loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
fc0df485ff
BSE-PES/Data/diatomics/LIF/TZ-FC/lif_lif-33.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

9243 lines
413 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** 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 17:15:16 2019
Host name : nazare072.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/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=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.300
*******************************************************************
*********** 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: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 0.00000000 0.00000000 0.88999975 Isotope 1
3 : 0.00000000 0.00000000 -2.41000025 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
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
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
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 12.0000 95 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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.4100002545
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8899997455
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.746285
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 15.625114 0.000000 1.000000 0.000000
IC 15.625114 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 32344.02 MHz ( 1.078880 cm-1)
@ Nuclear repulsion energy : 8.181818181818 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 Li px 5
34 Li px 8
35 Li px 11
36 Li dxz 16
37 Li dxz 22
38 Li fxxx 26
39 Li fxyy 29
40 Li fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 Li py 6
50 Li py 9
51 Li py 12
52 Li dyz 18
53 Li dyz 24
54 Li fxxy 27
55 Li fyyy 32
56 Li fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 Li dxy 15
66 Li dxy 21
67 Li fxyz 30
68 F dxy 50
69 F dxy 56
70 F 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 0.77999695 1.98255436 6.61308951
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 1.05 seconds
Total CPU time used in HERMIT: 1.08 seconds
Total wall time used in HERMIT: 0.18 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
-26.383035 -2.487036 -1.599758 -0.727102 -0.183095
-0.109174
Huckel EWMO eigenvalues for symmetry : 2
-0.734714 -0.125286
Huckel EWMO eigenvalues for symmetry : 3
-0.734714 -0.125286
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:15:17 2019
Host name : nazare072.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 12
@ 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 6 | 4 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 12 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 0.34 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -106.868433617 1.71D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.975416
@ MULPOP Li 0.91; F -0.91;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.945786113 9.58D-01 -7.74D-02 4 1 1 0
Virial theorem: -V/T = 2.017281
@ MULPOP Li 0.58; F -0.58;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.972373093 1.01D-01 -2.66D-02 4 1 1 0
Virial theorem: -V/T = 2.002860
@ MULPOP Li 0.62; F -0.62;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.973137675 2.17D-02 -7.65D-04 4 1 1 0
Virial theorem: -V/T = 2.001224
@ MULPOP Li 0.63; F -0.63;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.973192600 3.66D-03 -5.49D-05 4 1 1 0
Virial theorem: -V/T = 2.001402
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 6 -106.973195626 7.05D-04 -3.03D-06 4 1 1 0
Virial theorem: -V/T = 2.001415
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 7 -106.973195715 1.40D-04 -8.91D-08 4 1 1 0
Virial theorem: -V/T = 2.001415
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 8 -106.973195718 3.49D-05 -2.73D-09 4 1 1 0
Virial theorem: -V/T = 2.001416
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 9 -106.973195718 4.97D-06 -2.25D-10 4 1 1 0
Virial theorem: -V/T = 2.001416
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 10 -106.973195718 1.05D-06 -6.59D-12 4 1 1 0
Virial theorem: -V/T = 2.001416
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 11 -106.973195718 3.33D-07 -2.42D-13 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.973195718025 3.33D-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 : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.09832944 -2.46077220 -1.35505869 -0.47340964 -0.00996246
0.06277510 0.10078787 0.18042982 0.22365860 0.31591017
0.37016642 0.50505093 0.71148643 0.74310155 0.76860710
0.91829834 1.02737510 1.29888616 1.35932695 1.89173496
2.50025714 2.90538367 3.97575279 4.46994219
2 B1 -0.45411095 0.03562597 0.12337843 0.27139851 0.36461243
0.71320233 0.74498791 0.89165991 0.94423533 1.23511744
2.71578324 4.30528042 7.57483013 7.57773169 9.16836704
9.38472848
3 B2 -0.45411095 0.03562597 0.12337843 0.27139851 0.36461243
0.71320233 0.74498791 0.89165991 0.94423533 1.23511744
2.71578324 4.30528042 7.57483013 7.57773169 9.16836704
9.38472848
4 A2 0.22365860 0.71148643 0.76860710 2.50025714 7.57912946
9.08680033
E(LUMO) : -0.00996246 au (symmetry 1)
- E(HOMO) : -0.45411095 au (symmetry 2)
------------------------------------------
gap : 0.44414849 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.576 0.079
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.973195718025
@ Nuclear repulsion: 8.181818181818
@ Electronic energy: -115.155013899843
@ Final gradient norm: 0.000000332947
Date and time (Linux) : Wed Oct 9 17:15:17 2019
Host name : nazare072.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 Li :s -0.0001 0.9993 -0.0211 0.0031 0.0261 -0.0043 -0.0666
2 Li :s -0.0003 0.0030 0.1183 -0.4562 -0.3451 -0.3888 -0.8785
3 Li :s 0.0013 -0.0081 -0.0119 0.0544 0.4123 0.0019 -1.2840
4 Li :s 0.0001 -0.0002 -0.0582 0.2588 -0.9627 0.0158 2.8768
5 Li :pz 0.0035 -0.1006 0.1264 -0.4774 0.3104 -0.0680 0.3768
6 Li :pz -0.0018 0.0526 -0.0528 0.2569 -0.0022 0.9167 0.3914
7 Li :pz -0.0013 0.0389 -0.0500 0.1989 0.2573 -1.3135 -0.3672
8 Li :dxx -0.0001 0.0016 -0.0066 0.0191 -0.0202 0.0178 0.0695
9 Li :dyy -0.0001 0.0016 -0.0066 0.0191 -0.0202 0.0178 0.0695
10 Li :dzz 0.0006 -0.0078 0.0040 -0.0073 -0.0195 -0.0201 0.0743
11 Li :dxx -0.0001 -0.0001 -0.0053 0.0064 0.0613 -0.0739 -0.2084
12 Li :dyy -0.0001 -0.0001 -0.0053 0.0064 0.0613 -0.0739 -0.2084
13 Li :dzz 0.0001 0.0009 -0.0010 0.0372 0.0224 0.0914 -0.4363
14 Li :fxxz -0.0000 0.0025 -0.0028 0.0044 0.0028 -0.0307 -0.0032
15 Li :fyyz -0.0000 0.0025 -0.0028 0.0044 0.0028 -0.0307 -0.0032
16 Li :fzzz 0.0003 -0.0004 0.0008 0.0031 0.0003 -0.0256 -0.0200
17 F :s 0.9947 -0.0007 -0.0095 0.0034 0.0003 0.0002 -0.0013
18 F :s -0.0183 0.0099 0.9382 0.0713 0.0230 0.0577 -0.0343
19 F :s 0.0068 -0.0032 0.0005 -0.0020 -0.0012 0.0155 -0.0195
20 F :s -0.0023 0.0296 0.0240 0.0269 0.0202 -0.0663 0.1556
21 F :pz -0.0006 -0.0067 -0.0149 0.9075 -0.0360 -0.0044 -0.0335
22 F :pz -0.0002 -0.0015 -0.0139 -0.0062 0.0014 -0.0052 0.0254
23 F :pz 0.0013 -0.0102 0.0023 0.0517 -0.0088 -0.0165 -0.0216
27 F :dxx 0.0029 -0.0030 0.0002 0.0009 -0.0014 0.0107 -0.0135
28 F :dyy 0.0029 -0.0030 0.0002 0.0009 -0.0014 0.0107 -0.0135
29 F :dzz 0.0029 -0.0011 0.0035 -0.0089 -0.0003 0.0114 -0.0166
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0571 -0.0000 -0.0299 0.1442 0.1089 0.0000 0.0404
2 Li :s 0.7554 -0.0000 0.3170 -0.0681 -0.4091 0.0000 0.4458
3 Li :s 0.6066 0.0000 0.0133 0.5816 -0.2398 -0.0000 -0.5256
4 Li :s -1.5294 -0.0000 0.0211 -1.8193 -0.8152 -0.0000 0.0170
5 Li :pz -0.7112 -0.0000 -1.5112 2.1481 -3.1789 -0.0000 -1.1527
6 Li :pz 1.8482 0.0000 2.7589 -1.6882 3.0621 0.0000 0.2414
7 Li :pz -0.5430 0.0000 -0.0700 -0.6281 0.7941 0.0000 0.5691
8 Li :dxx -0.0646 0.1162 0.1249 -0.1420 -0.3032 -0.6185 -0.0904
9 Li :dyy -0.0646 -0.1162 0.1249 -0.1420 -0.3032 0.6185 -0.0904
10 Li :dzz -0.0525 -0.0000 -0.1614 -0.3851 -0.0522 -0.0000 -0.1280
11 Li :dxx 0.3625 -0.5784 -0.3507 0.4623 0.5798 0.4023 0.1030
12 Li :dyy 0.3625 0.5784 -0.3507 0.4623 0.5798 -0.4023 0.1030
13 Li :dzz -0.2100 0.0000 0.6213 0.9336 0.2231 -0.0000 -0.4611
14 Li :fxxz -0.0755 0.0261 -0.0791 0.1001 -0.1360 0.2678 0.4215
15 Li :fyyz -0.0755 -0.0261 -0.0791 0.1001 -0.1360 -0.2678 0.4215
16 Li :fzzz -0.0916 -0.0000 -0.1406 0.0796 -0.2401 -0.0000 -0.4086
17 F :s -0.0015 -0.0000 -0.0167 -0.0078 -0.0086 -0.0000 -0.0515
18 F :s -0.0760 -0.0000 -0.2387 -0.1460 0.0992 -0.0000 -0.1544
19 F :s -0.0229 -0.0000 0.1197 0.0609 -0.0391 -0.0000 -0.1073
20 F :s 0.2099 0.0000 -0.7646 -0.5010 0.7687 0.0000 2.1736
21 F :pz 0.1251 0.0000 -0.0761 0.0471 -0.2964 -0.0000 0.2395
22 F :pz 0.0194 0.0000 0.0879 -0.0073 0.1392 0.0000 0.1014
23 F :pz -0.0407 -0.0000 -0.2773 -0.0941 -0.4334 -0.0000 -0.5894
24 F :dxx -0.0024 -0.0005 0.0130 0.0072 -0.0024 0.0012 -0.0043
25 F :dyy -0.0024 0.0005 0.0130 0.0072 -0.0024 -0.0012 -0.0043
26 F :dzz -0.0014 0.0000 0.0113 0.0039 -0.0024 0.0000 -0.0051
27 F :dxx -0.0135 -0.0021 0.0889 0.0420 -0.0289 -0.0013 -0.0957
28 F :dyy -0.0135 0.0021 0.0889 0.0420 -0.0289 0.0013 -0.0957
29 F :dzz -0.0226 -0.0000 0.0921 0.0566 -0.0442 -0.0000 -0.0855
30 F :fxxz -0.0020 0.0002 -0.0064 0.0011 -0.0108 0.0004 -0.0072
31 F :fyyz -0.0020 -0.0002 -0.0064 0.0011 -0.0108 -0.0004 -0.0072
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.1919 -0.3107 0.2985 0.2004 3.7134 -0.3048 -0.0000
2 Li :px 0.0434 0.4699 1.5560 0.5172 -4.0649 0.3079 0.0000
3 Li :px 0.0761 -1.0289 -1.2267 -0.3061 -0.6724 0.0762 -0.0000
4 Li :dxz -0.0152 -0.0236 0.0223 -0.2445 -0.1607 -1.1860 0.0000
5 Li :dxz -0.0431 0.1560 -0.3254 1.1949 0.1314 0.8314 0.0000
6 Li :fxxx 0.0026 -0.0170 -0.0538 -0.0125 0.1940 -0.1028 0.2041
7 Li :fxyy 0.0026 -0.0170 -0.0538 -0.0125 0.1940 -0.1028 -0.6124
8 Li :fxzz -0.0085 -0.0121 -0.0552 -0.0504 0.1882 0.3704 -0.0000
9 F :px -0.9175 0.0703 -0.0952 -0.2833 -0.0664 0.0149 0.0000
10 F :px 0.0117 0.0049 0.0072 0.1664 -0.0036 -0.0171 -0.0000
11 F :px -0.0601 0.0007 -0.0118 -0.2403 -0.0312 -0.1211 -0.0000
13 F :dxz 0.0090 -0.0006 -0.0033 -0.0090 -0.0073 0.0295 0.0000
14 F :fxxx -0.0010 -0.0003 -0.0006 -0.0125 0.0001 0.0018 0.0001
15 F :fxyy -0.0010 -0.0003 -0.0006 -0.0125 0.0001 0.0018 -0.0003
16 F :fxzz -0.0018 -0.0003 -0.0006 -0.0121 0.0010 0.0013 -0.0000
Orbital 8 9 10 11
1 Li :px -2.7340 5.1597 -0.4887 0.7132
2 Li :px 0.8335 -1.3487 -0.0016 -0.4544
3 Li :px 1.2200 -2.3671 0.2475 -0.2477
4 Li :dxz -0.8157 -0.3998 -0.3183 0.5448
5 Li :dxz 0.1909 0.0314 -0.4587 -0.0605
6 Li :fxxx 0.3003 -0.3381 0.0501 -0.0328
7 Li :fxyy 0.3003 -0.3381 0.0501 -0.0328
8 Li :fxzz -0.4748 -0.7242 -0.3973 0.3065
9 F :px 0.2629 0.1347 -0.2216 0.2169
10 F :px 0.0650 0.0116 -1.5168 -0.0978
11 F :px 0.4356 0.3387 2.1853 -0.7264
12 F :dxz 0.0149 0.0088 0.0066 -0.0057
13 F :dxz -0.0160 -0.0244 0.0457 1.0881
14 F :fxxx -0.0059 -0.0020 0.1033 0.0125
15 F :fxyy -0.0059 -0.0020 0.1033 0.0125
16 F :fxzz -0.0047 0.0001 0.1035 0.0114
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.1919 -0.3107 0.2985 0.2004 3.7134 -0.3048 0.0000
2 Li :py 0.0434 0.4699 1.5560 0.5172 -4.0649 0.3079 0.0000
3 Li :py 0.0761 -1.0289 -1.2267 -0.3061 -0.6724 0.0762 -0.0000
4 Li :dyz -0.0152 -0.0236 0.0223 -0.2445 -0.1607 -1.1860 0.0000
5 Li :dyz -0.0431 0.1560 -0.3254 1.1949 0.1314 0.8314 -0.0000
6 Li :fxxy 0.0026 -0.0170 -0.0538 -0.0125 0.1940 -0.1028 -0.6124
7 Li :fyyy 0.0026 -0.0170 -0.0538 -0.0125 0.1940 -0.1028 0.2041
8 Li :fyzz -0.0085 -0.0121 -0.0552 -0.0504 0.1882 0.3704 -0.0000
9 F :py -0.9175 0.0703 -0.0952 -0.2833 -0.0664 0.0149 0.0000
10 F :py 0.0117 0.0049 0.0072 0.1664 -0.0036 -0.0171 -0.0000
11 F :py -0.0601 0.0007 -0.0118 -0.2403 -0.0312 -0.1211 -0.0000
13 F :dyz 0.0090 -0.0006 -0.0033 -0.0090 -0.0073 0.0295 -0.0000
14 F :fxxy -0.0010 -0.0003 -0.0006 -0.0125 0.0001 0.0018 -0.0003
15 F :fyyy -0.0010 -0.0003 -0.0006 -0.0125 0.0001 0.0018 0.0001
16 F :fyzz -0.0018 -0.0003 -0.0006 -0.0121 0.0010 0.0013 -0.0000
Orbital 8 9 10 11
1 Li :py -2.7340 5.1597 -0.4887 0.7132
2 Li :py 0.8335 -1.3487 -0.0016 -0.4544
3 Li :py 1.2200 -2.3671 0.2475 -0.2477
4 Li :dyz -0.8157 -0.3998 -0.3183 0.5448
5 Li :dyz 0.1909 0.0314 -0.4587 -0.0605
6 Li :fxxy 0.3003 -0.3381 0.0501 -0.0328
7 Li :fyyy 0.3003 -0.3381 0.0501 -0.0328
8 Li :fyzz -0.4748 -0.7242 -0.3973 0.3065
9 F :py 0.2629 0.1347 -0.2216 0.2169
10 F :py 0.0650 0.0116 -1.5168 -0.0978
11 F :py 0.4356 0.3387 2.1853 -0.7264
12 F :dyz 0.0149 0.0088 0.0066 -0.0057
13 F :dyz -0.0160 -0.0244 0.0457 1.0881
14 F :fxxy -0.0059 -0.0020 0.1033 0.0125
15 F :fyyy -0.0059 -0.0020 0.1033 0.0125
16 F :fyzz -0.0047 0.0001 0.1035 0.0114
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2323 -1.2371 0.7698 -0.0855 0.0300 0.0279
2 Li :dxy 1.1569 0.8046 -0.4404 -0.0048 -0.0155 0.0048
3 Li :fxyz -0.0522 0.5356 0.8397 -0.1943 0.0322 0.0676
4 F :dxy 0.0009 0.0023 0.0056 -0.0119 -0.0170 1.1622
5 F :dxy 0.0041 -0.0026 0.0179 1.0244 0.0025 -0.5923
6 F :fxyz -0.0005 0.0009 -0.0001 -0.0010 1.0006 0.0176
Total CPU time used in SIRIUS : 0.65 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 17:15:17 2019
Host name : nazare072.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 -26.0983
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4608
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 : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster MP2 energy : -107.2560695383857876
Iter. 1: Coupled cluster CC2 energy : -107.2558447972702851
Iter. 2: Coupled cluster CC2 energy : -107.2595215688466652
Iter. 3: Coupled cluster CC2 energy : -107.2610439918571075
Iter. 4: Coupled cluster CC2 energy : -107.2609780060513032
Iter. 5: Coupled cluster CC2 energy : -107.2609472403377424
Iter. 6: Coupled cluster CC2 energy : -107.2610044763951720
Iter. 7: Coupled cluster CC2 energy : -107.2610128914101750
Iter. 8: Coupled cluster CC2 energy : -107.2610099776699712
Iter. 9: Coupled cluster CC2 energy : -107.2610100108481390
Iter. 10: Coupled cluster CC2 energy : -107.2610097091045560
Iter. 11: Coupled cluster CC2 energy : -107.2610095867922837
Iter. 12: Coupled cluster CC2 energy : -107.2610095725312078
Iter. 13: Coupled cluster CC2 energy : -107.2610095729055217
CC2 energy converged to within 0.10D-07 is -107.261009572906
Final 2-norm of the CC vector function: 1.56976296D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9731957180
Total MP2 energy: -107.2560695384
Total CC2 energy: -107.2610095729
+--------------------------------------------+
! 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: 8890
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 72
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1958153908 5.3284078324
2 0.2424949533 6.5986233429
3 0.2465035752 6.7077034944
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.065194182136992
@@ 1 2 -107.018514619616667
@@ 1 3 -107.014505997687948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3789 %
Double Excitation Contribution : 8.6211 %
||T1||/||T2|| : 3.2557
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 | 29 | | 0.879078 |
| 1 1 | 2 2 | 30 | | 0.303819 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.077815 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.076807 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.068433 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.059546 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.091724 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.062816 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.059546 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.091724 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.062816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.191185
Printed all double excitations greater than 0.058723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7411 %
Double Excitation Contribution : 8.2589 %
||T1||/||T2|| : 3.3329
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 | 57 | | 0.601887 |
| 2 2 | 2 1 | 58 | | -0.284855 |
| 3 3 | 1 1 | 72 | | -0.601887 |
| 3 3 | 2 1 | 73 | | 0.284855 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.064263 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.076626 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.059672 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.059672 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.064263 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.076626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.191563
Printed all double excitations greater than 0.057476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4396 %
Double Excitation Contribution : 9.5604 %
||T1||/||T2|| : 3.0757
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 | 57 | | 0.614895 |
| 2 2 | 2 1 | 58 | | -0.257623 |
| 3 3 | 1 1 | 72 | | 0.614895 |
| 3 3 | 2 1 | 73 | | -0.257623 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.064178 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.076925 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.078711 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.066044 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | 0.066044 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064178 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.076925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.190199
Printed all double excitations greater than 0.061840
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 72
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1945298762 5.2934272023
2 0.2388363725 6.4990682959
3 0.2417496968 6.5783438809
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.066479696677774
@@ 1 2 -107.022173200388693
@@ 1 3 -107.019259876154322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6716 %
Double Excitation Contribution (+/-): 1.2064 % / 2.1219 %
||T1||/||T2|| : 5.3893
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 | 29 | | 0.895279 |
| 1 1 | 2 2 | 30 | | 0.320673 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.038248 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.042823 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.046597 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.042823 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.046597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.196643
Printed all double excitations greater than 0.036488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1033 %
Double Excitation Contribution (+/-): 1.2005 % / 1.6962 %
||T1||/||T2|| : 5.7898
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 | 57 | | 0.605114 |
| 2 2 | 2 1 | 58 | | -0.304075 |
| 3 3 | 1 1 | 72 | | 0.605114 |
| 3 3 | 2 1 | 73 | | -0.304075 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.034807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.197082
Printed all double excitations greater than 0.034040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9595 %
Double Excitation Contribution (+/-): 0.9109 % / 2.1296 %
||T1||/||T2|| : 5.6471
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 | 57 | | 0.614701 |
| 2 2 | 2 1 | 58 | | -0.295854 |
| 3 3 | 1 1 | 72 | | -0.614701 |
| 3 3 | 2 1 | 73 | | 0.295854 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.038769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.196936
Printed all double excitations greater than 0.034874
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1797471887 4.8911698136
2 0.2591085435 7.0507021306
3 0.2635623698 7.1718969077
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.081262384161604
@@ 2 2 -107.001901029356205
@@ 2 3 -106.997447203113339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1276 %
Double Excitation Contribution : 8.8724 %
||T1||/||T2|| : 3.2048
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 | 31 | | 0.876046 |
| 1 2 | 2 1 | 32 | | 0.307206 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 14 1 2 | 13 42 | 2637 | -0.066501 |
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.071624 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.104708 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.071332 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.060174 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.091122 |
| 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | 0.064166 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.066468 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.062674 |
| 4 1 3 1 | 4 13 1 2 | 62 41 | 2622 | -0.060779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.190922
Printed all double excitations greater than 0.059573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5728 %
Double Excitation Contribution : 8.4272 %
||T1||/||T2|| : 3.2964
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 | | 0.845680 |
| 2 1 | 2 2 | 17 | | -0.412175 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.090406 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.061203 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.088572 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.061123 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.070097 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.070110 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.065843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.191387
Printed all double excitations greater than 0.058059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6502 %
Double Excitation Contribution : 8.3498 %
||T1||/||T2|| : 3.3131
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 | 31 | | -0.251859 |
| 1 2 | 2 1 | 32 | | 0.775900 |
| 1 2 | 3 1 | 33 | | -0.427062 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.094771 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.065865 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.079949 |
| 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.058096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.191468
Printed all double excitations greater than 0.057792
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1793517694 4.8804099055
2 0.2582926917 7.0285016723
3 0.2609710681 7.1013840019
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.081657803520542
@@ 2 2 -107.002716881210162
@@ 2 3 -107.000038504798638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7187 %
Double Excitation Contribution (+/-): 1.0539 % / 2.2274 %
||T1||/||T2|| : 5.4292
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 | 31 | | 0.896812 |
| 1 2 | 2 1 | 32 | | 0.325496 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.052776 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.036514 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.042915 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.046586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.196691
Printed all double excitations greater than 0.036229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8437 %
Double Excitation Contribution (+/-): 1.0519 % / 2.1045 %
||T1||/||T2|| : 5.5392
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 | | 0.851618 |
| 2 1 | 2 2 | 17 | | -0.424686 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.039665 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044843 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.040965 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.196818
Printed all double excitations greater than 0.035532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8957 %
Double Excitation Contribution (+/-): 1.0065 % / 2.0978 %
||T1||/||T2|| : 5.5869
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 | 31 | | -0.268192 |
| 1 2 | 2 1 | 32 | | 0.771360 |
| 1 2 | 3 1 | 33 | | -0.435448 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.043555 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | -0.039530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9274
Printed all single excitations greater than 0.196871
Printed all double excitations greater than 0.035238
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 38
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1797471887 4.8911698136
2 0.2591085435 7.0507021306
3 0.2635623698 7.1718969077
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.081262384161604
@@ 3 2 -107.001901029356205
@@ 3 3 -106.997447203113353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1276 %
Double Excitation Contribution : 8.8724 %
||T1||/||T2|| : 3.2048
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 | 37 | | 0.876046 |
| 1 3 | 2 1 | 38 | | 0.307206 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 22 1 2 | 2 50 | 3138 | -0.060779 |
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.060174 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.091122 |
| 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.062674 |
| 4 1 2 1 | 2 22 1 2 | 32 50 | 3168 | -0.066501 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.071624 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.104708 |
| 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | 0.064166 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.066468 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.071332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.190922
Printed all double excitations greater than 0.059573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5728 %
Double Excitation Contribution : 8.4272 %
||T1||/||T2|| : 3.2964
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 | | 0.845680 |
| 3 1 | 2 2 | 17 | | -0.412175 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.088572 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.061123 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.090406 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.061203 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.070097 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.070110 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.065843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.191387
Printed all double excitations greater than 0.058059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6502 %
Double Excitation Contribution : 8.3498 %
||T1||/||T2|| : 3.3131
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 | 37 | | -0.251859 |
| 1 3 | 2 1 | 38 | | 0.775900 |
| 1 3 | 3 1 | 39 | | -0.427062 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.079949 |
| 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.058096 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.094771 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.065865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.191468
Printed all double excitations greater than 0.057792
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 38
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1793517694 4.8804099055
2 0.2582926917 7.0285016723
3 0.2609710681 7.1013840019
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.081657803520542
@@ 3 2 -107.002716881210162
@@ 3 3 -107.000038504798638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7187 %
Double Excitation Contribution (+/-): 1.0539 % / 2.2274 %
||T1||/||T2|| : 5.4292
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 | 37 | | 0.896812 |
| 1 3 | 2 1 | 38 | | 0.325496 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.046586 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.052776 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.036514 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.042915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.196691
Printed all double excitations greater than 0.036229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8437 %
Double Excitation Contribution (+/-): 1.0519 % / 2.1045 %
||T1||/||T2|| : 5.5392
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 | | 0.851618 |
| 3 1 | 2 2 | 17 | | -0.424686 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044506 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.039665 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044843 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.040965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.196818
Printed all double excitations greater than 0.035532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8957 %
Double Excitation Contribution (+/-): 1.0065 % / 2.0978 %
||T1||/||T2|| : 5.5869
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 | 37 | | -0.268192 |
| 1 3 | 2 1 | 38 | | 0.771360 |
| 1 3 | 3 1 | 39 | | -0.435448 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | -0.039530 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.043555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9274
Printed all single excitations greater than 0.196871
Printed all double excitations greater than 0.035238
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2424945686 6.5986128759
2 0.2437986968 6.6341000087
3 0.3181762973 8.6580174718
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.018515004271080
@@ 4 2 -107.017210876097593
@@ 4 3 -106.942833275624039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2625 %
Double Excitation Contribution : 8.7375 %
||T1||/||T2|| : 3.2319
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 | 28 | | 0.600402 |
| 2 3 | 2 1 | 29 | | -0.284158 |
| 3 2 | 1 1 | 13 | | 0.600226 |
| 3 2 | 2 1 | 14 | | -0.284072 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.063954 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.071966 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.071986 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.063972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.191063
Printed all double excitations greater than 0.059119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5577 %
Double Excitation Contribution : 8.4423 %
||T1||/||T2|| : 3.2932
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 | 28 | | -0.602907 |
| 2 3 | 2 1 | 29 | | 0.281707 |
| 3 2 | 1 1 | 13 | | 0.603158 |
| 3 2 | 2 1 | 14 | | -0.281821 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.064096 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.071671 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.071639 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.064068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.191372
Printed all double excitations greater than 0.058111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0657 %
Double Excitation Contribution : 8.9343 %
||T1||/||T2|| : 3.1926
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 | 28 | | 0.293852 |
| 2 3 | 2 1 | 29 | | 0.590381 |
| 3 2 | 1 1 | 13 | | 0.294112 |
| 3 2 | 2 1 | 14 | | 0.590897 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.069756 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.061939 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.069691 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.061881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.190857
Printed all double excitations greater than 0.059781
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2417515225 6.5783935623
2 0.2435523251 6.6273958949
3 0.3179507577 8.6518802279
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.019258050396090
@@ 4 2 -107.017457247755644
@@ 4 3 -106.943058815196935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9595 %
Double Excitation Contribution (+/-): 0.9109 % / 2.1296 %
||T1||/||T2|| : 5.6471
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 | 28 | | 0.614766 |
| 2 3 | 2 1 | 29 | | -0.295870 |
| 3 2 | 1 1 | 13 | | 0.614658 |
| 3 2 | 2 1 | 14 | | -0.295818 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.036254 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.036261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.196936
Printed all double excitations greater than 0.034874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8224 %
Double Excitation Contribution (+/-): 0.9383 % / 2.2393 %
||T1||/||T2|| : 5.5200
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 | 28 | | -0.619842 |
| 2 3 | 2 1 | 29 | | 0.289783 |
| 3 2 | 1 1 | 13 | | 0.620009 |
| 3 2 | 2 1 | 14 | | -0.289858 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.037079 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.037068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196797
Printed all double excitations greater than 0.035652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5937 %
Double Excitation Contribution (+/-): 1.0965 % / 2.3098 %
||T1||/||T2|| : 5.3252
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 | 28 | | 0.307828 |
| 2 3 | 2 1 | 29 | | 0.603927 |
| 3 2 | 1 1 | 13 | | 0.308225 |
| 3 2 | 2 1 | 14 | | 0.604714 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.008195 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014139 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010489 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.035285 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.009985 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.016290 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.024615 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.011411 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.011776 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.010266 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.010722 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008179 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.008768 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.010795 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011623 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.027272 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.011886 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.017979 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.018326 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011526 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012593 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.009363 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.010651 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.019305 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.021605 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.020523 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.022340 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.014773 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.015739 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.007929 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.019515 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.020900 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.019889 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018617 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.027693 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.031287 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009016 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.013463 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.014312 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.020375 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.021644 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011942 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.013627 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.020743 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (+) 5220 | -0.007615 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.008635 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | -0.008939 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.011734 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.022166 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.020867 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.011394 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.011758 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.010258 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.010714 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008172 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.008760 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.010780 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011607 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.013608 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.020716 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.008187 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014120 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.009354 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.010641 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.019279 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.021576 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.020494 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.022309 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.014754 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.015719 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007919 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.022146 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.020838 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.035235 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.009970 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.016269 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.024584 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010476 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (+) 6510 | -0.007605 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.008624 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | -0.008927 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.011718 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.019490 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.020873 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.011867 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.018302 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012576 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011925 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.027238 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.019869 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018593 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.031242 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009002 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.014294 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.021617 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.017956 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.027652 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.013444 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011510 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.020349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.196564
Printed all double excitations greater than 0.007382
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -107.2610095729055217
Iter. 1: Coupled cluster CCSD energy : -107.2474154484029043
Iter. 2: Coupled cluster CCSD energy : -107.2507049551392129
Iter. 3: Coupled cluster CCSD energy : -107.2527482743886509
Iter. 4: Coupled cluster CCSD energy : -107.2525279799330491
Iter. 5: Coupled cluster CCSD energy : -107.2524235859368673
Iter. 6: Coupled cluster CCSD energy : -107.2524029807598396
Iter. 7: Coupled cluster CCSD energy : -107.2523905116900380
Iter. 8: Coupled cluster CCSD energy : -107.2523819660957116
Iter. 9: Coupled cluster CCSD energy : -107.2523831200604008
Iter. 10: Coupled cluster CCSD energy : -107.2523832218318915
Iter. 11: Coupled cluster CCSD energy : -107.2523834857343559
Iter. 12: Coupled cluster CCSD energy : -107.2523835257893552
Iter. 13: Coupled cluster CCSD energy : -107.2523834728775967
Iter. 14: Coupled cluster CCSD energy : -107.2523834331307597
Iter. 15: Coupled cluster CCSD energy : -107.2523834264274001
CCSD energy converged to within 0.10D-07 is -107.252383426427
Final 2-norm of the CC vector function: 1.59045395D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9731957180
Total RSTAR energy: -107.2610095729
Total CCSD energy: -107.2523834264
+--------------------------------------------+
! 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: 8890
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 0.2369980651 6.4490454065
2 0.2776485316 7.5552008680
3 0.2927752738 7.9668204626
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.015385361327503
@@ 1 2 -106.974734894852276
@@ 1 3 -106.959608152623986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1664 %
Double Excitation Contribution : 4.8336 %
||T1||/||T2|| : 4.4372
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 | 29 | | 0.873838 |
| 1 1 | 2 2 | 30 | | 0.348211 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.049792 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.059867 |
| 1 1 1 1 | 10 1 2 2 | 38 29 | 732 | 0.045113 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.063756 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.056536 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.050030 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.056536 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.050030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.195107
Printed all double excitations greater than 0.043971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1065 %
Double Excitation Contribution : 4.8935 %
||T1||/||T2|| : 4.4085
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 | 57 | | 0.584785 |
| 2 2 | 2 1 | 58 | | -0.324232 |
| 3 3 | 1 1 | 72 | | -0.584785 |
| 3 3 | 2 1 | 73 | | 0.324232 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.053993 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.045278 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.053993 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | -0.045278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.195045
Printed all double excitations greater than 0.044243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9489 %
Double Excitation Contribution : 5.0511 %
||T1||/||T2|| : 4.3356
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 | 57 | | 0.623759 |
| 2 2 | 2 1 | 58 | | -0.269370 |
| 3 3 | 1 1 | 72 | | 0.623759 |
| 3 3 | 2 1 | 73 | | -0.269370 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.053412 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.047601 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.053412 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.047601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.194883
Printed all double excitations greater than 0.044949
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
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 0.2330095111 6.3405113317
2 0.2701267817 7.3505236409
3 0.2749610391 7.4820704767
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.019373915305536
@@ 1 2 -106.982256644776911
@@ 1 3 -106.977422387364172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3623 %
Double Excitation Contribution (+/-): 0.4731 % / 1.1645 %
||T1||/||T2|| : 7.7500
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 | 29 | | 0.868773 |
| 1 1 | 2 2 | 30 | | 0.364208 |
| 1 1 | 4 2 | 32 | | -0.228887 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.028262 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.031599 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.028263 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.028263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198356
Printed all double excitations greater than 0.025594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5052 %
Double Excitation Contribution (+/-): 0.5254 % / 0.9694 %
||T1||/||T2|| : 8.1179
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 | 57 | | 0.569585 |
| 2 2 | 2 1 | 58 | | -0.340711 |
| 3 3 | 1 1 | 72 | | 0.569585 |
| 3 3 | 2 1 | 73 | | -0.340711 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | -0.005102 |
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.006511 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | -0.005772 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.009278 |
| 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | -0.005436 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.006482 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | -0.005019 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.004925 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.010540 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.011897 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | -0.006368 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.007498 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.012651 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.014349 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.008592 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.009571 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.009527 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.011100 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | -0.005737 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.006607 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.005038 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.013134 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.015828 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | 0.007773 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.009292 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | -0.005102 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.006511 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.005772 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.009278 |
| 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | -0.005436 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.006482 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | -0.005019 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.004925 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.010540 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.011897 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | -0.006368 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.007498 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.012651 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.014349 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.008592 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.009571 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.009527 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.011100 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | -0.005737 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.006607 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.005038 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.013134 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.015828 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | 0.007773 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.009292 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.006078 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.019949 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.005367 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.013385 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.006014 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.021609 |
| 2 2 2 2 | 11 1 1 1 | 67 57 | (-) 2268 | 0.004896 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.009834 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.008192 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012057 |
| 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | -0.006382 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.015541 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.013410 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.018190 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.015828 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.005518 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008894 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.010113 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013807 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016375 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.013410 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.011141 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.011951 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.007767 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.006053 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.006273 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007658 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008964 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.018190 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.015828 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.011951 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.007767 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.009754 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.005518 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008894 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.010113 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.006053 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.006273 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013807 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016375 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007658 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008964 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.006078 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.019949 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.005367 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.013385 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.006014 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.021609 |
| 3 3 3 3 | 11 1 1 1 | 82 72 | (-) 3393 | 0.004896 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.009834 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008192 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.012057 |
| 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | -0.006382 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006835 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007390 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007390 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006835 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007390 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.198500
Printed all double excitations greater than 0.004890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4287 %
Double Excitation Contribution (+/-): 0.3732 % / 1.1982 %
||T1||/||T2|| : 7.9146
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 | 57 | | 0.586159 |
| 2 2 | 2 1 | 58 | | -0.335562 |
| 3 3 | 1 1 | 72 | | -0.586159 |
| 3 3 | 2 1 | 73 | | 0.335562 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | -0.005074 |
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.006907 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.005048 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | -0.005795 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.009684 |
| 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | -0.005504 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.005028 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.010451 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.012414 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | -0.005878 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.007577 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.012609 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.014965 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.008033 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.009686 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.009590 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.011540 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | -0.005407 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.006638 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.005227 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.013322 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.016373 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | 0.007434 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.009238 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.005074 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006907 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.005048 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.005795 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009684 |
| 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | 0.005504 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.005028 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.010451 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.012414 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.005878 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.007577 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.012609 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.014965 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.008033 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.009686 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.009590 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.011540 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | 0.005407 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | -0.006638 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.005227 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.013322 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.016373 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | -0.007434 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | 0.009238 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.006534 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.021036 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.005630 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.013895 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.006258 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022365 |
| 2 2 2 2 | 11 1 1 1 | 67 57 | (-) 2268 | 0.005037 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.010098 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.008208 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011982 |
| 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | -0.005770 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.018352 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.015735 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.014423 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.021637 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.006606 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008721 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.011118 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013968 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017296 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.015735 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.012716 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.006897 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.013666 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.005439 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.005410 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.007116 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007240 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009256 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.014423 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.021637 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.006897 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.013666 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | -0.010578 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.006606 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.005439 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.008721 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.011118 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.005410 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.007116 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.013968 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.017296 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007240 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.009256 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.006534 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.021036 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.005630 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.013895 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.006258 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.022365 |
| 3 3 3 3 | 11 1 1 1 | 82 72 | (-) 3393 | -0.005037 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.010098 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.008208 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.011982 |
| 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | 0.005770 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007050 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007611 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007507 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.007050 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007507 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.198422
Printed all double excitations greater than 0.005014
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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 0.2190718773 5.9612490225
2 0.2958379522 8.0501601801
3 0.3001465548 8.1674032215
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.033311549139356
@@ 2 2 -106.956545474267799
@@ 2 3 -106.952236871644686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9913 %
Double Excitation Contribution : 5.0087 %
||T1||/||T2|| : 4.3549
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 | 31 | | 0.872571 |
| 1 2 | 2 1 | 32 | | 0.349374 |
| 1 2 | 4 1 | 34 | | -0.206138 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.071838 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.066444 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.056790 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.046949 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.050280 |
| 4 1 3 1 | 4 13 1 2 | 62 41 | 2622 | -0.049070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194927
Printed all double excitations greater than 0.044760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1605 %
Double Excitation Contribution : 4.8395 %
||T1||/||T2|| : 4.4343
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 | | 0.818421 |
| 2 1 | 2 2 | 17 | | -0.470932 |
| 2 1 | 3 2 | 18 | | -0.206183 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.055043 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.047831 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.053195 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.047296 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.053056 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.059075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195100
Printed all double excitations greater than 0.043998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1497 %
Double Excitation Contribution : 4.8503 %
||T1||/||T2|| : 4.4291
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 | 31 | | -0.297353 |
| 1 2 | 2 1 | 32 | | 0.735363 |
| 1 2 | 3 1 | 33 | | -0.478168 |
| 1 2 | 6 1 | 36 | | -0.203421 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.061775 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.058803 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.047293 |
| 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.044881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.195089
Printed all double excitations greater than 0.044047
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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 0.2167478517 5.8980090689
2 0.2933643269 7.9828494137
3 0.2960103904 8.0548524633
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.035635574742003
@@ 2 2 -106.959019099492281
@@ 2 3 -106.956373036027330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3388 %
Double Excitation Contribution (+/-): 0.4255 % / 1.2357 %
||T1||/||T2|| : 7.6940
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 | 31 | | 0.873195 |
| 1 2 | 2 1 | 32 | | 0.373190 |
| 1 2 | 4 1 | 34 | | -0.228759 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.035214 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.033110 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.028569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198332
Printed all double excitations greater than 0.025777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4083 %
Double Excitation Contribution (+/-): 0.4130 % / 1.1787 %
||T1||/||T2|| : 7.8630
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 | | 0.793906 |
| 2 1 | 2 2 | 17 | | -0.476541 |
| 2 1 | 3 2 | 18 | | -0.218708 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.025859 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.025911 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | 0.025417 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | 0.028719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4022 %
Double Excitation Contribution (+/-): 0.4041 % / 1.1938 %
||T1||/||T2|| : 7.8476
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 | 31 | | -0.319284 |
| 1 2 | 2 1 | 32 | | 0.700483 |
| 1 2 | 3 1 | 33 | | -0.474481 |
| 1 2 | 6 1 | 36 | | -0.229745 |
| 2 1 | 1 2 | 16 | | -0.199517 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.027406 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | -0.027551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025281
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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 0.2190718773 5.9612490225
2 0.2958379522 8.0501601801
3 0.3001465548 8.1674032215
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.033311549139356
@@ 3 2 -106.956545474267799
@@ 3 3 -106.952236871644672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9913 %
Double Excitation Contribution : 5.0087 %
||T1||/||T2|| : 4.3549
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 | 37 | | 0.872571 |
| 1 3 | 2 1 | 38 | | 0.349374 |
| 1 3 | 4 1 | 40 | | -0.206138 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 22 1 2 | 2 50 | 3138 | -0.049070 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.056790 |
| 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.050280 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.071838 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.046949 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.066444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194927
Printed all double excitations greater than 0.044760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1605 %
Double Excitation Contribution : 4.8395 %
||T1||/||T2|| : 4.4343
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 | | 0.818421 |
| 3 1 | 2 2 | 17 | | -0.470932 |
| 3 1 | 3 2 | 18 | | -0.206183 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.053195 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.047296 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.055043 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.047831 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.053056 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.059075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195100
Printed all double excitations greater than 0.043998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1497 %
Double Excitation Contribution : 4.8503 %
||T1||/||T2|| : 4.4291
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 | 37 | | -0.297353 |
| 1 3 | 2 1 | 38 | | 0.735363 |
| 1 3 | 3 1 | 39 | | -0.478168 |
| 1 3 | 6 1 | 42 | | -0.203421 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.047293 |
| 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.044881 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.061775 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.058803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.195089
Printed all double excitations greater than 0.044047
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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 0.2167478517 5.8980090689
2 0.2933643269 7.9828494137
3 0.2960103904 8.0548524633
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.035635574742003
@@ 3 2 -106.959019099492281
@@ 3 3 -106.956373036027330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3388 %
Double Excitation Contribution (+/-): 0.4255 % / 1.2357 %
||T1||/||T2|| : 7.6940
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 | 37 | | 0.873195 |
| 1 3 | 2 1 | 38 | | 0.373190 |
| 1 3 | 4 1 | 40 | | -0.228759 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.028569 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.035214 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.033110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198332
Printed all double excitations greater than 0.025777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4083 %
Double Excitation Contribution (+/-): 0.4130 % / 1.1787 %
||T1||/||T2|| : 7.8630
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 | | 0.793906 |
| 3 1 | 2 2 | 17 | | -0.476541 |
| 3 1 | 3 2 | 18 | | -0.218708 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.025911 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.025859 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | 0.025417 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | 0.028719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4022 %
Double Excitation Contribution (+/-): 0.4041 % / 1.1938 %
||T1||/||T2|| : 7.8476
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 | 37 | | -0.319284 |
| 1 3 | 2 1 | 38 | | 0.700483 |
| 1 3 | 3 1 | 39 | | -0.474481 |
| 1 3 | 6 1 | 42 | | -0.229745 |
| 3 1 | 1 2 | 16 | | -0.199517 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.027406 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | -0.027551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025281
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2776482141 7.5551922303
2 0.2788782520 7.5886632623
3 0.3599097154 9.7936415476
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.974735212283960
@@ 4 2 -106.973505174452725
@@ 4 3 -106.892473710994139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9256 %
Double Excitation Contribution : 5.0744 %
||T1||/||T2|| : 4.3251
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 | 28 | | 0.584228 |
| 2 3 | 2 1 | 29 | | -0.323913 |
| 3 2 | 1 1 | 13 | | 0.584228 |
| 3 2 | 2 1 | 14 | | -0.323913 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.048285 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.048285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.194860
Printed all double excitations greater than 0.045053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1527 %
Double Excitation Contribution : 4.8473 %
||T1||/||T2|| : 4.4306
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 | 28 | | -0.586198 |
| 2 3 | 2 1 | 29 | | 0.322830 |
| 3 2 | 1 1 | 13 | | 0.586202 |
| 3 2 | 2 1 | 14 | | -0.322833 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.044758 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.047452 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.047451 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.044758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.195092
Printed all double excitations greater than 0.044033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1011 %
Double Excitation Contribution : 4.8989 %
||T1||/||T2|| : 4.4060
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 | 28 | | 0.352792 |
| 2 3 | 2 1 | 29 | | 0.570462 |
| 3 2 | 1 1 | 13 | | 0.352931 |
| 3 2 | 2 1 | 14 | | 0.570690 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.046588 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.046569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.195040
Printed all double excitations greater than 0.044267
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
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 0.2749611301 7.4820729549
2 0.2785064895 7.5785470918
3 0.3591823478 9.7738488669
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.977422296293540
@@ 4 2 -106.973876936887294
@@ 4 3 -106.893201078647095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4287 %
Double Excitation Contribution (+/-): 0.3732 % / 1.1981 %
||T1||/||T2|| : 7.9147
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 | 28 | | 0.586182 |
| 2 3 | 2 1 | 29 | | -0.335501 |
| 3 2 | 1 1 | 13 | | 0.586186 |
| 3 2 | 2 1 | 14 | | -0.335501 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007050 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007050 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007507 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007611 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007611 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007507 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.005030 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.014129 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.006254 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022457 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008162 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.013132 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.008502 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012118 |
| 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.005863 |
| 4 1 1 1 | 3 3 2 2 | 9 31 | (-) 5365 | 0.005790 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.010452 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.012413 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.012611 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.014967 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.009591 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.011541 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.005227 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.013324 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.016373 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.009976 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.014425 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.019077 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.005423 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008722 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010885 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013970 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017207 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.005877 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.007576 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.008031 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.009683 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | -0.005406 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.006636 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.007432 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.009234 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.005760 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.006893 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.010623 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.005409 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.006817 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007238 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009111 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | -0.005075 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006908 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.005049 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.005797 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.009685 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | -0.005075 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006908 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.005049 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.005797 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009685 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010195 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.012289 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.023600 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.006815 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.005502 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.005231 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.006954 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.005030 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.010452 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.012413 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.012611 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.014966 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.009591 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.011541 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.005227 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.013324 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.016373 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.012289 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.023600 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.006815 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.014129 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.006254 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022456 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.005877 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.007576 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008032 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009683 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | -0.005406 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | 0.006636 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.005231 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.006954 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.013132 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.008502 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012118 |
| 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | 0.005863 |
| 4 2 1 2 | 6 6 2 1 | 12 62 | (-) 6670 | 0.005790 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008162 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.005502 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.007432 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.009234 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.009976 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.019077 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.005423 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010885 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017207 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010195 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.005760 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.010623 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.006817 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009111 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.014425 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.006893 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008722 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.005409 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013970 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198422
Printed all double excitations greater than 0.005014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3596 %
Double Excitation Contribution (+/-): 0.3837 % / 1.2566 %
||T1||/||T2|| : 7.7436
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 | 28 | | -0.595337 |
| 2 3 | 2 1 | 29 | | 0.328541 |
| 3 2 | 1 1 | 13 | | 0.595327 |
| 3 2 | 2 1 | 14 | | -0.328535 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007183 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007183 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007658 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007658 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007658 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007658 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.014444 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.006383 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022877 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008438 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.013450 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.008446 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011934 |
| 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.006381 |
| 4 1 1 1 | 3 3 2 2 | 9 31 | (-) 5365 | 0.005343 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.010577 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.012564 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.012739 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.015130 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.009700 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.011681 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.005282 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.013488 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.016582 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.010277 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.015092 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.019507 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.005524 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.009071 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.011011 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014414 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017393 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.005721 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.007393 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.007822 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.009440 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | -0.005253 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.006457 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.007226 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.008986 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.005876 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.007072 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.010572 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.005572 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.006663 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007262 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008815 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | 0.005153 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007021 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.005132 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.005875 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009823 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | -0.005153 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007021 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.005132 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.005875 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009823 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012106 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.013457 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.024480 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.007137 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.005373 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007189 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.007935 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.010578 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.012564 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.012739 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.015131 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.009700 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.011681 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.005282 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.013488 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.016582 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.013457 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.024481 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.007137 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.014445 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.006383 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.022878 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.005721 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.007393 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.007823 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.009441 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.005253 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.006457 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.007189 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.007935 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.013450 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008446 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.011934 |
| 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | -0.006381 |
| 4 2 1 2 | 6 6 2 1 | 12 62 | (-) 6670 | -0.005343 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.008438 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.005373 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.007226 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.008986 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.010277 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.019507 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.005524 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.011012 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.017394 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.012107 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.005876 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010572 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.006663 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.008815 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.015092 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007072 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.009071 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.005572 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.014415 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.007262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.005123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3375 %
Double Excitation Contribution (+/-): 0.4259 % / 1.2366 %
||T1||/||T2|| : 7.6909
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 | 28 | | 0.370791 |
| 2 3 | 2 1 | 29 | | 0.570912 |
| 3 2 | 1 1 | 13 | | 0.370583 |
| 3 2 | 2 1 | 14 | | 0.570577 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | 0.006867 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | -0.006871 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007328 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007396 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007401 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007332 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.008622 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014976 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.022928 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.006667 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.013929 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.006048 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.021671 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.005281 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.006593 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.007346 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007187 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.008381 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.006131 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007291 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008682 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010590 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013152 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.007321 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.011597 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.012421 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.005259 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.006406 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009682 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011658 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.009978 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.012217 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.012418 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.015070 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.009329 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.011308 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.005499 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.013027 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.016089 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.009863 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.009072 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.014548 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.018523 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.005415 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.008632 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.010862 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.013373 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.016574 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.006225 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.006222 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.006458 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.008704 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.015388 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.006700 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | -0.005681 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.009498 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.011417 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.011432 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.006597 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.007351 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.007192 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.008386 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.006135 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.007296 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008687 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010596 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.008708 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.015397 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.008627 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014985 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.009984 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.012224 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.012425 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.015079 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.009335 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.011315 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.005502 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.011422 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.011441 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.022942 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.006671 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.013937 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.006052 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.021684 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.005283 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.006704 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | -0.005685 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.009503 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.013035 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.016099 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.007325 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.012428 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.006410 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011664 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.006462 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013160 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.009869 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.009078 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.018534 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.005419 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.010868 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.016584 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.011604 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.014557 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.005262 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.008637 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009687 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.013381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198331
Printed all double excitations greater than 0.005158
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -107.2523834264274001
Iter. 1: Coupled cluster CC3 energy : -107.2621022076648813
Iter. 2: Coupled cluster CC3 energy : -107.2614011280053745
Iter. 3: Coupled cluster CC3 energy : -107.2615333417617478
Iter. 4: Coupled cluster CC3 energy : -107.2616260572806510
Iter. 5: Coupled cluster CC3 energy : -107.2616432550471899
Iter. 6: Coupled cluster CC3 energy : -107.2616334333768719
Iter. 7: Coupled cluster CC3 energy : -107.2616338713621502
Iter. 8: Coupled cluster CC3 energy : -107.2616350896203556
Iter. 9: Coupled cluster CC3 energy : -107.2616347946772493
Iter. 10: Coupled cluster CC3 energy : -107.2616349066859414
Iter. 11: Coupled cluster CC3 energy : -107.2616349330956638
Iter. 12: Coupled cluster CC3 energy : -107.2616348987689605
Iter. 13: Coupled cluster CC3 energy : -107.2616348994639139
CC3 energy converged to within 0.10D-07 is -107.261634899464
Final 2-norm of the CC vector function: 1.94443943D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9731957180
Total RSTAR energy: -107.2523834264
Total CC3 energy: -107.2616348995
+--------------------------------------------+
! 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: 8890
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= 0.292775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2318628037 6.3093078361
2 0.2755351491 7.4976928067
3 0.2862544870 7.7893808275
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.029772095740597
@@ 1 2 -106.986099750320804
@@ 1 3 -106.975380412466265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0872 %
Double Excitation Contribution : 9.9128 %
||T1||/||T2|| : 3.0146
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 | 29 | | 0.852397 |
| 1 1 | 2 2 | 30 | | 0.333516 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.083519 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.084098 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.068283 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.064497 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.100174 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.064497 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.100174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.189829
Printed all double excitations greater than 0.062969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0774 %
Double Excitation Contribution : 8.9226 %
||T1||/||T2|| : 3.1949
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 | 57 | | 0.570579 |
| 2 2 | 2 1 | 58 | | -0.320812 |
| 3 3 | 1 1 | 72 | | -0.570579 |
| 3 3 | 2 1 | 73 | | 0.320812 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.065407 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.080181 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.065407 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.080181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.190869
Printed all double excitations greater than 0.059741
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1930 %
Double Excitation Contribution : 10.8070 %
||T1||/||T2|| : 2.8728
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 | 57 | | 0.596731 |
| 2 2 | 2 1 | 58 | | -0.279222 |
| 3 3 | 1 1 | 72 | | 0.596731 |
| 3 3 | 2 1 | 73 | | -0.279222 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.067039 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.081720 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.081065 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.072512 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | 0.072512 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.067039 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.081720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.188884
Printed all double excitations greater than 0.065748
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= 0.286254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231890 6.310039
2 0.275549 7.498075
3 0.286293 7.790434
Converged root to diff. -0.000039 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.975341723465050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1218 %
Double Excitation Contribution : 9.8782 %
||T1||/||T2|| : 3.0205
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 | 29 | | 0.852577 |
| 1 1 | 2 2 | 30 | | 0.333544 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.083325 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.083989 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.068285 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.064287 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.099935 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.064287 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.099935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.189865
Printed all double excitations greater than 0.062859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0998 %
Double Excitation Contribution : 8.9002 %
||T1||/||T2|| : 3.1993
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 | 57 | | 0.570646 |
| 2 2 | 2 1 | 58 | | -0.320866 |
| 3 3 | 1 1 | 72 | | -0.570646 |
| 3 3 | 2 1 | 73 | | 0.320866 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.065262 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.080057 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.065262 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.080057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.190892
Printed all double excitations greater than 0.059667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2322 %
Double Excitation Contribution : 10.7678 %
||T1||/||T2|| : 2.8787
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 | 57 | | 0.596861 |
| 2 2 | 2 1 | 58 | | -0.279275 |
| 3 3 | 1 1 | 72 | | 0.596861 |
| 3 3 | 2 1 | 73 | | -0.279275 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.066865 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.081571 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.080769 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.072339 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | 0.072339 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.066865 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.081571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.188926
Printed all double excitations greater than 0.065629
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= 0.275549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231940 6.311401
2 0.275572 7.498684
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.986063322841261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1770 %
Double Excitation Contribution : 9.8230 %
||T1||/||T2|| : 3.0299
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 | 29 | | 0.852854 |
| 1 1 | 2 2 | 30 | | 0.333630 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.083013 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.083817 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.068291 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.063948 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.099544 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.063948 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.099544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.189923
Printed all double excitations greater than 0.062683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1362 %
Double Excitation Contribution : 8.8638 %
||T1||/||T2|| : 3.2065
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 | 57 | | 0.570768 |
| 2 2 | 2 1 | 58 | | -0.320927 |
| 3 3 | 1 1 | 72 | | -0.570768 |
| 3 3 | 2 1 | 73 | | 0.320927 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.065026 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.079855 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.065026 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.079855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.190931
Printed all double excitations greater than 0.059544
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232143 6.316923
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232143 6.316919
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.029492390423343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3898 %
Double Excitation Contribution : 9.6102 %
||T1||/||T2|| : 3.0669
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 | 29 | | 0.853686 |
| 1 1 | 2 2 | 30 | | 0.334393 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.081798 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.083136 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.068300 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.062600 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.097994 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.062600 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.097994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.190147
Printed all double excitations greater than 0.062001
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
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= 0.274961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2293414221 6.2406975524
2 0.2698323809 7.3425125877
3 0.2738094376 7.4507338081
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.032293477349711
@@ 1 2 -106.991802518611408
@@ 1 3 -106.987825461816897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2608 %
Double Excitation Contribution (+/-): 1.3433 % / 2.3959 %
||T1||/||T2|| : 5.0739
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 | 29 | | 0.866346 |
| 1 1 | 2 2 | 30 | | 0.353577 |
| 1 1 | 4 2 | 32 | | -0.219895 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.040375 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.046184 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.050418 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.046184 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.050418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.196225
Printed all double excitations greater than 0.038674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0168 %
Double Excitation Contribution (+/-): 1.2989 % / 1.6843 %
||T1||/||T2|| : 5.7028
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 | 57 | | 0.568624 |
| 2 2 | 2 1 | 58 | | -0.339856 |
| 3 3 | 1 1 | 72 | | 0.568624 |
| 3 3 | 2 1 | 73 | | -0.339856 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.034933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.196994
Printed all double excitations greater than 0.034544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8680 %
Double Excitation Contribution (+/-): 0.7985 % / 2.3335 %
||T1||/||T2|| : 5.5614
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 | 57 | | 0.581616 |
| 2 2 | 2 1 | 58 | | -0.334743 |
| 3 3 | 1 1 | 72 | | -0.581616 |
| 3 3 | 2 1 | 73 | | 0.334743 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.037632 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.036185 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.036185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.196843
Printed all double excitations greater than 0.035395
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= 0.273809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229328 6.240328
2 0.269821 7.342197
3 0.273798 7.450417
Converged root to diff. 0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.987837101108312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2608 %
Double Excitation Contribution (+/-): 1.3433 % / 2.3959 %
||T1||/||T2|| : 5.0739
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 | 29 | | 0.866346 |
| 1 1 | 2 2 | 30 | | 0.353577 |
| 1 1 | 4 2 | 32 | | -0.219895 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.040375 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.046184 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.050418 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.046184 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.050418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.196225
Printed all double excitations greater than 0.038674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0168 %
Double Excitation Contribution (+/-): 1.2989 % / 1.6843 %
||T1||/||T2|| : 5.7028
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 | 57 | | 0.568625 |
| 2 2 | 2 1 | 58 | | -0.339856 |
| 3 3 | 1 1 | 72 | | 0.568625 |
| 3 3 | 2 1 | 73 | | -0.339856 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.034933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.196994
Printed all double excitations greater than 0.034544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8680 %
Double Excitation Contribution (+/-): 0.7985 % / 2.3335 %
||T1||/||T2|| : 5.5614
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 | 57 | | 0.581616 |
| 2 2 | 2 1 | 58 | | -0.334743 |
| 3 3 | 1 1 | 72 | | -0.581616 |
| 3 3 | 2 1 | 73 | | 0.334743 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.037632 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.036185 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.036185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.196843
Printed all double excitations greater than 0.035395
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= 0.269821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229371 6.241500
2 0.269843 7.342789
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.991792347795169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2722 %
Double Excitation Contribution (+/-): 1.3386 % / 2.3893 %
||T1||/||T2|| : 5.0819
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 | 29 | | 0.866409 |
| 1 1 | 2 2 | 30 | | 0.353569 |
| 1 1 | 4 2 | 32 | | -0.219904 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.040325 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.046095 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.050325 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.046095 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.050325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.196237
Printed all double excitations greater than 0.038615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0236 %
Double Excitation Contribution (+/-): 1.2953 % / 1.6811 %
||T1||/||T2|| : 5.7094
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 | 57 | | 0.568658 |
| 2 2 | 2 1 | 58 | | -0.339852 |
| 3 3 | 1 1 | 72 | | 0.568658 |
| 3 3 | 2 1 | 73 | | -0.339852 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.034849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.034505
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.229371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229505 6.245139
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.229505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229491 6.244780
Converged root to diff. 0.000013 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.032143464264252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3606 %
Double Excitation Contribution (+/-): 1.2974 % / 2.3420 %
||T1||/||T2|| : 5.1456
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 | 29 | | 0.866659 |
| 1 1 | 2 2 | 30 | | 0.353888 |
| 1 1 | 4 2 | 32 | | -0.220287 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.040016 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.045315 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.049596 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.045315 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.049596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.196327
Printed all double excitations greater than 0.038154
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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= 0.300147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2149768502 5.8498176659
2 0.2928419737 7.9686354588
3 0.2984218770 8.1204723512
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.046658049306473
@@ 2 2 -106.968792925776356
@@ 2 3 -106.963213022482066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9724 %
Double Excitation Contribution : 10.0276 %
||T1||/||T2|| : 2.9954
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 | 31 | | 0.849574 |
| 1 2 | 2 1 | 32 | | 0.336652 |
| 1 2 | 4 1 | 34 | | -0.200293 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.070488 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.111890 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.072069 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.065181 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.099706 |
| 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | 0.069919 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.071253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.189708
Printed all double excitations greater than 0.063333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7923 %
Double Excitation Contribution : 9.2077 %
||T1||/||T2|| : 3.1401
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 | | 0.798315 |
| 2 1 | 2 2 | 17 | | -0.465340 |
| 2 1 | 3 2 | 18 | | -0.197722 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.091836 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.090446 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.068258 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.072813 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.063354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.190570
Printed all double excitations greater than 0.060688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8275 %
Double Excitation Contribution : 9.1725 %
||T1||/||T2|| : 3.1468
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 | 31 | | -0.281143 |
| 1 2 | 2 1 | 32 | | 0.721301 |
| 1 2 | 3 1 | 33 | | -0.468162 |
| 1 2 | 6 1 | 36 | | -0.197071 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.092710 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.064070 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.079501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.190607
Printed all double excitations greater than 0.060572
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= 0.298422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214986 5.850078
2 0.292850 7.968846
3 0.298428 8.120627
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.963207348727295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9808 %
Double Excitation Contribution : 10.0192 %
||T1||/||T2|| : 2.9968
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 | 31 | | 0.849609 |
| 1 2 | 2 1 | 32 | | 0.336685 |
| 1 2 | 4 1 | 34 | | -0.200289 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.070439 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.111832 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.072065 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.065137 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.099650 |
| 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | 0.069876 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.071224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.189716
Printed all double excitations greater than 0.063306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7991 %
Double Excitation Contribution : 9.2009 %
||T1||/||T2|| : 3.1414
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 | | 0.798355 |
| 2 1 | 2 2 | 17 | | -0.465346 |
| 2 1 | 3 2 | 18 | | -0.197709 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.091790 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.090399 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.068225 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.072789 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.063349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.190577
Printed all double excitations greater than 0.060666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8344 %
Double Excitation Contribution : 9.1656 %
||T1||/||T2|| : 3.1481
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 | 31 | | -0.281185 |
| 1 2 | 2 1 | 32 | | 0.721330 |
| 1 2 | 3 1 | 33 | | -0.468164 |
| 1 2 | 6 1 | 36 | | -0.197061 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.092668 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.064065 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.079460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.190614
Printed all double excitations greater than 0.060549
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= 0.292850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215005 5.850585
2 0.292862 7.969191
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.968772494167965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0080 %
Double Excitation Contribution : 9.9920 %
||T1||/||T2|| : 3.0013
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 | 31 | | 0.849739 |
| 1 2 | 2 1 | 32 | | 0.336738 |
| 1 2 | 4 1 | 34 | | -0.200304 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.070293 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.111654 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.072070 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.064954 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.099443 |
| 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | 0.069713 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.071130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.189745
Printed all double excitations greater than 0.063220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8212 %
Double Excitation Contribution : 9.1788 %
||T1||/||T2|| : 3.1456
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 | | 0.798475 |
| 2 1 | 2 2 | 17 | | -0.465373 |
| 2 1 | 3 2 | 18 | | -0.197715 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.091627 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.090231 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.068110 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.072721 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.063355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.190600
Printed all double excitations greater than 0.060593
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215287 5.858265
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215287 5.858256
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.046347960508939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3595 %
Double Excitation Contribution : 9.6405 %
||T1||/||T2|| : 3.0615
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 | 31 | | 0.851291 |
| 1 2 | 2 1 | 32 | | 0.337672 |
| 1 2 | 4 1 | 34 | | -0.200881 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.068372 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.109350 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.072010 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.062631 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.096798 |
| 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | 0.067641 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.069900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.190115
Printed all double excitations greater than 0.062098
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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= 0.296010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2136096171 5.8126133617
2 0.2912667267 7.9257708083
3 0.2949194123 8.0251654378
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.048025282371128
@@ 2 2 -106.970368172745282
@@ 2 3 -106.966715487209740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3313 %
Double Excitation Contribution (+/-): 1.0873 % / 2.5814 %
||T1||/||T2|| : 5.1243
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 | 31 | | 0.868568 |
| 1 2 | 2 1 | 32 | | 0.361342 |
| 1 2 | 4 1 | 34 | | -0.221212 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.056312 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.046471 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.050879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.196297
Printed all double excitations greater than 0.038307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6722 %
Double Excitation Contribution (+/-): 1.0024 % / 2.3253 %
||T1||/||T2|| : 5.3898
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 | | 0.803651 |
| 2 1 | 2 2 | 17 | | -0.482356 |
| 2 1 | 3 2 | 18 | | -0.213806 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.037362 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.045224 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.041470 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.045395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196644
Printed all double excitations greater than 0.036484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6876 %
Double Excitation Contribution (+/-): 0.9826 % / 2.3298 %
||T1||/||T2|| : 5.4028
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 | 31 | | -0.306760 |
| 1 2 | 2 1 | 32 | | 0.710849 |
| 1 2 | 3 1 | 33 | | -0.476320 |
| 1 2 | 4 1 | 34 | | -0.204074 |
| 1 2 | 6 1 | 36 | | -0.227212 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.043065 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | -0.039312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.196660
Printed all double excitations greater than 0.036400
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= 0.294919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213597 5.812265
2 0.291255 7.925458
3 0.294908 8.024843
Converged root to diff. 0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.966727328753592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3313 %
Double Excitation Contribution (+/-): 1.0873 % / 2.5814 %
||T1||/||T2|| : 5.1242
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 | 31 | | 0.868571 |
| 1 2 | 2 1 | 32 | | 0.361337 |
| 1 2 | 4 1 | 34 | | -0.221210 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.056312 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.046471 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.050879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.196297
Printed all double excitations greater than 0.038307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6722 %
Double Excitation Contribution (+/-): 1.0024 % / 2.3253 %
||T1||/||T2|| : 5.3898
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 | | 0.803649 |
| 2 1 | 2 2 | 17 | | -0.482356 |
| 2 1 | 3 2 | 18 | | -0.213805 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.037362 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.045224 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.041470 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.045395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196644
Printed all double excitations greater than 0.036484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6876 %
Double Excitation Contribution (+/-): 0.9826 % / 2.3298 %
||T1||/||T2|| : 5.4028
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 | 31 | | -0.306751 |
| 1 2 | 2 1 | 32 | | 0.710852 |
| 1 2 | 3 1 | 33 | | -0.476318 |
| 1 2 | 4 1 | 34 | | -0.204076 |
| 1 2 | 6 1 | 36 | | -0.227213 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.043065 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | -0.039312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.196660
Printed all double excitations greater than 0.036400
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= 0.291255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213637 5.813368
2 0.291283 7.926216
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.970351829522969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3411 %
Double Excitation Contribution (+/-): 1.0841 % / 2.5748 %
||T1||/||T2|| : 5.1314
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 | 31 | | 0.868623 |
| 1 2 | 2 1 | 32 | | 0.361353 |
| 1 2 | 4 1 | 34 | | -0.221194 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.056231 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.046387 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.050795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.196307
Printed all double excitations greater than 0.038256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6800 %
Double Excitation Contribution (+/-): 0.9998 % / 2.3203 %
||T1||/||T2|| : 5.3963
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 | | 0.803701 |
| 2 1 | 2 2 | 17 | | -0.482363 |
| 2 1 | 3 2 | 18 | | -0.213782 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.037298 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.045157 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.041401 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.045326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196652
Printed all double excitations greater than 0.036442
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213859 5.819406
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213862 5.819473
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.047773213056729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4935 %
Double Excitation Contribution (+/-): 1.0303 % / 2.4762 %
||T1||/||T2|| : 5.2458
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 | 31 | | 0.869024 |
| 1 2 | 2 1 | 32 | | 0.362081 |
| 1 2 | 4 1 | 34 | | -0.221808 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.054984 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.044896 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.049403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196462
Printed all double excitations greater than 0.037451
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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= 0.300147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2149768502 5.8498176659
2 0.2928419737 7.9686354588
3 0.2984218770 8.1204723512
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.046658049306458
@@ 3 2 -106.968792925776356
@@ 3 3 -106.963213022482051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9724 %
Double Excitation Contribution : 10.0276 %
||T1||/||T2|| : 2.9954
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 | 37 | | 0.849574 |
| 1 3 | 2 1 | 38 | | 0.336652 |
| 1 3 | 4 1 | 40 | | -0.200293 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.065181 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.099706 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.070488 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.111890 |
| 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | 0.069919 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.071253 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.072069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.189708
Printed all double excitations greater than 0.063333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7923 %
Double Excitation Contribution : 9.2077 %
||T1||/||T2|| : 3.1401
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 | | 0.798315 |
| 3 1 | 2 2 | 17 | | -0.465340 |
| 3 1 | 3 2 | 18 | | -0.197722 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.090446 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.091836 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.068258 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.072813 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.063354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.190570
Printed all double excitations greater than 0.060688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8275 %
Double Excitation Contribution : 9.1725 %
||T1||/||T2|| : 3.1468
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 | 37 | | -0.281143 |
| 1 3 | 2 1 | 38 | | 0.721301 |
| 1 3 | 3 1 | 39 | | -0.468162 |
| 1 3 | 6 1 | 42 | | -0.197071 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.079501 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.092710 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.064070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.190607
Printed all double excitations greater than 0.060572
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= 0.298422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214986 5.850078
2 0.292850 7.968846
3 0.298428 8.120627
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.963207348727281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9808 %
Double Excitation Contribution : 10.0192 %
||T1||/||T2|| : 2.9968
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 | 37 | | 0.849609 |
| 1 3 | 2 1 | 38 | | 0.336685 |
| 1 3 | 4 1 | 40 | | -0.200289 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.065137 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.099650 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.070439 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.111832 |
| 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | 0.069876 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.071224 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.072065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.189716
Printed all double excitations greater than 0.063306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7991 %
Double Excitation Contribution : 9.2009 %
||T1||/||T2|| : 3.1414
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 | | 0.798355 |
| 3 1 | 2 2 | 17 | | -0.465346 |
| 3 1 | 3 2 | 18 | | -0.197709 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.090399 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.091790 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.068225 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.072789 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.063349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.190577
Printed all double excitations greater than 0.060666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8344 %
Double Excitation Contribution : 9.1656 %
||T1||/||T2|| : 3.1481
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 | 37 | | -0.281185 |
| 1 3 | 2 1 | 38 | | 0.721330 |
| 1 3 | 3 1 | 39 | | -0.468164 |
| 1 3 | 6 1 | 42 | | -0.197061 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.079460 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.092668 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.064065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.190614
Printed all double excitations greater than 0.060549
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= 0.292850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215005 5.850585
2 0.292862 7.969191
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.968772494167965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0080 %
Double Excitation Contribution : 9.9920 %
||T1||/||T2|| : 3.0013
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 | 37 | | 0.849739 |
| 1 3 | 2 1 | 38 | | 0.336738 |
| 1 3 | 4 1 | 40 | | -0.200304 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.064954 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.099443 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.070293 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.111654 |
| 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | 0.069713 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.071130 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.072070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.189745
Printed all double excitations greater than 0.063220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8212 %
Double Excitation Contribution : 9.1788 %
||T1||/||T2|| : 3.1456
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 | | 0.798475 |
| 3 1 | 2 2 | 17 | | -0.465373 |
| 3 1 | 3 2 | 18 | | -0.197715 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.090231 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.091627 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.068110 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.072721 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.063355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.190600
Printed all double excitations greater than 0.060593
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215287 5.858265
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215287 5.858256
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.046347960508925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3595 %
Double Excitation Contribution : 9.6405 %
||T1||/||T2|| : 3.0615
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 | 37 | | 0.851291 |
| 1 3 | 2 1 | 38 | | 0.337672 |
| 1 3 | 4 1 | 40 | | -0.200881 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.062631 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.096798 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.068372 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.109350 |
| 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | 0.067641 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.069900 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.072010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.190115
Printed all double excitations greater than 0.062098
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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= 0.296010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2136096171 5.8126133617
2 0.2912667267 7.9257708083
3 0.2949194123 8.0251654378
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.048025282371114
@@ 3 2 -106.970368172745282
@@ 3 3 -106.966715487209726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3313 %
Double Excitation Contribution (+/-): 1.0873 % / 2.5814 %
||T1||/||T2|| : 5.1243
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 | 37 | | 0.868568 |
| 1 3 | 2 1 | 38 | | 0.361342 |
| 1 3 | 4 1 | 40 | | -0.221212 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.050879 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.056312 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.046471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.196297
Printed all double excitations greater than 0.038307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6722 %
Double Excitation Contribution (+/-): 1.0024 % / 2.3253 %
||T1||/||T2|| : 5.3898
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 | | 0.803651 |
| 3 1 | 2 2 | 17 | | -0.482356 |
| 3 1 | 3 2 | 18 | | -0.213806 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.045395 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.037362 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.045224 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.041470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196644
Printed all double excitations greater than 0.036484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6876 %
Double Excitation Contribution (+/-): 0.9826 % / 2.3298 %
||T1||/||T2|| : 5.4028
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 | 37 | | -0.306760 |
| 1 3 | 2 1 | 38 | | 0.710849 |
| 1 3 | 3 1 | 39 | | -0.476320 |
| 1 3 | 4 1 | 40 | | -0.204074 |
| 1 3 | 6 1 | 42 | | -0.227212 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | -0.039312 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.043065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.196660
Printed all double excitations greater than 0.036400
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= 0.294919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213597 5.812265
2 0.291255 7.925458
3 0.294908 8.024843
Converged root to diff. 0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.966727328753578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3313 %
Double Excitation Contribution (+/-): 1.0873 % / 2.5814 %
||T1||/||T2|| : 5.1242
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 | 37 | | 0.868571 |
| 1 3 | 2 1 | 38 | | 0.361337 |
| 1 3 | 4 1 | 40 | | -0.221210 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.050879 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.056312 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.046471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.196297
Printed all double excitations greater than 0.038307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6722 %
Double Excitation Contribution (+/-): 1.0024 % / 2.3253 %
||T1||/||T2|| : 5.3898
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 | | 0.803649 |
| 3 1 | 2 2 | 17 | | -0.482356 |
| 3 1 | 3 2 | 18 | | -0.213805 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.045395 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.037362 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.045224 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.041470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196644
Printed all double excitations greater than 0.036484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6876 %
Double Excitation Contribution (+/-): 0.9826 % / 2.3298 %
||T1||/||T2|| : 5.4028
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 | 37 | | -0.306751 |
| 1 3 | 2 1 | 38 | | 0.710852 |
| 1 3 | 3 1 | 39 | | -0.476318 |
| 1 3 | 4 1 | 40 | | -0.204076 |
| 1 3 | 6 1 | 42 | | -0.227213 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | -0.039312 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.043065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.196660
Printed all double excitations greater than 0.036400
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= 0.291255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213637 5.813368
2 0.291283 7.926216
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.970351829522969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3411 %
Double Excitation Contribution (+/-): 1.0841 % / 2.5748 %
||T1||/||T2|| : 5.1314
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 | 37 | | 0.868623 |
| 1 3 | 2 1 | 38 | | 0.361353 |
| 1 3 | 4 1 | 40 | | -0.221194 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.050795 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.056231 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.046387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.196307
Printed all double excitations greater than 0.038256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6800 %
Double Excitation Contribution (+/-): 0.9998 % / 2.3203 %
||T1||/||T2|| : 5.3963
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 | | 0.803701 |
| 3 1 | 2 2 | 17 | | -0.482363 |
| 3 1 | 3 2 | 18 | | -0.213782 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.045326 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.037298 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.045157 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.041401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196652
Printed all double excitations greater than 0.036442
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213859 5.819406
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213862 5.819473
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.047773213056715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4935 %
Double Excitation Contribution (+/-): 1.0303 % / 2.4762 %
||T1||/||T2|| : 5.2458
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 | 37 | | 0.869024 |
| 1 3 | 2 1 | 38 | | 0.362081 |
| 1 3 | 4 1 | 40 | | -0.221808 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.049403 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.054984 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.044896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196462
Printed all double excitations greater than 0.037451
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
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= 0.359910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2753757235 7.4933546141
2 0.2767242163 7.5300489709
3 0.3571845880 9.7194870585
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.986259175968698
@@ 4 2 -106.984910683128405
@@ 4 3 -106.904450311444080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3632 %
Double Excitation Contribution : 9.6368 %
||T1||/||T2|| : 3.0622
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 | 28 | | 0.568254 |
| 2 3 | 2 1 | 29 | | -0.319732 |
| 3 2 | 1 1 | 13 | | 0.568254 |
| 3 2 | 2 1 | 14 | | -0.319731 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.066375 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.073479 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.073479 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.066375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9327
Printed all single excitations greater than 0.190119
Printed all double excitations greater than 0.062086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5388 %
Double Excitation Contribution : 9.4612 %
||T1||/||T2|| : 3.0935
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 | 28 | | -0.570466 |
| 2 3 | 2 1 | 29 | | 0.318206 |
| 3 2 | 1 1 | 13 | | 0.570466 |
| 3 2 | 2 1 | 14 | | -0.318206 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.066620 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.073154 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.073154 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.066620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.190304
Printed all double excitations greater than 0.061518
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4194 %
Double Excitation Contribution : 9.5806 %
||T1||/||T2|| : 3.0721
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 | 28 | | 0.344777 |
| 2 3 | 2 1 | 29 | | 0.555345 |
| 3 2 | 1 1 | 13 | | 0.344911 |
| 3 2 | 2 1 | 14 | | 0.555564 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.070303 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.063030 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.070275 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.063005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9342
Printed all single excitations greater than 0.190178
Printed all double excitations greater than 0.061905
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= 0.357185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275387 7.493660
2 0.276736 7.530376
3 0.357198 9.719839
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.904437381989922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3743 %
Double Excitation Contribution : 9.6257 %
||T1||/||T2|| : 3.0641
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 | 28 | | 0.568292 |
| 2 3 | 2 1 | 29 | | -0.319758 |
| 3 2 | 1 1 | 13 | | 0.568292 |
| 3 2 | 2 1 | 14 | | -0.319758 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.066321 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.073427 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.073427 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.066321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9327
Printed all single excitations greater than 0.190131
Printed all double excitations greater than 0.062051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5504 %
Double Excitation Contribution : 9.4496 %
||T1||/||T2|| : 3.0956
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 | 28 | | -0.570518 |
| 2 3 | 2 1 | 29 | | 0.318208 |
| 3 2 | 1 1 | 13 | | 0.570518 |
| 3 2 | 2 1 | 14 | | -0.318208 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.066566 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.073102 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.073102 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.066566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.190316
Printed all double excitations greater than 0.061480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4314 %
Double Excitation Contribution : 9.5686 %
||T1||/||T2|| : 3.0742
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 | 28 | | 0.344808 |
| 2 3 | 2 1 | 29 | | 0.555380 |
| 3 2 | 1 1 | 13 | | 0.344941 |
| 3 2 | 2 1 | 14 | | 0.555598 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.070256 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.062980 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.070229 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.062955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9342
Printed all single excitations greater than 0.190191
Printed all double excitations greater than 0.061866
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= 0.276736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275571 7.498668
2 0.276906 7.535007
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= 0.276906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275571 7.498664
2 0.276906 7.535003
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.984728611740621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6907 %
Double Excitation Contribution : 9.3093 %
||T1||/||T2|| : 3.1212
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 | 28 | | 0.569356 |
| 2 3 | 2 1 | 29 | | -0.320151 |
| 3 2 | 1 1 | 13 | | 0.569356 |
| 3 2 | 2 1 | 14 | | -0.320151 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.064670 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.071952 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.071952 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.064670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.190463
Printed all double excitations greater than 0.061022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8761 %
Double Excitation Contribution : 9.1239 %
||T1||/||T2|| : 3.1560
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 | 28 | | -0.571587 |
| 2 3 | 2 1 | 29 | | 0.318621 |
| 3 2 | 1 1 | 13 | | 0.571587 |
| 3 2 | 2 1 | 14 | | -0.318621 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.064886 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.071591 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.071591 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.064886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.190658
Printed all double excitations greater than 0.060412
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275572 7.498700
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.986062730743328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6907 %
Double Excitation Contribution : 9.3093 %
||T1||/||T2|| : 3.1212
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 | 28 | | 0.569356 |
| 2 3 | 2 1 | 29 | | -0.320151 |
| 3 2 | 1 1 | 13 | | 0.569356 |
| 3 2 | 2 1 | 14 | | -0.320151 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.064670 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.071952 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.071952 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.064670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.190463
Printed all double excitations greater than 0.061022
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
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= 0.359182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2736743145 7.4470569207
2 0.2765676697 7.5257891216
3 0.3567206818 9.7068635275
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.987960584946094
@@ 4 2 -106.985067229714176
@@ 4 3 -106.904914217684365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7347 %
Double Excitation Contribution (+/-): 0.8359 % / 2.4294 %
||T1||/||T2|| : 5.4429
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 | 28 | | 0.581424 |
| 2 3 | 2 1 | 29 | | -0.334334 |
| 3 2 | 1 1 | 13 | | 0.581424 |
| 3 2 | 2 1 | 14 | | -0.334334 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.037165 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.037165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.196708
Printed all double excitations greater than 0.036140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6226 %
Double Excitation Contribution (+/-): 0.8703 % / 2.5072 %
||T1||/||T2|| : 5.3487
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 | 28 | | -0.589120 |
| 2 3 | 2 1 | 29 | | 0.328515 |
| 3 2 | 1 1 | 13 | | 0.589121 |
| 3 2 | 2 1 | 14 | | -0.328515 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.038104 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.038104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.196594
Printed all double excitations greater than 0.036756
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3932 %
Double Excitation Contribution (+/-): 1.0884 % / 2.5184 %
||T1||/||T2|| : 5.1696
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 | 28 | | 0.364075 |
| 2 3 | 2 1 | 29 | | 0.566984 |
| 3 2 | 1 1 | 13 | | 0.363878 |
| 3 2 | 2 1 | 14 | | 0.566664 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007853 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007921 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007925 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007857 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010706 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016524 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012714 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.035553 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010913 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.017344 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.023916 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.008098 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.013927 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.014383 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.012143 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.013317 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008738 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009915 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.009781 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011798 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.030737 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.014456 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.022211 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.022263 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.009016 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008507 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011128 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013243 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.010174 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.010891 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.019911 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.022033 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.020001 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.022627 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.012995 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.015052 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.014755 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.017975 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.019268 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019378 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.027201 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.031692 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009776 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.011820 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.014302 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.015436 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.018709 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.013482 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015037 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.024486 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.008354 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.010332 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.020000 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021359 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.013935 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.014390 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.012149 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.013324 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008743 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.009920 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009786 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011805 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015045 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.024499 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010711 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016533 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.010180 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.010897 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.019922 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.022045 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.020013 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.022639 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.013002 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.015061 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.020011 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021372 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.035573 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010919 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.017354 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.023930 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.008102 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012721 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.008359 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.010338 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.014763 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.017985 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.014463 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.022275 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008511 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013250 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013489 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.030754 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.019279 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019389 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.031710 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009782 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.014310 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.018720 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.022223 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.027217 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.009021 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.011827 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011134 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.015445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.196360
Printed all double excitations greater than 0.007597
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= 0.356721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273684 7.447332
2 0.276578 7.526078
3 0.356735 9.707256
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.904899776907527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7388 %
Double Excitation Contribution (+/-): 0.8347 % / 2.4265 %
||T1||/||T2|| : 5.4464
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 | 28 | | 0.581433 |
| 2 3 | 2 1 | 29 | | -0.334353 |
| 3 2 | 1 1 | 13 | | 0.581433 |
| 3 2 | 2 1 | 14 | | -0.334353 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.037139 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.037139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.196712
Printed all double excitations greater than 0.036118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6267 %
Double Excitation Contribution (+/-): 0.8691 % / 2.5042 %
||T1||/||T2|| : 5.3521
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 | 28 | | -0.589135 |
| 2 3 | 2 1 | 29 | | 0.328526 |
| 3 2 | 1 1 | 13 | | 0.589136 |
| 3 2 | 2 1 | 14 | | -0.328526 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.038079 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.038079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.196598
Printed all double excitations greater than 0.036733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3981 %
Double Excitation Contribution (+/-): 1.0866 % / 2.5153 %
||T1||/||T2|| : 5.1733
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 | 28 | | 0.364101 |
| 2 3 | 2 1 | 29 | | 0.566991 |
| 3 2 | 1 1 | 13 | | 0.363905 |
| 3 2 | 2 1 | 14 | | 0.566672 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007852 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007920 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007924 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007857 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010701 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016521 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012694 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.035532 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010906 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.017340 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.023914 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.008092 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.013910 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.014366 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.012133 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.013307 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008733 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009910 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.009779 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011796 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.030698 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.014439 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.022189 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.022243 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.009010 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008504 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011126 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013242 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.010161 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.010878 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.019889 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.022013 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.019987 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.022614 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.012988 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.015046 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.014752 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.017972 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.019246 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019358 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.027176 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.031667 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009769 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.011815 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.014298 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.015434 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.018707 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.013462 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015018 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.024467 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.008352 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.010332 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.019977 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021338 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.013918 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.014373 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.012140 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.013314 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008738 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.009916 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009784 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011803 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015026 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.024480 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010707 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016530 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.010167 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.010884 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.019901 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.022025 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.019998 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.022626 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.012996 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.015054 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.019988 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021351 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.035552 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010912 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.017350 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.023928 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.008096 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012701 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.008357 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.010338 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.014760 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.017982 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.014447 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.022255 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008509 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013249 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013470 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.030715 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.019257 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019369 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.031685 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009775 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.014306 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.018717 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.022201 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.027192 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.009015 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.011822 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011132 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.015443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.196365
Printed all double excitations greater than 0.007592
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= 0.276578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273814 7.450864
2 0.276747 7.530670
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= 0.276747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273816 7.450911
2 0.276749 7.530716
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.984886156144782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8655 %
Double Excitation Contribution (+/-): 0.7993 % / 2.3352 %
||T1||/||T2|| : 5.5591
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 | 28 | | 0.581806 |
| 2 3 | 2 1 | 29 | | -0.334484 |
| 3 2 | 1 1 | 13 | | 0.581806 |
| 3 2 | 2 1 | 14 | | -0.334484 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.036334 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.036334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.196841
Printed all double excitations greater than 0.035409
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 : 96.7555 %
Double Excitation Contribution (+/-): 0.8318 % / 2.4128 %
||T1||/||T2|| : 5.4609
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 | 28 | | -0.589553 |
| 2 3 | 2 1 | 29 | | 0.328652 |
| 3 2 | 1 1 | 13 | | 0.589553 |
| 3 2 | 2 1 | 14 | | -0.328652 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.037264 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.037264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.196729
Printed all double excitations greater than 0.036025
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273813 7.450838
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.987821632047243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8691 %
Double Excitation Contribution (+/-): 0.7983 % / 2.3326 %
||T1||/||T2|| : 5.5623
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 | 28 | | 0.581825 |
| 2 3 | 2 1 | 29 | | -0.334476 |
| 3 2 | 1 1 | 13 | | 0.581825 |
| 3 2 | 2 1 | 14 | | -0.334476 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.036300 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.036300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.196844
Printed all double excitations greater than 0.035389
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9731957180
Total MP2 energy: -107.2560695384
Total CC2 energy: -107.2610095729
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1958154 | 5.32841 | 42976.510 | 91.38 |
| ^1A1 | 2 | 0.2424950 | 6.59862 | 53221.490 | 91.74 |
| ^1A1 | 3 | 0.2465036 | 6.70770 | 54101.281 | 90.44 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1945299 | 5.29343 | 42694.372 | 96.67 |
| ^3A1 | 2 | 0.2388364 | 6.49907 | 52418.524 | 97.10 |
| ^3A1 | 3 | 0.2417497 | 6.57834 | 53057.925 | 96.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1797472 | 4.89117 | 39449.948 | 91.13 |
| ^1B1 | 2 | 0.2591085 | 7.05070 | 56867.752 | 91.57 |
| ^1B1 | 3 | 0.2635624 | 7.17190 | 57845.253 | 91.65 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1793518 | 4.88041 | 39363.163 | 96.72 |
| ^3B1 | 2 | 0.2582927 | 7.02850 | 56688.693 | 96.84 |
| ^3B1 | 3 | 0.2609711 | 7.10138 | 57276.528 | 96.90 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1797472 | 4.89117 | 39449.948 | 91.13 |
| ^1B2 | 2 | 0.2591085 | 7.05070 | 56867.752 | 91.57 |
| ^1B2 | 3 | 0.2635624 | 7.17190 | 57845.253 | 91.65 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1793518 | 4.88041 | 39363.163 | 96.72 |
| ^3B2 | 2 | 0.2582927 | 7.02850 | 56688.693 | 96.84 |
| ^3B2 | 3 | 0.2609711 | 7.10138 | 57276.528 | 96.90 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2424946 | 6.59861 | 53221.406 | 91.26 |
| ^1A2 | 2 | 0.2437987 | 6.63410 | 53507.629 | 91.56 |
| ^1A2 | 3 | 0.3181763 | 8.65802 | 69831.625 | 91.07 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2417515 | 6.57839 | 53058.326 | 96.96 |
| ^3A2 | 2 | 0.2435523 | 6.62740 | 53453.556 | 96.82 |
| ^3A2 | 3 | 0.3179508 | 8.65188 | 69782.125 | 96.59 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0651941821
2 ^1A1 -107.0185146196
3 ^1A1 -107.0145059977
1 ^3A1 -107.0664796967
2 ^3A1 -107.0221732004
3 ^3A1 -107.0192598762
1 ^1B1 -107.0812623842
2 ^1B1 -107.0019010294
3 ^1B1 -106.9974472031
1 ^3B1 -107.0816578035
2 ^3B1 -107.0027168812
3 ^3B1 -107.0000385048
1 ^1B2 -107.0812623842
2 ^1B2 -107.0019010294
3 ^1B2 -106.9974472031
1 ^3B2 -107.0816578035
2 ^3B2 -107.0027168812
3 ^3B2 -107.0000385048
1 ^1A2 -107.0185150043
2 ^1A2 -107.0172108761
3 ^1A2 -106.9428332756
1 ^3A2 -107.0192580504
2 ^3A2 -107.0174572478
3 ^3A2 -106.9430588152
Total SCF energy: -106.9731957180
Total RSTAR energy: -107.2610095729
Total CCSD energy: -107.2523834264
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2369981 | 6.44905 | 52015.062 | 95.17 |
| ^1A1 | 2 | 0.2776485 | 7.55520 | 60936.809 | 95.11 |
| ^1A1 | 3 | 0.2927753 | 7.96682 | 64256.745 | 94.95 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2330095 | 6.34051 | 51139.676 | 98.36 |
| ^3A1 | 2 | 0.2701268 | 7.35052 | 59285.975 | 98.51 |
| ^3A1 | 3 | 0.2749610 | 7.48207 | 60346.972 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2190719 | 5.96125 | 48080.719 | 94.99 |
| ^1B1 | 2 | 0.2958380 | 8.05016 | 64928.925 | 95.16 |
| ^1B1 | 3 | 0.3001466 | 8.16740 | 65874.554 | 95.15 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2167479 | 5.89801 | 47570.654 | 98.34 |
| ^3B1 | 2 | 0.2933643 | 7.98285 | 64386.027 | 98.41 |
| ^3B1 | 3 | 0.2960104 | 8.05485 | 64966.771 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2190719 | 5.96125 | 48080.719 | 94.99 |
| ^1B2 | 2 | 0.2958380 | 8.05016 | 64928.925 | 95.16 |
| ^1B2 | 3 | 0.3001466 | 8.16740 | 65874.554 | 95.15 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2167479 | 5.89801 | 47570.654 | 98.34 |
| ^3B2 | 2 | 0.2933643 | 7.98285 | 64386.027 | 98.41 |
| ^3B2 | 3 | 0.2960104 | 8.05485 | 64966.771 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2776482 | 7.55519 | 60936.739 | 94.93 |
| ^1A2 | 2 | 0.2788783 | 7.58866 | 61206.701 | 95.15 |
| ^1A2 | 3 | 0.3599097 | 9.79364 | 78991.051 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2749611 | 7.48207 | 60346.992 | 98.43 |
| ^3A2 | 2 | 0.2785065 | 7.57855 | 61125.109 | 98.36 |
| ^3A2 | 3 | 0.3591823 | 9.77385 | 78831.413 | 98.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0153853613
2 ^1A1 -106.9747348949
3 ^1A1 -106.9596081526
1 ^3A1 -107.0193739153
2 ^3A1 -106.9822566448
3 ^3A1 -106.9774223874
1 ^1B1 -107.0333115491
2 ^1B1 -106.9565454743
3 ^1B1 -106.9522368716
1 ^3B1 -107.0356355747
2 ^3B1 -106.9590190995
3 ^3B1 -106.9563730360
1 ^1B2 -107.0333115491
2 ^1B2 -106.9565454743
3 ^1B2 -106.9522368716
1 ^3B2 -107.0356355747
2 ^3B2 -106.9590190995
3 ^3B2 -106.9563730360
1 ^1A2 -106.9747352123
2 ^1A2 -106.9735051745
3 ^1A2 -106.8924737110
1 ^3A2 -106.9774222963
2 ^3A2 -106.9738769369
3 ^3A2 -106.8932010786
Total SCF energy: -106.9731957180
Total RSTAR energy: -107.2523834264
Total CC3 energy: -107.2616348995
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2321425 | 6.31692 | 50949.391 | 90.39 |
| ^1A1 | 2 | 0.2755716 | 7.49868 | 60480.970 | 91.14 |
| ^1A1 | 3 | 0.2862932 | 7.79043 | 62834.089 | 89.23 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2294914 | 6.24478 | 50367.548 | 96.36 |
| ^3A1 | 2 | 0.2698426 | 7.34279 | 59223.594 | 97.02 |
| ^3A1 | 3 | 0.2737978 | 7.45042 | 60091.670 | 96.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2152869 | 5.85826 | 47250.021 | 90.36 |
| ^1B1 | 2 | 0.2928624 | 7.96919 | 64275.868 | 90.82 |
| ^1B1 | 3 | 0.2984276 | 8.12063 | 65497.276 | 90.83 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2138617 | 5.81947 | 46937.214 | 96.49 |
| ^3B1 | 2 | 0.2912831 | 7.92622 | 63929.244 | 96.68 |
| ^3B1 | 3 | 0.2949076 | 8.02484 | 64724.730 | 96.69 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2152869 | 5.85826 | 47250.021 | 90.36 |
| ^1B2 | 2 | 0.2928624 | 7.96919 | 64275.868 | 90.82 |
| ^1B2 | 3 | 0.2984276 | 8.12063 | 65497.276 | 90.83 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2138617 | 5.81947 | 46937.214 | 96.49 |
| ^3B2 | 2 | 0.2912831 | 7.92622 | 63929.244 | 96.68 |
| ^3B2 | 3 | 0.2949076 | 8.02484 | 64724.730 | 96.69 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2755722 | 7.49870 | 60481.100 | 90.69 |
| ^1A2 | 2 | 0.2769063 | 7.53500 | 60773.905 | 90.88 |
| ^1A2 | 3 | 0.3571975 | 9.71984 | 78395.793 | 90.43 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2738133 | 7.45084 | 60095.065 | 96.87 |
| ^3A2 | 2 | 0.2767487 | 7.53072 | 60739.328 | 96.76 |
| ^3A2 | 3 | 0.3567351 | 9.70726 | 78294.309 | 96.40 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0294923904
2 ^1A1 -106.9860633228
3 ^1A1 -106.9753417235
1 ^3A1 -107.0321434643
2 ^3A1 -106.9917923478
3 ^3A1 -106.9878371011
1 ^1B1 -107.0463479605
2 ^1B1 -106.9687724942
3 ^1B1 -106.9632073487
1 ^3B1 -107.0477732131
2 ^3B1 -106.9703518295
3 ^3B1 -106.9667273288
1 ^1B2 -107.0463479605
2 ^1B2 -106.9687724942
3 ^1B2 -106.9632073487
1 ^3B2 -107.0477732131
2 ^3B2 -106.9703518295
3 ^3B2 -106.9667273288
1 ^1A2 -106.9860627307
2 ^1A2 -106.9847286117
3 ^1A2 -106.9044373820
1 ^3A2 -106.9878216320
2 ^3A2 -106.9848861561
3 ^3A2 -106.9048997769
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 6291.639 765.147
Date and time (Linux) : Wed Oct 9 17:28:02 2019
Host name : nazare072.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 44 minutes 53 seconds
Total wall time used in DALTON: 12 minutes 45 seconds
Date and time (Linux) : Wed Oct 9 17:28:02 2019
Host name : nazare072.cluster
Reference in New Issue View Git Blame Copy Permalink