribution (+/-): 3.3420 % / 17.3382 %
||T1||/||T2|| : 1.9585
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 | | -0.813790 |
| 3 1 | 1 3 | 31 | | 0.261769 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.226238 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.141379 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.164554 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.258137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.178123
Printed all double excitations greater than 0.090951
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149374 4.064683
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149368 4.064504
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.880861136150997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7731 %
Double Excitation Contribution (+/-): 0.3815 % / 1.8454 %
||T1||/||T2|| : 6.6262
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 | | 0.951346 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.059630 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.051607 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.040563 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.038988 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.038141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.197761
Printed all double excitations greater than 0.029845
*******************************************************************************
--------------------------
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= 0.521585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1695669266 4.6141507882
2 0.1711753403 4.6579179527
3 0.4291057395 11.6765611454
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.860662000400637
@@ 4 2 -112.859053586649992
@@ 4 3 -112.601123187425486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8607 %
Double Excitation Contribution : 19.1393 %
||T1||/||T2|| : 2.0554
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 | | -0.625864 |
| 3 2 | 1 1 | 19 | | 0.625864 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.188200 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.188200 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.188200 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.188200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.179845
Printed all double excitations greater than 0.087497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.0265 %
Double Excitation Contribution : 21.9735 %
||T1||/||T2|| : 1.8844
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 | | 0.614896 |
| 3 2 | 1 1 | 19 | | 0.614896 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.207833 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.194867 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.207833 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.194867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.176665
Printed all double excitations greater than 0.093752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0292 %
Double Excitation Contribution : 98.9708 %
||T1||/||T2|| : 0.1020
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 | | 0.045375 |
| 3 2 | 1 1 | 19 | | 0.045375 |
| 4 1 | 1 3 | 13 | | -0.072854 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.925174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.020290
Printed all double excitations greater than 0.198968
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= 0.429106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170422 4.637421
2 0.172515 4.694385
3 0.434909 11.834485
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= 0.434909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170368 4.635942
2 0.172437 4.692254
3 0.434569 11.825228
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= 0.434569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170374 4.636114
2 0.172444 4.692447
3 0.434589 11.825773
Converged root to diff. -0.000020 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.595639764535974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3899 %
Double Excitation Contribution : 17.6101 %
||T1||/||T2|| : 2.1630
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 | | -0.631907 |
| 3 2 | 1 1 | 19 | | 0.631907 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.178670 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.178670 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.178670 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.178670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.181538
Printed all double excitations greater than 0.083929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4342 %
Double Excitation Contribution : 20.5658 %
||T1||/||T2|| : 1.9653
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 | | 0.620568 |
| 3 2 | 1 1 | 19 | | 0.620568 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.199870 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.186630 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.199870 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.186630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.178252
Printed all double excitations greater than 0.090699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9712 %
Double Excitation Contribution : 99.0288 %
||T1||/||T2|| : 0.0990
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 | | 0.040504 |
| 3 2 | 1 1 | 19 | | 0.040504 |
| 4 1 | 1 3 | 13 | | -0.074973 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.927064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.019710
Printed all double excitations greater than 0.199026
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= 0.172444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172369 4.690389
2 0.175352 4.771575
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= 0.175352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172347 4.689812
2 0.175325 4.770827
Converged root to diff. 0.000027 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.854904239347732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2089 %
Double Excitation Contribution : 14.7911 %
||T1||/||T2|| : 2.4002
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 | | -0.642904 |
| 3 2 | 1 1 | 19 | | 0.642904 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.159897 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.159897 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.159897 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.159897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.184617
Printed all double excitations greater than 0.076918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1501 %
Double Excitation Contribution : 17.8499 %
||T1||/||T2|| : 2.1453
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 | | 0.631374 |
| 3 2 | 1 1 | 19 | | 0.631374 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.183593 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.170003 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.183593 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.170003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.181273
Printed all double excitations greater than 0.084498
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172371 4.690451
Converged root to diff. -0.000023 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.857858017553667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2294 %
Double Excitation Contribution : 14.7706 %
||T1||/||T2|| : 2.4021
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 | | -0.642982 |
| 3 2 | 1 1 | 19 | | 0.642982 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.159761 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.159761 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.159761 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.159761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.184640
Printed all double excitations greater than 0.076865
*******************************************************************************
--------------------------
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= 0.476827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1546501476 4.2082445852
2 0.1647881392 4.4841133702
3 0.3847027570 10.4682945281
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.875578779341566
@@ 4 2 -112.865440787726172
@@ 4 3 -112.645526169940680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4318 %
Double Excitation Contribution (+/-): 0.2826 % / 4.2855 %
||T1||/||T2|| : 4.5706
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 | | 0.679287 |
| 3 2 | 1 1 | 19 | | 0.679289 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.093573 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.076162 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.093573 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.076162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195378
Printed all double excitations greater than 0.042747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3280 %
Double Excitation Contribution (+/-): 0.2877 % / 5.3843 %
||T1||/||T2|| : 4.0781
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 | | 0.676223 |
| 3 2 | 1 1 | 19 | | -0.676223 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.106744 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.082982 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.106744 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.082982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.194245
Printed all double excitations greater than 0.047632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9089 %
Double Excitation Contribution (+/-): 6.4345 % / 92.6566 %
||T1||/||T2|| : 0.0958
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 | | 0.066717 |
| 3 2 | 1 1 | 19 | | -0.066717 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.234340 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.888021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9233
Printed all single excitations greater than 0.019067
Printed all double excitations greater than 0.199089
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= 0.384703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154677 4.208963
2 0.165539 4.504548
3 0.390305 10.620736
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= 0.390305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154665 4.208648
2 0.165489 4.503185
3 0.389984 10.611991
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= 0.389984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154661 4.208537
2 0.165486 4.503092
3 0.390002 10.612496
Converged root to diff. -0.000019 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.640226851045327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8623 %
Double Excitation Contribution (+/-): 0.2829 % / 3.8548 %
||T1||/||T2|| : 4.8133
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 | | 0.680944 |
| 3 2 | 1 1 | 19 | | 0.680944 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.087717 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.070394 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.087717 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.070394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195819
Printed all double excitations greater than 0.040683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7808 %
Double Excitation Contribution (+/-): 0.2849 % / 4.9343 %
||T1||/||T2|| : 4.2615
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 | | 0.677984 |
| 3 2 | 1 1 | 19 | | -0.677984 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.101503 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.077522 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.101502 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.077522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194711
Printed all double excitations greater than 0.045691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8197 %
Double Excitation Contribution (+/-): 6.5532 % / 92.6271 %
||T1||/||T2|| : 0.0909
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 | | 0.063347 |
| 3 2 | 1 1 | 19 | | -0.063347 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.236667 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.887609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9230
Printed all single excitations greater than 0.018107
Printed all double excitations greater than 0.199179
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= 0.165486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155020 4.218299
2 0.167069 4.546190
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= 0.167069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155011 4.218055
2 0.167060 4.545932
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.863169007823387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5339 %
Double Excitation Contribution (+/-): 0.2802 % / 3.1858 %
||T1||/||T2|| : 5.2774
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 | | 0.683526 |
| 3 2 | 1 1 | 19 | | 0.683526 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.077764 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.060756 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.077764 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.060756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196503
Printed all double excitations greater than 0.037235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5214 %
Double Excitation Contribution (+/-): 0.2782 % / 4.2004 %
||T1||/||T2|| : 4.6183
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 | | 0.680857 |
| 3 2 | 1 1 | 19 | | -0.680857 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.092192 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.068200 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.092192 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.068200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195470
Printed all double excitations greater than 0.042325
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155035 4.218714
Converged root to diff. -0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.875194030614054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5583 %
Double Excitation Contribution (+/-): 0.2799 % / 3.1618 %
||T1||/||T2|| : 5.2967
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 | | 0.683616 |
| 3 2 | 1 1 | 19 | | 0.683616 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.077398 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.060378 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.077398 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.060378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196528
Printed all double excitations greater than 0.037104
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.5659948552
Total MP2 energy: -112.9929583757
Total CC2 energy: -113.0513506185
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2102814 | 5.72205 | 46151.427 | 92.08 |
| ^1A1 | 2 | 0.2467195 | 6.71358 | 54148.669 | 86.43 |
| ^1A1 | 3 | 0.4735695 | 12.88648 | 103936.485 | 91.71 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1505892 | 4.09774 | 33050.513 | 97.87 |
| ^3A1 | 2 | 0.1770559 | 4.81794 | 38859.282 | 97.46 |
| ^3A1 | 3 | 0.3697485 | 10.06137 | 81150.412 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2166730 | 5.89597 | 47554.227 | 92.59 |
| ^1B1 | 2 | 0.4181143 | 11.37747 | 91765.482 | 91.47 |
| ^1B1 | 3 | 0.4439559 | 12.08065 | 97437.059 | 88.55 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1706167 | 4.64272 | 37446.028 | 98.31 |
| ^3B1 | 2 | 0.3429134 | 9.33115 | 75260.793 | 96.70 |
| ^3B1 | 3 | 0.3930448 | 10.69529 | 86263.367 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2166730 | 5.89597 | 47554.227 | 92.59 |
| ^1B2 | 2 | 0.4181143 | 11.37747 | 91765.482 | 91.47 |
| ^1B2 | 3 | 0.4439559 | 12.08065 | 97437.059 | 88.55 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1706167 | 4.64272 | 37446.028 | 98.31 |
| ^3B2 | 2 | 0.3429134 | 9.33115 | 75260.793 | 96.70 |
| ^3B2 | 3 | 0.3930448 | 10.69529 | 86263.367 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1990296 | 5.41587 | 43681.946 | 90.41 |
| ^1A2 | 2 | 0.2102839 | 5.72212 | 46151.977 | 88.64 |
| ^1A2 | 3 | 0.5994052 | 16.31064 | 131554.225 | 86.49 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1770546 | 4.81790 | 38858.994 | 97.46 |
| ^3A2 | 2 | 0.1970109 | 5.36094 | 43238.893 | 96.87 |
| ^3A2 | 3 | 0.6010423 | 16.35519 | 131913.542 | 95.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8410692419
2 ^1A1 -112.8046311264
3 ^1A1 -112.5777811452
1 ^3A1 -112.9007613985
2 ^3A1 -112.8742947025
3 ^3A1 -112.6816021343
1 ^1B1 -112.8346776161
2 ^1B1 -112.6332363127
3 ^1B1 -112.6073947096
1 ^3B1 -112.8807339614
2 ^3B1 -112.7084372123
3 ^3B1 -112.6583057961
1 ^1B2 -112.8346776161
2 ^1B2 -112.6332363127
3 ^1B2 -112.6073947096
1 ^3B2 -112.8807339614
2 ^3B2 -112.7084372123
3 ^3B2 -112.6583057961
1 ^1A2 -112.8523210258
2 ^1A2 -112.8410667363
3 ^1A2 -112.4519454599
1 ^3A2 -112.8742960140
2 ^3A2 -112.8543397231
3 ^3A2 -112.4503082915
Total SCF energy: -112.5659948552
Total RSTAR energy: -113.0513506185
Total CCSD energy: -112.9748212448
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1558779 | 4.24165 | 34211.254 | 91.63 |
| ^1A1 | 2 | 0.2702814 | 7.35473 | 59319.914 | 91.19 |
| ^1A1 | 3 | 0.4996469 | 13.59608 | 109659.821 | 86.93 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1046630 | 2.84802 | 22970.866 | 98.36 |
| ^3A1 | 2 | 0.1316651 | 3.58279 | 28897.143 | 97.90 |
| ^3A1 | 3 | 0.3470273 | 9.44309 | 76163.678 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1902973 | 5.17825 | 41765.428 | 93.47 |
| ^1B1 | 2 | 0.3707427 | 10.08842 | 81368.610 | 88.28 |
| ^1B1 | 3 | 0.4101498 | 11.16074 | 90017.466 | 63.18 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1411736 | 3.84153 | 30984.017 | 98.54 |
| ^3B1 | 2 | 0.3191794 | 8.68531 | 70051.781 | 96.33 |
| ^3B1 | 3 | 0.3429495 | 9.33213 | 75268.718 | 96.53 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1902973 | 5.17825 | 41765.428 | 93.47 |
| ^1B2 | 2 | 0.3707427 | 10.08842 | 81368.610 | 88.28 |
| ^1B2 | 3 | 0.4101498 | 11.16074 | 90017.466 | 63.18 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1411736 | 3.84153 | 30984.017 | 98.54 |
| ^3B2 | 2 | 0.3191794 | 8.68531 | 70051.781 | 96.33 |
| ^3B2 | 3 | 0.3429495 | 9.33213 | 75268.718 | 96.53 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1528730 | 4.15989 | 33551.751 | 90.87 |
| ^1A2 | 2 | 0.1558783 | 4.24166 | 34211.328 | 87.86 |
| ^1A2 | 3 | 0.5215854 | 14.19306 | 114474.760 | 1.36 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1316645 | 3.58277 | 28897.016 | 97.90 |
| ^3A2 | 2 | 0.1466272 | 3.98993 | 32180.952 | 97.13 |
| ^3A2 | 3 | 0.4768268 | 12.97512 | 104651.380 | 0.31 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8189433025
2 ^1A1 -112.7045398263
3 ^1A1 -112.4751743315
1 ^3A1 -112.8701582758
2 ^3A1 -112.8431561711
3 ^3A1 -112.6277939897
1 ^1B1 -112.7845239508
2 ^1B1 -112.6040785772
3 ^1B1 -112.5646714875
1 ^3B1 -112.8336476757
2 ^3B1 -112.6556418443
3 ^3B1 -112.6318717270
1 ^1B2 -112.7845239508
2 ^1B2 -112.6040785772
3 ^1B2 -112.5646714875
1 ^3B2 -112.8336476757
2 ^3B2 -112.6556418443
3 ^3B2 -112.6318717270
1 ^1A2 -112.8219482191
2 ^1A2 -112.8189429620
3 ^1A2 -112.4532358570
1 ^3A2 -112.8431567528
2 ^3A2 -112.8281940361
3 ^3A2 -112.4979944686
Total SCF energy: -112.5659948552
Total RSTAR energy: -112.9748212448
Total CC3 energy: -113.0302289270
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1753324 | 4.77104 | 38481.021 | 87.86 |
| ^1A1 | 2 | 0.2738117 | 7.45080 | 60094.726 | 78.12 |
| ^1A1 | 3 | 0.4204360 | 11.44064 | 92275.028 | 20.69 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1303612 | 3.54731 | 28610.977 | 97.45 |
| ^3A1 | 2 | 0.1550436 | 4.21895 | 34028.127 | 96.56 |
| ^3A1 | 3 | 0.3433951 | 9.34426 | 75366.520 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1990730 | 5.41705 | 43691.475 | 90.92 |
| ^1B1 | 2 | 0.3487367 | 9.48961 | 76538.850 | 34.85 |
| ^1B1 | 3 | 0.3916300 | 10.65679 | 85952.848 | 80.07 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1493678 | 4.06450 | 32782.441 | 97.77 |
| ^3B1 | 2 | 0.3028390 | 8.24067 | 66465.474 | 79.32 |
| ^3B1 | 3 | 0.3480904 | 9.47202 | 76397.015 | 74.21 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1990730 | 5.41705 | 43691.475 | 90.92 |
| ^1B2 | 2 | 0.3487367 | 9.48961 | 76538.850 | 34.85 |
| ^1B2 | 3 | 0.3916300 | 10.65679 | 85952.848 | 80.07 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1493678 | 4.06450 | 32782.441 | 97.77 |
| ^3B2 | 2 | 0.3028390 | 8.24067 | 66465.474 | 79.32 |
| ^3B2 | 3 | 0.3480904 | 9.47202 | 76397.015 | 74.21 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1723709 | 4.69045 | 37831.041 | 85.23 |
| ^1A2 | 2 | 0.1753247 | 4.77083 | 38479.321 | 82.15 |
| ^1A2 | 3 | 0.4345892 | 11.82577 | 95381.295 | 0.97 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1550349 | 4.21871 | 34026.226 | 96.56 |
| ^3A2 | 2 | 0.1670599 | 4.54593 | 36665.414 | 95.52 |
| ^3A2 | 3 | 0.3900021 | 10.61250 | 85595.561 | 0.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8548964931
2 ^1A1 -112.7564172053
3 ^1A1 -112.6097929609
1 ^3A1 -112.8998677216
2 ^3A1 -112.8751853701
3 ^3A1 -112.6868337899
1 ^1B1 -112.8311559152
2 ^1B1 -112.6814922625
3 ^1B1 -112.6385989307
1 ^3B1 -112.8808611362
2 ^3B1 -112.7273899402
3 ^3B1 -112.6821385122
1 ^1B2 -112.8311559152
2 ^1B2 -112.6814922625
3 ^1B2 -112.6385989307
1 ^3B2 -112.8808611362
2 ^3B2 -112.7273899402
3 ^3B2 -112.6821385122
1 ^1A2 -112.8578580176
2 ^1A2 -112.8549042393
3 ^1A2 -112.5956397645
1 ^3A2 -112.8751940306
2 ^3A2 -112.8631690078
3 ^3A2 -112.6402268510
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 21306.272 2198.428
Date and time (Linux) : Wed Oct 9 16:02:41 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 5 hours 55 minutes 7 seconds
Total wall time used in DALTON: 36 minutes 39 seconds
Date and time (Linux) : Wed Oct 9 16:02:41 2019
Host name : nazare064.cluster
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