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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:24:51 2019
Host name : nazare020.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/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
1 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=1.0 Atoms=1
H 0.00000000 0.0000000000 1.200
*******************************************************************
*********** 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: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/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
----------------------------
3 : 0.00000000 0.00000000 -0.15072478 Isotope 1
1 : 0.00000000 0.00000000 1.04927522 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
H 1.007825
Total mass: 8.023830 amu
Natural abundance: 92.486 %
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]
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 4.0000 65 50
----------------------------------------------------------------------
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 -0.1507247786
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0492752214
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.355351 0.000000 1.000000 0.000000
IC 0.355351 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1422194.98 MHz ( 47.439318 cm-1)
@ Nuclear repulsion energy : 2.500000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 24 11 11 4
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 H s 36
18 H s 37
19 H s 38
20 H pz 41
21 H pz 44
22 H dxx 45
23 H dyy 48
24 H dzz 50
Symmetry B1 ( 2)
25 Li px 5
26 Li px 8
27 Li px 11
28 Li dxz 16
29 Li dxz 22
30 Li fxxx 26
31 Li fxyy 29
32 Li fxzz 31
33 H px 39
34 H px 42
35 H dxz 47
Symmetry B2 ( 3)
36 Li py 6
37 Li py 9
38 Li py 12
39 Li dyz 18
40 Li dyz 24
41 Li fxxy 27
42 Li fyyy 32
43 Li fyzz 34
44 H py 40
45 H py 43
46 H dyz 49
Symmetry A2 ( 4)
47 Li dxy 15
48 Li dxy 21
49 Li fxyz 30
50 H dxy 46
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 0.59710089 1.51767897 5.06243213
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
HERMIT - Megabytes written: 2.185
Time used in TWOINT is 0.31 seconds
Total CPU time used in HERMIT: 0.33 seconds
Total wall time used in HERMIT: 0.07 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: 4 1 1 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
-2.600267 -0.480772 -0.151549 -0.071412
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:24:51 2019
Host name : nazare020.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 4
@ 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 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 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 4 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 0.10 seconds
WALL time used in FORMSUP is 0.01 seconds
@ 1 -7.42516380405 1.50D+00 -7.43D+00 2 0 0 0
Virial theorem: -V/T = 1.804933
@ MULPOP Li 0.38; H -0.38;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.50551955026 2.78D-01 -8.04D-02 2 0 0 0
Virial theorem: -V/T = 1.859095
@ MULPOP Li -0.31; H 0.31;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.51476181631 7.63D-02 -9.24D-03 2 0 0 0
Virial theorem: -V/T = 1.864899
@ MULPOP Li -0.42; H 0.42;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.51711153427 3.52D-02 -2.35D-03 2 0 0 0
Virial theorem: -V/T = 1.866334
@ MULPOP Li -0.39; H 0.39;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.51802250779 8.96D-03 -9.11D-04 2 0 0 0
Virial theorem: -V/T = 1.866859
@ MULPOP Li -0.36; H 0.36;
-----------------------------------------------------------------------------
@ 6 -7.51810342447 2.01D-03 -8.09D-05 2 0 0 0
Virial theorem: -V/T = 1.866889
@ MULPOP Li -0.35; H 0.35;
-----------------------------------------------------------------------------
@ 7 -7.51810748301 2.22D-04 -4.06D-06 2 0 0 0
Virial theorem: -V/T = 1.866916
@ MULPOP Li -0.36; H 0.36;
-----------------------------------------------------------------------------
@ 8 -7.51810750270 3.42D-05 -1.97D-08 2 0 0 0
Virial theorem: -V/T = 1.866913
@ MULPOP Li -0.36; H 0.36;
-----------------------------------------------------------------------------
@ 9 -7.51810750296 3.55D-06 -2.60D-10 2 0 0 0
Virial theorem: -V/T = 1.866914
@ MULPOP Li -0.36; H 0.36;
-----------------------------------------------------------------------------
@ 10 -7.51810750297 7.97D-07 -5.05D-12 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -7.518107502968 7.97D-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 : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.61330669 -0.29070870 0.00258863 0.06195792 0.10178464
0.21187168 0.23467546 0.23521534 0.36805221 0.56888268
0.64844960 0.72705786 0.74463125 0.78404751 1.07239936
1.26807048 1.91752799 2.17153078 2.22028628 3.63999163
4.55937179 4.83293592
2 B1 0.03612293 0.12226715 0.23353323 0.36157044 0.70155025
0.75335388 0.76463574 0.91550248 1.79522582 3.63313416
4.59753903
3 B2 0.03612293 0.12226715 0.23353323 0.36157044 0.70155025
0.75335388 0.76463574 0.91550248 1.79522582 3.63313416
4.59753903
4 A2 0.23467546 0.72705786 0.78404751 3.63999163
E(LUMO) : 0.00258863 au (symmetry 1)
- E(HOMO) : -0.29070870 au (symmetry 1)
------------------------------------------
gap : 0.29329733 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.203 0.026
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.518107502968
@ Nuclear repulsion: 2.500000000000
@ Electronic energy: -10.018107502968
@ Final gradient norm: 0.000000796841
Date and time (Linux) : Wed Oct 9 17:24:51 2019
Host name : nazare020.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 1.0437 0.0900 -0.0881 0.0582 -0.3037 -0.0362 -0.0000
2 Li :s 0.3198 2.1070 -0.3332 0.4183 -2.3545 -0.2319 -0.0000
3 Li :s -0.1095 -0.4958 0.5646 4.1579 0.5011 -2.1593 -0.0000
4 Li :s -0.1629 -0.9896 1.3496 -1.0601 3.8812 -0.3073 0.0000
5 Li :pz 0.0365 1.6601 -0.2478 0.8349 2.3492 -0.1824 0.0000
6 Li :pz -0.0175 -0.7097 0.1010 1.4320 -0.6933 0.2266 -0.0000
7 Li :pz -0.0142 -0.6457 -0.4201 -1.8332 -1.2272 -0.2447 -0.0000
8 Li :dxx -0.0089 -0.0280 0.0029 0.1359 -0.1692 -0.3233 0.1242
9 Li :dyy -0.0089 -0.0280 0.0029 0.1359 -0.1692 -0.3233 -0.1242
10 Li :dzz -0.0077 0.0067 0.0008 0.1176 -0.0846 -0.0501 -0.0000
11 Li :dxx -0.0080 -0.0388 -0.1301 -0.2040 -0.4234 0.5039 -0.5833
12 Li :dyy -0.0080 -0.0388 -0.1301 -0.2040 -0.4234 0.5039 0.5833
13 Li :dzz -0.0079 -0.0332 -0.0468 0.1874 -0.6181 -0.6911 -0.0000
14 Li :fxxz 0.0003 -0.0105 0.0063 0.0850 -0.0696 -0.2022 0.0262
15 Li :fyyz 0.0003 -0.0105 0.0063 0.0850 -0.0696 -0.2022 -0.0262
16 Li :fzzz -0.0008 -0.0054 0.0066 0.1085 -0.0755 -0.1721 -0.0000
17 H :s 0.2679 0.9479 -0.1977 0.0710 0.0966 -0.3653 0.0000
18 H :s -0.1430 -0.2517 -0.0338 0.7014 -1.0649 -0.7061 -0.0000
19 H :s -0.1107 -0.3836 -0.4497 -5.0225 0.8346 4.4463 0.0000
20 H :pz -0.0213 -0.0105 0.0103 0.0027 0.0183 0.0075 -0.0000
21 H :pz 0.0101 -0.0199 0.0365 -0.1384 0.2636 0.1329 0.0000
22 H :dxx -0.0033 0.0050 0.0021 -0.0128 0.0135 -0.0120 -0.0066
23 H :dyy -0.0033 0.0050 0.0021 -0.0128 0.0135 -0.0120 0.0066
24 H :dzz 0.0028 0.0099 -0.0059 -0.0089 -0.0127 -0.0175 0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0119 -0.6838 -0.0398 0.1625 -0.0000
2 Li :s 0.2541 -2.6909 -0.6372 0.9473 -0.0000
3 Li :s -14.5824 3.3679 -25.3186 -4.8735 0.0000
4 Li :s 0.4450 3.8709 0.5854 -0.2680 0.0000
5 Li :pz 0.3943 3.7615 -4.2120 -4.2550 0.0000
6 Li :pz -4.9319 -1.9062 -2.8591 0.7542 -0.0000
7 Li :pz 1.0156 -1.5275 2.3297 2.0049 -0.0000
8 Li :dxx -0.4700 -0.4249 -1.1444 0.6477 0.6350
9 Li :dyy -0.4700 -0.4249 -1.1444 0.6477 -0.6350
10 Li :dzz -0.3627 -0.1298 -0.7056 -0.4024 -0.0000
11 Li :dxx 0.7650 -1.0497 1.3840 -0.0270 -0.4078
12 Li :dyy 0.7650 -1.0497 1.3840 -0.0270 0.4078
13 Li :dzz -0.6076 -1.3490 -0.6067 0.5064 -0.0000
14 Li :fxxz -0.3145 -0.2135 -0.7960 0.1940 -0.2479
15 Li :fyyz -0.3145 -0.2135 -0.7960 0.1940 0.2479
16 Li :fzzz -0.3613 -0.2275 -0.8427 0.2306 -0.0000
17 H :s 0.9486 0.3711 0.5632 -0.0912 0.0000
18 H :s -2.5314 -2.7610 -5.0103 0.2961 -0.0000
19 H :s 16.5936 2.6132 32.1584 2.6976 0.0000
20 H :pz -0.0331 0.0522 -0.0396 -0.0201 0.0000
21 H :pz 0.3587 0.6412 0.7897 -0.2297 0.0000
22 H :dxx 0.0408 0.0403 0.0640 0.0523 0.0001
23 H :dyy 0.0408 0.0403 0.0640 0.0523 -0.0001
24 H :dzz 0.0422 -0.0272 0.0641 0.0744 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.4614 -0.6529 0.6702 -3.3553 3.1409 -2.3087 -0.0000
2 Li :px -0.5195 -1.3823 -0.4488 3.9302 -1.6381 1.1320 -0.0000
3 Li :px 0.9508 1.3869 -0.2167 0.5145 -1.2059 0.9063 0.0000
4 Li :dxz 0.0315 -0.0494 0.4529 0.1393 1.7821 -0.3048 -0.0000
5 Li :dxz -0.1003 0.2008 -1.2166 0.0284 -0.9955 0.0216 0.0000
6 Li :fxxx 0.0140 0.0611 -0.0437 -0.1931 -0.0771 0.2257 -0.2041
7 Li :fxyy 0.0140 0.0611 -0.0437 -0.1931 -0.0771 0.2257 0.6124
8 Li :fxzz 0.0183 0.0480 0.0607 -0.1845 -0.0177 -0.6322 0.0000
9 H :px 0.0041 -0.0086 0.0095 -0.0081 0.0597 -0.0372 -0.0000
10 H :px -0.0113 0.0335 -0.2889 -0.1004 -0.5657 0.4821 -0.0000
11 H :dxz -0.0002 -0.0012 0.0160 0.0063 0.0237 -0.0022 0.0000
Orbital 8 9 10
1 Li :px -5.4097 15.1618 3.6963
2 Li :px 1.2884 -7.9304 -1.4521
3 Li :px 2.5172 -5.8134 -1.5545
4 Li :dxz 0.1812 2.0420 -0.0197
5 Li :dxz -0.0733 -0.6177 -0.0411
6 Li :fxxx 0.4244 -0.3461 -0.1679
7 Li :fxyy 0.4244 -0.3461 -0.1679
8 Li :fxzz 0.4793 0.1049 -0.2761
9 H :px 0.0089 0.0617 -0.6457
10 H :px -0.0836 -3.4184 0.1743
11 H :dxz -0.0241 0.1423 1.0176
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.4614 -0.6529 0.6702 -3.3553 3.1409 -2.3087 -0.0000
2 Li :py -0.5195 -1.3823 -0.4488 3.9302 -1.6381 1.1320 -0.0000
3 Li :py 0.9508 1.3869 -0.2167 0.5145 -1.2059 0.9063 0.0000
4 Li :dyz 0.0315 -0.0494 0.4529 0.1393 1.7821 -0.3048 -0.0000
5 Li :dyz -0.1003 0.2008 -1.2166 0.0284 -0.9955 0.0216 0.0000
6 Li :fxxy 0.0140 0.0611 -0.0437 -0.1931 -0.0771 0.2257 0.6124
7 Li :fyyy 0.0140 0.0611 -0.0437 -0.1931 -0.0771 0.2257 -0.2041
8 Li :fyzz 0.0183 0.0480 0.0607 -0.1845 -0.0177 -0.6322 0.0000
9 H :py 0.0041 -0.0086 0.0095 -0.0081 0.0597 -0.0372 -0.0000
10 H :py -0.0113 0.0335 -0.2889 -0.1004 -0.5657 0.4821 -0.0000
11 H :dyz -0.0002 -0.0012 0.0160 0.0063 0.0237 -0.0022 0.0000
Orbital 8 9 10
1 Li :py -5.4097 15.1618 3.6963
2 Li :py 1.2884 -7.9304 -1.4521
3 Li :py 2.5172 -5.8134 -1.5545
4 Li :dyz 0.1812 2.0420 -0.0197
5 Li :dyz -0.0733 -0.6177 -0.0411
6 Li :fxxy 0.4244 -0.3461 -0.1679
7 Li :fyyy 0.4244 -0.3461 -0.1679
8 Li :fyzz 0.4793 0.1049 -0.2761
9 H :py 0.0089 0.0617 -0.6457
10 H :py -0.0836 -3.4184 0.1743
11 H :dyz -0.0241 0.1423 1.0176
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2483 -1.2701 -0.7244 -0.4016
2 Li :dxy 1.1666 0.8155 0.4055 0.1950
3 Li :fxyz -0.0524 0.4957 -0.8733 -0.1981
4 H :dxy 0.0131 -0.0001 0.0316 1.0681
Total CPU time used in SIRIUS : 0.27 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:24:51 2019
Host name : nazare020.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 -2.6133
In total frozen-core per symmetry-class: 1 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 : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster MP2 energy : -7.5473724859663669
Iter. 1: Coupled cluster CC2 energy : -7.5473707154750951
Iter. 2: Coupled cluster CC2 energy : -7.5474390969089935
Iter. 3: Coupled cluster CC2 energy : -7.5474430055598081
Iter. 4: Coupled cluster CC2 energy : -7.5474418053728778
Iter. 5: Coupled cluster CC2 energy : -7.5474428105241618
Iter. 6: Coupled cluster CC2 energy : -7.5474427952928123
Iter. 7: Coupled cluster CC2 energy : -7.5474427701213349
Iter. 8: Coupled cluster CC2 energy : -7.5474427704602380
CC2 energy converged to within 0.10D-07 is -7.547442770460
Final 2-norm of the CC vector function: 3.72666195D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.5181075030
Total MP2 energy: -7.5473724860
Total CC2 energy: -7.5474427705
+--------------------------------------------+
! 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: 417
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1015700998 2.7638630094
2 0.2214835066 6.0268727956
3 0.2304038417 6.2696074608
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.445872670678901
@@ 1 2 -7.325959263812632
@@ 1 3 -7.317038928727542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9763 %
Double Excitation Contribution : 3.0237 %
||T1||/||T2|| : 5.6632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.863190 |
| 1 1 | 2 1 | 2 | | -0.229394 |
| 1 1 | 3 1 | 3 | | -0.377582 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.069520 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082630 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.065724 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.054424 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.037318 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.047595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196953
Printed all double excitations greater than 0.034778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7988 %
Double Excitation Contribution : 4.2012 %
||T1||/||T2|| : 4.7752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.926850 |
| 1 1 | 3 1 | 3 | | -0.201569 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.056832 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.099868 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.050431 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.062214 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.100965 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.050413 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.051063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.195754
Printed all double excitations greater than 0.040994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4532 %
Double Excitation Contribution : 4.5468 %
||T1||/||T2|| : 4.5819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.425138 |
| 1 1 | 3 1 | 3 | | 0.847826 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.057468 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.051463 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.091154 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.046911 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081292 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.064751 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.071819 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.053706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195400
Printed all double excitations greater than 0.042646
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0779804619 2.1219563090
2 0.1952790777 5.3138140120
3 0.2303243224 6.2674436300
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.469462308585210
@@ 1 2 -7.352163692740134
@@ 1 3 -7.317118448048385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5957 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4043 %
||T1||/||T2|| : 15.6962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.819711 |
| 1 1 | 2 1 | 2 | | -0.361422 |
| 1 1 | 3 1 | 3 | | -0.308671 |
| 1 1 | 6 1 | 6 | | -0.205644 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.021019 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.013533 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.025696 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.024263 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.017171 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.024480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.199595
Printed all double excitations greater than 0.012716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2110 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7890 %
||T1||/||T2|| : 11.2136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.312329 |
| 1 1 | 2 1 | 2 | | 0.766281 |
| 1 1 | 3 1 | 3 | | -0.374776 |
| 1 1 | 6 1 | 6 | | 0.346451 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.051106 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.018259 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.019185 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.022653 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.022631 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.028172 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.019257 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.023205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199209
Printed all double excitations greater than 0.017765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9384 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0616 %
||T1||/||T2|| : 9.6540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.453820 |
| 1 1 | 3 1 | 3 | | 0.835445 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041991 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.028773 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.025085 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.030870 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.041257 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.032388 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.034417 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.021588 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.025340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020607
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1524532184 4.1484631008
2 0.2404341336 6.5425455873
3 0.3240498264 8.8178443281
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.394989552029763
@@ 2 2 -7.307008636835215
@@ 2 3 -7.223392944104853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5684 %
Double Excitation Contribution : 4.4316 %
||T1||/||T2|| : 4.6439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.777384 |
| 2 1 | 2 1 | 2 | | -0.566240 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080680 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080246 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.069229 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.067266 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.051131 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.053351 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044522 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.051589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195518
Printed all double excitations greater than 0.042103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3652 %
Double Excitation Contribution : 4.6348 %
||T1||/||T2|| : 4.5361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.582286 |
| 2 1 | 2 1 | 2 | | 0.746643 |
| 2 1 | 4 1 | 4 | | 0.231532 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068381 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081080 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.047323 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.068881 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.064443 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.064835 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.060753 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.059597 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.051395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.195310
Printed all double excitations greater than 0.043057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7778 %
Double Excitation Contribution : 4.2222 %
||T1||/||T2|| : 4.7628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.968428 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.069617 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.087442 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.066100 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.097579 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.054642 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.060320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195732
Printed all double excitations greater than 0.041096
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1195729711 3.2537460580
2 0.2300498545 6.2599749781
3 0.3070418317 8.3550332512
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.427869799349103
@@ 2 2 -7.317392915963900
@@ 2 3 -7.240400938749112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5635 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4365 %
||T1||/||T2|| : 15.1028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.652783 |
| 2 1 | 2 1 | 2 | | 0.658376 |
| 2 1 | 3 1 | 3 | | 0.252237 |
| 2 1 | 4 1 | 4 | | 0.247141 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.020142 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024249 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.018908 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.023699 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.014545 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.017350 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.015368 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.013512 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.015377 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.013812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199563
Printed all double excitations greater than 0.013214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8526 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1474 %
||T1||/||T2|| : 9.2818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.743283 |
| 2 1 | 2 1 | 2 | | 0.582930 |
| 2 1 | 4 1 | 4 | | 0.250789 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040211 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045070 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.033668 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.042691 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.023667 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.026599 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.024188 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.026882 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.022038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1956 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8044 %
||T1||/||T2|| : 11.1048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.323392 |
| 2 1 | 3 1 | 3 | | 0.929964 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.019216 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.019036 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.036982 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036771 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.030343 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.031906 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 51 | -0.020285 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.025926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.017938
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1524532184 4.1484631008
2 0.2404341336 6.5425455873
3 0.3240498264 8.8178443281
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.394989552029760
@@ 3 2 -7.307008636835216
@@ 3 3 -7.223392944104853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5684 %
Double Excitation Contribution : 4.4316 %
||T1||/||T2|| : 4.6439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.777384 |
| 3 1 | 2 1 | 2 | | -0.566240 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080680 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080246 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.069229 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.067266 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.051131 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.053351 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044522 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.051589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195518
Printed all double excitations greater than 0.042103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3652 %
Double Excitation Contribution : 4.6348 %
||T1||/||T2|| : 4.5361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.582286 |
| 3 1 | 2 1 | 2 | | 0.746643 |
| 3 1 | 4 1 | 4 | | 0.231532 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068381 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081080 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.047323 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.068881 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.064443 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.064835 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.060753 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.059597 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.051395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.195310
Printed all double excitations greater than 0.043057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7778 %
Double Excitation Contribution : 4.2222 %
||T1||/||T2|| : 4.7628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.968428 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.069617 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.087442 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.066100 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.097579 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.054642 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.060320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195732
Printed all double excitations greater than 0.041096
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1195729711 3.2537460580
2 0.2300498545 6.2599749781
3 0.3070418317 8.3550332512
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.427869799349099
@@ 3 2 -7.317392915963900
@@ 3 3 -7.240400938749112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5635 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4365 %
||T1||/||T2|| : 15.1028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.652783 |
| 3 1 | 2 1 | 2 | | 0.658376 |
| 3 1 | 3 1 | 3 | | 0.252237 |
| 3 1 | 4 1 | 4 | | 0.247141 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.020142 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024249 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.018908 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.023699 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.014545 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.017350 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.015368 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.013512 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.015377 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.013812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199563
Printed all double excitations greater than 0.013214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8526 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1474 %
||T1||/||T2|| : 9.2818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.743283 |
| 3 1 | 2 1 | 2 | | 0.582930 |
| 3 1 | 4 1 | 4 | | 0.250789 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040211 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045070 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.033668 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.042691 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.023667 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.026599 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.024188 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.026882 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.022038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1956 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8044 %
||T1||/||T2|| : 11.1048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.323392 |
| 3 1 | 3 1 | 3 | | 0.929964 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.019216 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.019036 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.036982 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036771 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.030343 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.031906 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 51 | -0.020285 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.025926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.017938
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3165069578 8.6125924337
2 0.6539827334 17.7957754243
3 0.7299339170 19.8625122635
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.230935812664050
@@ 4 2 -6.893460037093212
@@ 4 3 -6.817508853456204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0931 %
Double Excitation Contribution : 4.9069 %
||T1||/||T2|| : 4.4022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.971308 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.089499 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.092052 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.085460 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.081381 |
| 4 1 1 1 | 3 2 1 1 | 3 2 | 128 | 0.052324 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.061115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.195031
Printed all double excitations greater than 0.044303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0941 %
Double Excitation Contribution : 99.9059 %
||T1||/||T2|| : 0.0307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.030012 |
| 4 1 | 3 1 | 3 | | 0.006311 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.006134
Printed all double excitations greater than 0.199906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.2873 %
Double Excitation Contribution : 44.7127 %
||T1||/||T2|| : 1.1120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.625435 |
| 4 1 | 3 1 | 3 | | -0.391829 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.440247 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.440253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.148711
Printed all double excitations greater than 0.133735
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no.214
Start vector guessed from diagonal
... selected element no.225
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3169154457 8.6237079555
2 0.6536632662 17.7870822797
3 0.7341056067 19.9760297158
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.230527324742354
@@ 4 2 -6.893779504290285
@@ 4 3 -6.813337163716227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1966 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8034 %
||T1||/||T2|| : 11.1119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.990641 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.036785 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.040923 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.033607 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.039278 |
| 4 1 1 1 | 3 2 1 1 | 3 2 | (-) 128 | -0.022046 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.030218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199195
Printed all double excitations greater than 0.017926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2219 %
Double Excitation Contribution (+/-): 0.0000 % / 8.7781 %
||T1||/||T2|| : 3.2237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.754309 |
| 4 1 | 3 1 | 3 | | -0.580764 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.200950 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.200951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.191020
Printed all double excitations greater than 0.059256
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -7.5474427704602380
Iter. 1: Coupled cluster CCSD energy : -7.5537948811709175
Iter. 2: Coupled cluster CCSD energy : -7.5576459614938614
Iter. 3: Coupled cluster CCSD energy : -7.5578022264468032
Iter. 4: Coupled cluster CCSD energy : -7.5579245902729140
Iter. 5: Coupled cluster CCSD energy : -7.5579462689246606
Iter. 6: Coupled cluster CCSD energy : -7.5579534637615469
Iter. 7: Coupled cluster CCSD energy : -7.5579617492287117
Iter. 8: Coupled cluster CCSD energy : -7.5579629350684447
Iter. 9: Coupled cluster CCSD energy : -7.5579625774464700
Iter. 10: Coupled cluster CCSD energy : -7.5579624145213806
Iter. 11: Coupled cluster CCSD energy : -7.5579623425661797
Iter. 12: Coupled cluster CCSD energy : -7.5579623885207443
Iter. 13: Coupled cluster CCSD energy : -7.5579624050975385
Iter. 14: Coupled cluster CCSD energy : -7.5579624081453964
CCSD energy converged to within 0.10D-07 is -7.557962408145
Final 2-norm of the CC vector function: 2.32872085D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.5181075030
Total RSTAR energy: -7.5474427705
Total CCSD energy: -7.5579624081
+--------------------------------------------+
! 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: 417
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 0.0938924754 2.5549442215
2 0.2125105230 5.7827054904
3 0.2247623973 6.1160959499
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.464069932782730
@@ 1 2 -7.345451885129731
@@ 1 3 -7.333200010806750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1982 %
Double Excitation Contribution : 9.8018 %
||T1||/||T2|| : 3.0335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.833099 |
| 1 1 | 2 1 | 2 | | -0.227869 |
| 1 1 | 3 1 | 3 | | -0.358679 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116285 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.145502 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.117862 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.119037 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.101118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.189945
Printed all double excitations greater than 0.062616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0705 %
Double Excitation Contribution : 10.9295 %
||T1||/||T2|| : 2.8547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.868459 |
| 1 1 | 3 1 | 3 | | -0.303716 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.113217 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.135649 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.104747 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.173502 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.106517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.188754
Printed all double excitations greater than 0.066120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1959 %
Double Excitation Contribution : 9.8041 %
||T1||/||T2|| : 3.0331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.424277 |
| 1 1 | 2 1 | 2 | | 0.209796 |
| 1 1 | 3 1 | 3 | | 0.793543 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074074 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.107713 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.079750 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.113526 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.098511 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.116531 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.098434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.189943
Printed all double excitations greater than 0.062623
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
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 0.0784217098 2.1339632769
2 0.1911478639 5.2013979663
3 0.2240137604 6.0957245023
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.479540698302777
@@ 1 2 -7.366814544216789
@@ 1 3 -7.333948647753352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8743 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1257 %
||T1||/||T2|| : 9.3720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.828445 |
| 1 1 | 2 1 | 2 | | -0.341240 |
| 1 1 | 3 1 | 3 | | -0.318755 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034048 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038570 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.045631 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025785 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.043554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7150 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2850 %
||T1||/||T2|| : 6.5394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.255491 |
| 1 1 | 2 1 | 2 | | 0.785393 |
| 1 1 | 3 1 | 3 | | -0.368393 |
| 1 1 | 6 1 | 6 | | 0.343405 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.080042 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.046197 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.033357 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.039810 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.042247 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045284 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.034047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197702
Printed all double excitations greater than 0.030233
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2029 %
Double Excitation Contribution (+/-): 0.0000 % / 2.7971 %
||T1||/||T2|| : 5.8950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.452984 |
| 1 1 | 2 1 | 2 | | 0.200199 |
| 1 1 | 3 1 | 3 | | 0.822349 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052576 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062600 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.037144 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.050220 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035929 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.059188 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.050908 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.061558 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.049899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197183
Printed all double excitations greater than 0.033449
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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 0.1428202543 3.8863368125
2 0.2339634096 6.3664682290
3 0.3130068307 8.5173491299
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.415142153854489
@@ 2 2 -7.323998998571543
@@ 2 3 -7.244955577469382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2133 %
Double Excitation Contribution : 11.7867 %
||T1||/||T2|| : 2.7357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.739452 |
| 2 1 | 2 1 | 2 | | -0.551884 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.122332 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.116752 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.100414 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.119507 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.097615 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.098463 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.086802 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080937 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.079396 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.187844
Printed all double excitations greater than 0.068664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1544 %
Double Excitation Contribution : 10.8456 %
||T1||/||T2|| : 2.8671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.576292 |
| 2 1 | 2 1 | 2 | | 0.712612 |
| 2 1 | 4 1 | 4 | | 0.219169 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087387 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.095173 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.070625 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.106793 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.076066 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.112633 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.101554 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.095110 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.104479 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.092145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.188843
Printed all double excitations greater than 0.065865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2078 %
Double Excitation Contribution : 11.7922 %
||T1||/||T2|| : 2.7350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.924254 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.138488 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.148809 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.115950 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.170938 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.122507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.187838
Printed all double excitations greater than 0.068679
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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 0.1173963712 3.1945177610
2 0.2245292756 6.1097523845
3 0.2992698724 8.1435474794
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.440566036965382
@@ 2 2 -7.333433132553608
@@ 2 3 -7.258692535779826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2653 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7347 %
||T1||/||T2|| : 7.5264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.663943 |
| 2 1 | 2 1 | 2 | | 0.647421 |
| 2 1 | 3 1 | 3 | | 0.242529 |
| 2 1 | 4 1 | 4 | | 0.232495 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043061 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044139 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035829 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046835 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036865 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035292 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.036382 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029452 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036489 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198258
Printed all double excitations greater than 0.026342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2391 %
Double Excitation Contribution (+/-): 0.0000 % / 2.7609 %
||T1||/||T2|| : 5.9346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.715357 |
| 2 1 | 2 1 | 2 | | 0.602961 |
| 2 1 | 4 1 | 4 | | 0.255135 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.059614 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059490 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.049592 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.067224 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.052056 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.039367 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040538 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197220
Printed all double excitations greater than 0.033232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3127 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6873 %
||T1||/||T2|| : 6.0177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.298621 |
| 2 1 | 3 1 | 3 | | 0.928393 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.073838 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.066386 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.054075 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.066547 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197294
Printed all double excitations greater than 0.032786
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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 0.1428202543 3.8863368125
2 0.2339634096 6.3664682290
3 0.3130068307 8.5173491299
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.415142153854490
@@ 3 2 -7.323998998571540
@@ 3 3 -7.244955577469385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2133 %
Double Excitation Contribution : 11.7867 %
||T1||/||T2|| : 2.7357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.739452 |
| 3 1 | 2 1 | 2 | | -0.551884 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.122332 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.116752 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.100414 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.119507 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.097615 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.098463 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.086802 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080937 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.079396 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.187844
Printed all double excitations greater than 0.068664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1544 %
Double Excitation Contribution : 10.8456 %
||T1||/||T2|| : 2.8671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.576292 |
| 3 1 | 2 1 | 2 | | 0.712612 |
| 3 1 | 4 1 | 4 | | 0.219169 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087387 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.095173 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.070625 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.106793 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.076066 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.112633 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.101554 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.095110 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.104479 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.092145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.188843
Printed all double excitations greater than 0.065865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2078 %
Double Excitation Contribution : 11.7922 %
||T1||/||T2|| : 2.7350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.924254 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.138488 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.148809 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.115950 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.170938 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.122507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.187838
Printed all double excitations greater than 0.068679
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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 0.1173963712 3.1945177610
2 0.2245292756 6.1097523845
3 0.2992698724 8.1435474794
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.440566036965382
@@ 3 2 -7.333433132553607
@@ 3 3 -7.258692535779829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2653 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7347 %
||T1||/||T2|| : 7.5264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.663943 |
| 3 1 | 2 1 | 2 | | 0.647421 |
| 3 1 | 3 1 | 3 | | 0.242529 |
| 3 1 | 4 1 | 4 | | 0.232495 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043061 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044139 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035829 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046835 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036865 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035292 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.036382 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029452 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036489 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198258
Printed all double excitations greater than 0.026342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2391 %
Double Excitation Contribution (+/-): 0.0000 % / 2.7609 %
||T1||/||T2|| : 5.9346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.715357 |
| 3 1 | 2 1 | 2 | | 0.602961 |
| 3 1 | 4 1 | 4 | | 0.255135 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.059614 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059490 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.049592 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.067224 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.052056 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.039367 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040538 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197220
Printed all double excitations greater than 0.033232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3127 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6873 %
||T1||/||T2|| : 6.0177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.298621 |
| 3 1 | 3 1 | 3 | | 0.928393 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.073838 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.066386 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.054075 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.066547 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197294
Printed all double excitations greater than 0.032786
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
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 0.3060448716 8.3279045860
2 0.4502213701 12.2511466808
3 0.5868883521 15.9700444386
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.251917536566067
@@ 4 2 -7.107741038065295
@@ 4 3 -6.971074056000809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3387 %
Double Excitation Contribution : 12.6613 %
||T1||/||T2|| : 2.6264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.929715 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.072057 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.137952 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.138415 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.115574 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.146945 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.116182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.186910
Printed all double excitations greater than 0.071165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6987 %
Double Excitation Contribution : 97.3013 %
||T1||/||T2|| : 0.1665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.112405 |
| 4 1 | 2 1 | 2 | | 0.063997 |
| 4 1 | 3 1 | 3 | | 0.100843 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.280107 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.363108 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | -0.199101 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.363109 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.423566 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.211923 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.211923 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 34 | -0.199101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8471
Printed all single excitations greater than 0.032856
Printed all double excitations greater than 0.197283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9608 %
Double Excitation Contribution : 98.0392 %
||T1||/||T2|| : 0.1414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.031309 |
| 4 1 | 2 1 | 2 | | 0.086748 |
| 4 1 | 3 1 | 3 | | 0.105152 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.465956 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.239176 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.239164 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.470086 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.258915 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.258915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8403
Printed all single excitations greater than 0.028006
Printed all double excitations greater than 0.198029
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
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 0.3074141327 8.3651640770
2 0.4382010621 11.9240574623
3 0.5692037281 15.4888213380
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.250548275425565
@@ 4 2 -7.119761346035507
@@ 4 3 -6.988758680085310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1823 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8177 %
||T1||/||T2|| : 5.8728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.980802 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.073640 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.073244 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.060699 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.077757 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197162
Printed all double excitations greater than 0.033572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.279359 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.368459 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.202860 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.368459 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.445809 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.228435 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.211977 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.228435 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.202860 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.211977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9082
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3983 %
Double Excitation Contribution (+/-): 0.0000 % / 99.6017 %
||T1||/||T2|| : 0.0632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.022397 |
| 4 1 | 2 1 | 2 | | 0.050767 |
| 4 1 | 3 1 | 3 | | 0.029954 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.507096 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.226058 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.375936 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.507096 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.226058 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.375936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.012622
Printed all double excitations greater than 0.199601
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -7.5579624081453964
Iter. 1: Coupled cluster CC3 energy : -7.5579624086114743
CC3 energy converged to within 0.10D-07 is -7.557962408611
Final 2-norm of the CC vector function: 8.80327719D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.5181075030
Total RSTAR energy: -7.5579624081
Total CC3 energy: -7.5579624086
+--------------------------------------------+
! 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: 417
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= 0.224762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0938924800 2.5549443480
2 0.2125105269 5.7827055965
3 0.2247624000 6.1160960219
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.464069928599502
@@ 1 2 -7.345451881696818
@@ 1 3 -7.333200008628005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1982 %
Double Excitation Contribution : 9.8018 %
||T1||/||T2|| : 3.0335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.833099 |
| 1 1 | 2 1 | 2 | | -0.227869 |
| 1 1 | 3 1 | 3 | | -0.358679 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116285 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.145502 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.117862 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.119037 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.101118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.189945
Printed all double excitations greater than 0.062616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0705 %
Double Excitation Contribution : 10.9295 %
||T1||/||T2|| : 2.8547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.868459 |
| 1 1 | 3 1 | 3 | | -0.303716 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.113217 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.135649 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.104747 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.173502 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.106517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.188754
Printed all double excitations greater than 0.066120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1959 %
Double Excitation Contribution : 9.8041 %
||T1||/||T2|| : 3.0331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.424277 |
| 1 1 | 2 1 | 2 | | 0.209796 |
| 1 1 | 3 1 | 3 | | 0.793542 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074074 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.107713 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.079750 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.113526 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.098511 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.116531 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.098434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.189943
Printed all double excitations greater than 0.062623
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= 0.224762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093892 2.554944
2 0.212511 5.782706
3 0.224762 6.116096
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -7.333200008628003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1982 %
Double Excitation Contribution : 9.8018 %
||T1||/||T2|| : 3.0335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.833099 |
| 1 1 | 2 1 | 2 | | -0.227869 |
| 1 1 | 3 1 | 3 | | -0.358679 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116285 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.145502 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.117862 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.119037 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.101118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.189945
Printed all double excitations greater than 0.062616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0705 %
Double Excitation Contribution : 10.9295 %
||T1||/||T2|| : 2.8547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.868459 |
| 1 1 | 3 1 | 3 | | -0.303716 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.113217 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.135649 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.104747 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.173502 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.106517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.188754
Printed all double excitations greater than 0.066120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1959 %
Double Excitation Contribution : 9.8041 %
||T1||/||T2|| : 3.0331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.424277 |
| 1 1 | 2 1 | 2 | | 0.209796 |
| 1 1 | 3 1 | 3 | | 0.793542 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074074 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.107713 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.079750 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.113526 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.098511 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.116531 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.098434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.189943
Printed all double excitations greater than 0.062623
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= 0.212511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093892 2.554944
2 0.212511 5.782706
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.345451881696814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1982 %
Double Excitation Contribution : 9.8018 %
||T1||/||T2|| : 3.0335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.833099 |
| 1 1 | 2 1 | 2 | | -0.227869 |
| 1 1 | 3 1 | 3 | | -0.358679 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116285 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.145502 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.117862 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.119037 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.101118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.189945
Printed all double excitations greater than 0.062616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0705 %
Double Excitation Contribution : 10.9295 %
||T1||/||T2|| : 2.8547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.868459 |
| 1 1 | 3 1 | 3 | | -0.303716 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.113217 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.135649 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.104747 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.173502 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.106517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.188754
Printed all double excitations greater than 0.066120
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.093892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093892 2.554944
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.464069928599513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1982 %
Double Excitation Contribution : 9.8018 %
||T1||/||T2|| : 3.0335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.833099 |
| 1 1 | 2 1 | 2 | | -0.227869 |
| 1 1 | 3 1 | 3 | | -0.358679 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116285 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.145502 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.117862 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.119037 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.101118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.189945
Printed all double excitations greater than 0.062616
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
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= 0.224014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0784217106 2.1339632979
2 0.1911478675 5.2013980644
3 0.2240137651 6.0957246314
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.479540697996769
@@ 1 2 -7.366814541075759
@@ 1 3 -7.333948643478535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8743 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1257 %
||T1||/||T2|| : 9.3720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.828445 |
| 1 1 | 2 1 | 2 | | -0.341240 |
| 1 1 | 3 1 | 3 | | -0.318755 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034048 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038570 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.045631 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025785 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.043554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7150 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2850 %
||T1||/||T2|| : 6.5394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.255491 |
| 1 1 | 2 1 | 2 | | 0.785393 |
| 1 1 | 3 1 | 3 | | -0.368393 |
| 1 1 | 6 1 | 6 | | 0.343405 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.080042 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.046197 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.033357 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.039810 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.042247 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045284 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.034047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197702
Printed all double excitations greater than 0.030233
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2029 %
Double Excitation Contribution (+/-): 0.0000 % / 2.7971 %
||T1||/||T2|| : 5.8950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.452984 |
| 1 1 | 2 1 | 2 | | 0.200199 |
| 1 1 | 3 1 | 3 | | 0.822349 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052576 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062600 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.037144 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.050220 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035929 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.059188 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.050908 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.061558 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.049899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197183
Printed all double excitations greater than 0.033449
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= 0.224014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078422 2.133963
2 0.191148 5.201398
3 0.224014 6.095725
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -7.333948643478533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8743 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1257 %
||T1||/||T2|| : 9.3720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.828445 |
| 1 1 | 2 1 | 2 | | -0.341240 |
| 1 1 | 3 1 | 3 | | -0.318755 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034048 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038570 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.045631 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025785 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.043554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7150 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2850 %
||T1||/||T2|| : 6.5394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.255491 |
| 1 1 | 2 1 | 2 | | 0.785393 |
| 1 1 | 3 1 | 3 | | -0.368393 |
| 1 1 | 6 1 | 6 | | 0.343405 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.080042 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.046197 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.033357 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.039810 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.042247 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045284 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.034047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197702
Printed all double excitations greater than 0.030233
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2029 %
Double Excitation Contribution (+/-): 0.0000 % / 2.7971 %
||T1||/||T2|| : 5.8950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.452984 |
| 1 1 | 2 1 | 2 | | 0.200199 |
| 1 1 | 3 1 | 3 | | 0.822349 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052576 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062600 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.037144 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.050220 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035929 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.059188 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.050908 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.061558 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.049899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197183
Printed all double excitations greater than 0.033449
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= 0.191148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078422 2.133963
2 0.191148 5.201398
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.366814541075760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8743 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1257 %
||T1||/||T2|| : 9.3720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.828445 |
| 1 1 | 2 1 | 2 | | -0.341240 |
| 1 1 | 3 1 | 3 | | -0.318755 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034048 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038570 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.045631 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025785 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.043554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7150 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2850 %
||T1||/||T2|| : 6.5394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.255491 |
| 1 1 | 2 1 | 2 | | 0.785393 |
| 1 1 | 3 1 | 3 | | -0.368393 |
| 1 1 | 6 1 | 6 | | 0.343405 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.080042 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.046197 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.033357 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.039810 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.042247 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045284 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.034047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197702
Printed all double excitations greater than 0.030233
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.078422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078422 2.133963
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.479540697996768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8743 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1257 %
||T1||/||T2|| : 9.3720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.828445 |
| 1 1 | 2 1 | 2 | | -0.341240 |
| 1 1 | 3 1 | 3 | | -0.318755 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034048 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038570 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.045631 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025785 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.043554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021220
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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= 0.313007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1428202564 3.8863368703
2 0.2339634116 6.3664682834
3 0.3130068327 8.5173491857
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.415142152194776
@@ 2 2 -7.323998997036675
@@ 2 3 -7.244955575885300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2133 %
Double Excitation Contribution : 11.7867 %
||T1||/||T2|| : 2.7357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.739452 |
| 2 1 | 2 1 | 2 | | -0.551884 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.122332 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.116752 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.100414 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.119507 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.097615 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.098463 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.086802 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080937 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.079396 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.187844
Printed all double excitations greater than 0.068664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1544 %
Double Excitation Contribution : 10.8456 %
||T1||/||T2|| : 2.8671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.576292 |
| 2 1 | 2 1 | 2 | | 0.712612 |
| 2 1 | 4 1 | 4 | | 0.219169 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087387 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.095173 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.070625 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.106793 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.076066 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.112633 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.101554 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.095110 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.104479 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.092145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.188843
Printed all double excitations greater than 0.065865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2078 %
Double Excitation Contribution : 11.7922 %
||T1||/||T2|| : 2.7350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.924254 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.138488 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.148809 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.115950 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.170938 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.122507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.187838
Printed all double excitations greater than 0.068679
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= 0.313007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142820 3.886337
2 0.233963 6.366468
3 0.313007 8.517349
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.244955575885301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2133 %
Double Excitation Contribution : 11.7867 %
||T1||/||T2|| : 2.7357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.739452 |
| 2 1 | 2 1 | 2 | | -0.551884 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.122332 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.116752 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.100414 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.119507 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.097615 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.098463 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.086802 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080937 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.079396 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.187844
Printed all double excitations greater than 0.068664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1544 %
Double Excitation Contribution : 10.8456 %
||T1||/||T2|| : 2.8671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.576292 |
| 2 1 | 2 1 | 2 | | 0.712612 |
| 2 1 | 4 1 | 4 | | 0.219169 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087387 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.095173 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.070625 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.106793 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.076066 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.112633 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.101554 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.095110 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.104479 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.092145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.188843
Printed all double excitations greater than 0.065865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2078 %
Double Excitation Contribution : 11.7922 %
||T1||/||T2|| : 2.7350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.924254 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.138488 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.148809 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.115950 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.170938 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.122507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.187838
Printed all double excitations greater than 0.068679
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= 0.233963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142820 3.886337
2 0.233963 6.366468
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.323998997036674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2133 %
Double Excitation Contribution : 11.7867 %
||T1||/||T2|| : 2.7357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.739452 |
| 2 1 | 2 1 | 2 | | -0.551884 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.122332 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.116752 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.100414 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.119507 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.097615 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.098463 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.086802 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080937 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.079396 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.187844
Printed all double excitations greater than 0.068664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1544 %
Double Excitation Contribution : 10.8456 %
||T1||/||T2|| : 2.8671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.576292 |
| 2 1 | 2 1 | 2 | | 0.712612 |
| 2 1 | 4 1 | 4 | | 0.219169 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087387 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.095173 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.070625 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.106793 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.076066 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.112633 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.101554 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.095110 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.104479 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.092145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.188843
Printed all double excitations greater than 0.065865
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142820 3.886337
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.415142152194776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2133 %
Double Excitation Contribution : 11.7867 %
||T1||/||T2|| : 2.7357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.739452 |
| 2 1 | 2 1 | 2 | | -0.551884 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.122332 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.116752 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.100414 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.119507 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.097615 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.098463 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.086802 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080937 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.079396 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.187844
Printed all double excitations greater than 0.068664
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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= 0.299270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1173963743 3.1945178461
2 0.2245292805 6.1097525170
3 0.2992698770 8.1435476045
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.440566034303739
@@ 2 2 -7.333433128150504
@@ 2 3 -7.258692531647722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2653 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7347 %
||T1||/||T2|| : 7.5264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.663943 |
| 2 1 | 2 1 | 2 | | 0.647421 |
| 2 1 | 3 1 | 3 | | 0.242529 |
| 2 1 | 4 1 | 4 | | 0.232495 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043061 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044139 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035829 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046835 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036865 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035292 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.036382 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029452 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036489 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198258
Printed all double excitations greater than 0.026342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2391 %
Double Excitation Contribution (+/-): 0.0000 % / 2.7609 %
||T1||/||T2|| : 5.9346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.715357 |
| 2 1 | 2 1 | 2 | | 0.602961 |
| 2 1 | 4 1 | 4 | | 0.255135 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.059614 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059490 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.049592 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.067224 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.052056 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.039367 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040538 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197220
Printed all double excitations greater than 0.033232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3127 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6873 %
||T1||/||T2|| : 6.0177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.298621 |
| 2 1 | 3 1 | 3 | | 0.928393 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.073838 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.066386 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.054075 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.066547 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197294
Printed all double excitations greater than 0.032786
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= 0.299270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117396 3.194518
2 0.224529 6.109753
3 0.299270 8.143548
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.258692531647723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2653 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7347 %
||T1||/||T2|| : 7.5264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.663943 |
| 2 1 | 2 1 | 2 | | 0.647421 |
| 2 1 | 3 1 | 3 | | 0.242529 |
| 2 1 | 4 1 | 4 | | 0.232495 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043061 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044139 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035829 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046835 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036865 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035292 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.036382 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029452 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036489 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198258
Printed all double excitations greater than 0.026342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2391 %
Double Excitation Contribution (+/-): 0.0000 % / 2.7609 %
||T1||/||T2|| : 5.9346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.715357 |
| 2 1 | 2 1 | 2 | | 0.602961 |
| 2 1 | 4 1 | 4 | | 0.255135 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.059614 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059490 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.049592 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.067224 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.052056 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.039367 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040538 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197220
Printed all double excitations greater than 0.033232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3127 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6873 %
||T1||/||T2|| : 6.0177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.298621 |
| 2 1 | 3 1 | 3 | | 0.928393 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.073838 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.066386 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.054075 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.066547 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197294
Printed all double excitations greater than 0.032786
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= 0.224529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117396 3.194518
2 0.224529 6.109753
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.333433128150506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2653 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7347 %
||T1||/||T2|| : 7.5264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.663943 |
| 2 1 | 2 1 | 2 | | 0.647421 |
| 2 1 | 3 1 | 3 | | 0.242529 |
| 2 1 | 4 1 | 4 | | 0.232495 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043061 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044139 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035829 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046835 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036865 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035292 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.036382 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029452 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036489 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198258
Printed all double excitations greater than 0.026342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2391 %
Double Excitation Contribution (+/-): 0.0000 % / 2.7609 %
||T1||/||T2|| : 5.9346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.715357 |
| 2 1 | 2 1 | 2 | | 0.602961 |
| 2 1 | 4 1 | 4 | | 0.255135 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.059614 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059490 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.049592 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.067224 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.052056 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.039367 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040538 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197220
Printed all double excitations greater than 0.033232
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117396 3.194518
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.440566034303738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2653 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7347 %
||T1||/||T2|| : 7.5264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.663943 |
| 2 1 | 2 1 | 2 | | 0.647421 |
| 2 1 | 3 1 | 3 | | 0.242529 |
| 2 1 | 4 1 | 4 | | 0.232495 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043061 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044139 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035829 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046835 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036865 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035292 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.036382 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029452 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036489 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198258
Printed all double excitations greater than 0.026342
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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= 0.313007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1428202564 3.8863368703
2 0.2339634116 6.3664682834
3 0.3130068327 8.5173491857
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.415142152194778
@@ 3 2 -7.323998997036672
@@ 3 3 -7.244955575885301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2133 %
Double Excitation Contribution : 11.7867 %
||T1||/||T2|| : 2.7357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.739452 |
| 3 1 | 2 1 | 2 | | -0.551884 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.122332 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.116752 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.100414 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.119507 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.097615 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.098463 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.086802 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080937 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.079396 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.187844
Printed all double excitations greater than 0.068664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1544 %
Double Excitation Contribution : 10.8456 %
||T1||/||T2|| : 2.8671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.576292 |
| 3 1 | 2 1 | 2 | | 0.712612 |
| 3 1 | 4 1 | 4 | | 0.219169 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087387 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.095173 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.070625 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.106793 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.076066 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.112633 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.101554 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.095110 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.104479 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.092145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.188843
Printed all double excitations greater than 0.065865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2078 %
Double Excitation Contribution : 11.7922 %
||T1||/||T2|| : 2.7350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.924254 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.138488 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.148809 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.115950 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.170938 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.122507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.187838
Printed all double excitations greater than 0.068679
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= 0.313007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142820 3.886337
2 0.233963 6.366468
3 0.313007 8.517349
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.244955575885301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2133 %
Double Excitation Contribution : 11.7867 %
||T1||/||T2|| : 2.7357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.739452 |
| 3 1 | 2 1 | 2 | | -0.551884 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.122332 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.116752 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.100414 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.119507 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.097615 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.098463 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.086802 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080937 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.079396 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.187844
Printed all double excitations greater than 0.068664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1544 %
Double Excitation Contribution : 10.8456 %
||T1||/||T2|| : 2.8671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.576292 |
| 3 1 | 2 1 | 2 | | 0.712612 |
| 3 1 | 4 1 | 4 | | 0.219169 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087387 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.095173 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.070625 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.106793 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.076066 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.112633 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.101554 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.095110 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.104479 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.092145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.188843
Printed all double excitations greater than 0.065865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2078 %
Double Excitation Contribution : 11.7922 %
||T1||/||T2|| : 2.7350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.924254 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.138488 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.148809 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.115950 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.170938 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.122507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.187838
Printed all double excitations greater than 0.068679
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= 0.233963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142820 3.886337
2 0.233963 6.366468
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.323998997036672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2133 %
Double Excitation Contribution : 11.7867 %
||T1||/||T2|| : 2.7357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.739452 |
| 3 1 | 2 1 | 2 | | -0.551884 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.122332 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.116752 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.100414 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.119507 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.097615 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.098463 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.086802 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080937 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.079396 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.187844
Printed all double excitations greater than 0.068664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1544 %
Double Excitation Contribution : 10.8456 %
||T1||/||T2|| : 2.8671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.576292 |
| 3 1 | 2 1 | 2 | | 0.712612 |
| 3 1 | 4 1 | 4 | | 0.219169 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087387 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.095173 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.070625 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.106793 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.076066 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.112633 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.101554 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.095110 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.104479 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.092145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.188843
Printed all double excitations greater than 0.065865
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142820 3.886337
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.415142152194776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2133 %
Double Excitation Contribution : 11.7867 %
||T1||/||T2|| : 2.7357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.739452 |
| 3 1 | 2 1 | 2 | | -0.551884 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.122332 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.116752 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.100414 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.119507 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.097615 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.098463 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.086802 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080937 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.079396 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.187844
Printed all double excitations greater than 0.068664
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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= 0.299270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1173963743 3.1945178461
2 0.2245292805 6.1097525170
3 0.2992698770 8.1435476045
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.440566034303738
@@ 3 2 -7.333433128150503
@@ 3 3 -7.258692531647722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2653 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7347 %
||T1||/||T2|| : 7.5264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.663943 |
| 3 1 | 2 1 | 2 | | 0.647421 |
| 3 1 | 3 1 | 3 | | 0.242529 |
| 3 1 | 4 1 | 4 | | 0.232495 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043061 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044139 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035829 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046835 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036865 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035292 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.036382 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029452 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036489 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198258
Printed all double excitations greater than 0.026342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2391 %
Double Excitation Contribution (+/-): 0.0000 % / 2.7609 %
||T1||/||T2|| : 5.9346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.715357 |
| 3 1 | 2 1 | 2 | | 0.602961 |
| 3 1 | 4 1 | 4 | | 0.255135 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.059614 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059490 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.049592 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.067224 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.052056 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.039367 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040538 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197220
Printed all double excitations greater than 0.033232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3127 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6873 %
||T1||/||T2|| : 6.0177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.298621 |
| 3 1 | 3 1 | 3 | | 0.928393 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.073838 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.066386 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.054075 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.066547 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197294
Printed all double excitations greater than 0.032786
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= 0.299270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117396 3.194518
2 0.224529 6.109753
3 0.299270 8.143548
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.258692531647722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2653 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7347 %
||T1||/||T2|| : 7.5264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.663943 |
| 3 1 | 2 1 | 2 | | 0.647421 |
| 3 1 | 3 1 | 3 | | 0.242529 |
| 3 1 | 4 1 | 4 | | 0.232495 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043061 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044139 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035829 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046835 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036865 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035292 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.036382 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029452 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036489 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198258
Printed all double excitations greater than 0.026342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2391 %
Double Excitation Contribution (+/-): 0.0000 % / 2.7609 %
||T1||/||T2|| : 5.9346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.715357 |
| 3 1 | 2 1 | 2 | | 0.602961 |
| 3 1 | 4 1 | 4 | | 0.255135 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.059614 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059490 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.049592 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.067224 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.052056 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.039367 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040538 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197220
Printed all double excitations greater than 0.033232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3127 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6873 %
||T1||/||T2|| : 6.0177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.298621 |
| 3 1 | 3 1 | 3 | | 0.928393 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.073838 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.066386 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.054075 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.066547 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197294
Printed all double excitations greater than 0.032786
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= 0.224529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117396 3.194518
2 0.224529 6.109753
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.333433128150503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2653 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7347 %
||T1||/||T2|| : 7.5264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.663943 |
| 3 1 | 2 1 | 2 | | 0.647421 |
| 3 1 | 3 1 | 3 | | 0.242529 |
| 3 1 | 4 1 | 4 | | 0.232495 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043061 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044139 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035829 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046835 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036865 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035292 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.036382 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029452 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036489 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198258
Printed all double excitations greater than 0.026342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2391 %
Double Excitation Contribution (+/-): 0.0000 % / 2.7609 %
||T1||/||T2|| : 5.9346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.715357 |
| 3 1 | 2 1 | 2 | | 0.602961 |
| 3 1 | 4 1 | 4 | | 0.255135 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.059614 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059490 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.049592 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.067224 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.052056 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.039367 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.040538 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197220
Printed all double excitations greater than 0.033232
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117396 3.194518
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.440566034303739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2653 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7347 %
||T1||/||T2|| : 7.5264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.663943 |
| 3 1 | 2 1 | 2 | | 0.647421 |
| 3 1 | 3 1 | 3 | | 0.242529 |
| 3 1 | 4 1 | 4 | | 0.232495 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043061 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044139 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035829 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046835 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036865 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.035292 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.036382 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029452 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036489 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198258
Printed all double excitations greater than 0.026342
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
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= 0.586888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3060448735 8.3279046380
2 0.4502213707 12.2511466967
3 0.5868883526 15.9700444511
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.251917535122065
@@ 4 2 -7.107741037945152
@@ 4 3 -6.971074056005239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3387 %
Double Excitation Contribution : 12.6613 %
||T1||/||T2|| : 2.6264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.929715 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.072057 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.137952 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.138415 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.115574 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.146945 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.116182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.186910
Printed all double excitations greater than 0.071165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6987 %
Double Excitation Contribution : 97.3013 %
||T1||/||T2|| : 0.1665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.112405 |
| 4 1 | 2 1 | 2 | | 0.063997 |
| 4 1 | 3 1 | 3 | | 0.100843 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.280107 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.363108 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | -0.199101 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.363109 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.423566 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.211923 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.211923 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 34 | -0.199101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8471
Printed all single excitations greater than 0.032856
Printed all double excitations greater than 0.197283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9608 %
Double Excitation Contribution : 98.0392 %
||T1||/||T2|| : 0.1414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.031309 |
| 4 1 | 2 1 | 2 | | 0.086748 |
| 4 1 | 3 1 | 3 | | 0.105152 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.465956 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.239176 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.239164 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.470086 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.258915 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.258915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8403
Printed all single excitations greater than 0.028006
Printed all double excitations greater than 0.198029
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= 0.586888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306045 8.327905
2 0.450221 12.251147
3 0.586888 15.970044
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -6.971074056005239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3387 %
Double Excitation Contribution : 12.6613 %
||T1||/||T2|| : 2.6264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.929715 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.072057 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.137952 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.138415 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.115574 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.146945 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.116182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.186910
Printed all double excitations greater than 0.071165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6987 %
Double Excitation Contribution : 97.3013 %
||T1||/||T2|| : 0.1665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.112405 |
| 4 1 | 2 1 | 2 | | 0.063997 |
| 4 1 | 3 1 | 3 | | 0.100843 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.280107 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.363108 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | -0.199101 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.363109 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.423566 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.211923 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.211923 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 34 | -0.199101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8471
Printed all single excitations greater than 0.032856
Printed all double excitations greater than 0.197283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9608 %
Double Excitation Contribution : 98.0392 %
||T1||/||T2|| : 0.1414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.031309 |
| 4 1 | 2 1 | 2 | | 0.086748 |
| 4 1 | 3 1 | 3 | | 0.105152 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.465956 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.239176 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.239164 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.470086 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.258915 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.258915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8403
Printed all single excitations greater than 0.028006
Printed all double excitations greater than 0.198029
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= 0.450221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306045 8.327905
2 0.450221 12.251147
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.107741037945152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3387 %
Double Excitation Contribution : 12.6613 %
||T1||/||T2|| : 2.6264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.929715 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.072057 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.137952 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.138415 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.115574 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.146945 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.116182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.186910
Printed all double excitations greater than 0.071165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6987 %
Double Excitation Contribution : 97.3013 %
||T1||/||T2|| : 0.1665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.112405 |
| 4 1 | 2 1 | 2 | | 0.063997 |
| 4 1 | 3 1 | 3 | | 0.100843 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.280107 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.363108 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | -0.199101 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.363109 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.423566 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.211923 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.211923 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 34 | -0.199101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8471
Printed all single excitations greater than 0.032856
Printed all double excitations greater than 0.197283
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.306045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306045 8.327905
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.251917535122067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3387 %
Double Excitation Contribution : 12.6613 %
||T1||/||T2|| : 2.6264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.929715 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.072057 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.137952 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.138415 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.115574 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.146945 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.116182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.186910
Printed all double excitations greater than 0.071165
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
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= 0.569204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3074141373 8.3651642020
2 0.4382010626 11.9240574750
3 0.5692037285 15.4888213508
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.250548271298120
@@ 4 2 -7.119761346035517
@@ 4 3 -6.988758680081411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1823 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8177 %
||T1||/||T2|| : 5.8728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.980802 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.073640 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.073244 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.060699 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.077757 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197162
Printed all double excitations greater than 0.033572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.279359 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.368459 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.202860 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.368459 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.445809 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.228435 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.211977 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.228435 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.202860 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.211977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9082
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3983 %
Double Excitation Contribution (+/-): 0.0000 % / 99.6017 %
||T1||/||T2|| : 0.0632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.022397 |
| 4 1 | 2 1 | 2 | | 0.050767 |
| 4 1 | 3 1 | 3 | | 0.029954 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.507096 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.226058 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.375936 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.507096 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.226058 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.375936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.012622
Printed all double excitations greater than 0.199601
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= 0.569204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307414 8.365164
2 0.438201 11.924057
3 0.569204 15.488821
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -6.988758680081411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1823 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8177 %
||T1||/||T2|| : 5.8728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.980802 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.073640 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.073244 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.060699 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.077757 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197162
Printed all double excitations greater than 0.033572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.279359 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.368459 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.202860 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.368459 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.445809 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.228435 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.211977 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.228435 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.202860 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.211977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9082
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3983 %
Double Excitation Contribution (+/-): 0.0000 % / 99.6017 %
||T1||/||T2|| : 0.0632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.022397 |
| 4 1 | 2 1 | 2 | | 0.050767 |
| 4 1 | 3 1 | 3 | | 0.029954 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.507096 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.226058 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.375936 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.507096 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.226058 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.375936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.012622
Printed all double excitations greater than 0.199601
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= 0.438201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307414 8.365164
2 0.438201 11.924057
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.119761346035517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1823 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8177 %
||T1||/||T2|| : 5.8728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.980802 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.073640 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.073244 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.060699 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.077757 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197162
Printed all double excitations greater than 0.033572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.279359 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.368459 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.202860 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.368459 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.445809 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.228435 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.211977 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.228435 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.202860 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.211977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9082
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307414 8.365164
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.250548271298120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1823 %
Double Excitation Contribution (+/-): 0.0000 % / 2.8177 %
||T1||/||T2|| : 5.8728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.980802 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.073640 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.073244 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.060699 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.077757 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197162
Printed all double excitations greater than 0.033572
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.5181075030
Total MP2 energy: -7.5473724860
Total CC2 energy: -7.5474427705
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1015701 | 2.76386 | 22292.060 | 96.98 |
| ^1A1 | 2 | 0.2214835 | 6.02687 | 48610.011 | 95.80 |
| ^1A1 | 3 | 0.2304038 | 6.26961 | 50567.798 | 95.45 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0779805 | 2.12196 | 17114.733 | 99.60 |
| ^3A1 | 2 | 0.1952791 | 5.31381 | 42858.803 | 99.21 |
| ^3A1 | 3 | 0.2303243 | 6.26744 | 50550.345 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1524532 | 4.14846 | 33459.614 | 95.57 |
| ^1B1 | 2 | 0.2404341 | 6.54255 | 52769.192 | 95.37 |
| ^1B1 | 3 | 0.3240498 | 8.81784 | 71120.716 | 95.78 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1195730 | 3.25375 | 26243.234 | 99.56 |
| ^3B1 | 2 | 0.2300499 | 6.25997 | 50490.107 | 98.85 |
| ^3B1 | 3 | 0.3070418 | 8.35503 | 67387.892 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1524532 | 4.14846 | 33459.614 | 95.57 |
| ^1B2 | 2 | 0.2404341 | 6.54255 | 52769.192 | 95.37 |
| ^1B2 | 3 | 0.3240498 | 8.81784 | 71120.716 | 95.78 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1195730 | 3.25375 | 26243.234 | 99.56 |
| ^3B2 | 2 | 0.2300499 | 6.25997 | 50490.107 | 98.85 |
| ^3B2 | 3 | 0.3070418 | 8.35503 | 67387.892 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3165070 | 8.61259 | 69465.247 | 95.09 |
| ^1A2 | 2 | 0.6539827 | 17.79578 | 143532.618 | 0.09 |
| ^1A2 | 3 | 0.7299339 | 19.86251 | 160201.976 | 55.29 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3169154 | 8.62371 | 69554.900 | 99.20 |
| ^3A2 | 2 | 0.6536633 | 17.78708 | 143462.503 | 0.00 |
| ^3A2 | 3 | 0.7341056 | 19.97603 | 161117.556 | 91.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.4458726707
2 ^1A1 -7.3259592638
3 ^1A1 -7.3170389287
1 ^3A1 -7.4694623086
2 ^3A1 -7.3521636927
3 ^3A1 -7.3171184480
1 ^1B1 -7.3949895520
2 ^1B1 -7.3070086368
3 ^1B1 -7.2233929441
1 ^3B1 -7.4278697993
2 ^3B1 -7.3173929160
3 ^3B1 -7.2404009387
1 ^1B2 -7.3949895520
2 ^1B2 -7.3070086368
3 ^1B2 -7.2233929441
1 ^3B2 -7.4278697993
2 ^3B2 -7.3173929160
3 ^3B2 -7.2404009387
1 ^1A2 -7.2309358127
2 ^1A2 -6.8934600371
3 ^1A2 -6.8175088535
1 ^3A2 -7.2305273247
2 ^3A2 -6.8937795043
3 ^3A2 -6.8133371637
Total SCF energy: -7.5181075030
Total RSTAR energy: -7.5474427705
Total CCSD energy: -7.5579624081
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0938925 | 2.55494 | 20607.016 | 90.20 |
| ^1A1 | 2 | 0.2125105 | 5.78271 | 46640.668 | 89.07 |
| ^1A1 | 3 | 0.2247624 | 6.11610 | 49329.644 | 90.20 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0784217 | 2.13396 | 17211.576 | 98.87 |
| ^3A1 | 2 | 0.1911479 | 5.20140 | 41952.107 | 97.71 |
| ^3A1 | 3 | 0.2240138 | 6.09572 | 49165.337 | 97.20 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1428203 | 3.88634 | 31345.422 | 88.21 |
| ^1B1 | 2 | 0.2339634 | 6.36647 | 51349.033 | 89.15 |
| ^1B1 | 3 | 0.3130068 | 8.51735 | 68697.058 | 88.21 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1173964 | 3.19452 | 25765.525 | 98.27 |
| ^3B1 | 2 | 0.2245293 | 6.10975 | 49278.480 | 97.24 |
| ^3B1 | 3 | 0.2992699 | 8.14355 | 65682.144 | 97.31 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1428203 | 3.88634 | 31345.422 | 88.21 |
| ^1B2 | 2 | 0.2339634 | 6.36647 | 51349.033 | 89.15 |
| ^1B2 | 3 | 0.3130068 | 8.51735 | 68697.058 | 88.21 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1173964 | 3.19452 | 25765.525 | 98.27 |
| ^3B2 | 2 | 0.2245293 | 6.10975 | 49278.480 | 97.24 |
| ^3B2 | 3 | 0.2992699 | 8.14355 | 65682.144 | 97.31 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3060449 | 8.32790 | 67169.085 | 87.34 |
| ^1A2 | 2 | 0.4502214 | 12.25115 | 98812.168 | 2.70 |
| ^1A2 | 3 | 0.5868884 | 15.97004 | 128807.104 | 1.96 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3074141 | 8.36516 | 67469.603 | 97.18 |
| ^3A2 | 2 | 0.4382011 | 11.92406 | 96174.016 | 0.00 |
| ^3A2 | 3 | 0.5692037 | 15.48882 | 124925.777 | 0.40 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.4640699328
2 ^1A1 -7.3454518851
3 ^1A1 -7.3332000108
1 ^3A1 -7.4795406983
2 ^3A1 -7.3668145442
3 ^3A1 -7.3339486478
1 ^1B1 -7.4151421539
2 ^1B1 -7.3239989986
3 ^1B1 -7.2449555775
1 ^3B1 -7.4405660370
2 ^3B1 -7.3334331326
3 ^3B1 -7.2586925358
1 ^1B2 -7.4151421539
2 ^1B2 -7.3239989986
3 ^1B2 -7.2449555775
1 ^3B2 -7.4405660370
2 ^3B2 -7.3334331326
3 ^3B2 -7.2586925358
1 ^1A2 -7.2519175366
2 ^1A2 -7.1077410381
3 ^1A2 -6.9710740560
1 ^3A2 -7.2505482754
2 ^3A2 -7.1197613460
3 ^3A2 -6.9887586801
Total SCF energy: -7.5181075030
Total RSTAR energy: -7.5579624081
Total CC3 energy: -7.5579624086
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0938925 | 2.55494 | 20607.017 | 90.20 |
| ^1A1 | 2 | 0.2125105 | 5.78271 | 46640.669 | 89.07 |
| ^1A1 | 3 | 0.2247624 | 6.11610 | 49329.644 | 90.20 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0784217 | 2.13396 | 17211.576 | 98.87 |
| ^3A1 | 2 | 0.1911479 | 5.20140 | 41952.107 | 97.71 |
| ^3A1 | 3 | 0.2240138 | 6.09572 | 49165.338 | 97.20 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1428203 | 3.88634 | 31345.423 | 88.21 |
| ^1B1 | 2 | 0.2339634 | 6.36647 | 51349.033 | 89.15 |
| ^1B1 | 3 | 0.3130068 | 8.51735 | 68697.059 | 88.21 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1173964 | 3.19452 | 25765.526 | 98.27 |
| ^3B1 | 2 | 0.2245293 | 6.10975 | 49278.481 | 97.24 |
| ^3B1 | 3 | 0.2992699 | 8.14355 | 65682.145 | 97.31 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1428203 | 3.88634 | 31345.423 | 88.21 |
| ^1B2 | 2 | 0.2339634 | 6.36647 | 51349.033 | 89.15 |
| ^1B2 | 3 | 0.3130068 | 8.51735 | 68697.059 | 88.21 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1173964 | 3.19452 | 25765.526 | 98.27 |
| ^3B2 | 2 | 0.2245293 | 6.10975 | 49278.481 | 97.24 |
| ^3B2 | 3 | 0.2992699 | 8.14355 | 65682.145 | 97.31 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3060449 | 8.32790 | 67169.085 | 87.34 |
| ^1A2 | 2 | 0.4502214 | 12.25115 | 98812.168 | 2.70 |
| ^1A2 | 3 | 0.5868884 | 15.97004 | 128807.104 | 1.96 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3074141 | 8.36516 | 67469.604 | 97.18 |
| ^3A2 | 2 | 0.4382011 | 11.92406 | 96174.016 | 0.00 |
| ^3A2 | 3 | 0.5692037 | 15.48882 | 124925.777 | 0.40 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.4640699286
2 ^1A1 -7.3454518817
3 ^1A1 -7.3332000086
1 ^3A1 -7.4795406980
2 ^3A1 -7.3668145411
3 ^3A1 -7.3339486435
1 ^1B1 -7.4151421522
2 ^1B1 -7.3239989970
3 ^1B1 -7.2449555759
1 ^3B1 -7.4405660343
2 ^3B1 -7.3334331282
3 ^3B1 -7.2586925316
1 ^1B2 -7.4151421522
2 ^1B2 -7.3239989970
3 ^1B2 -7.2449555759
1 ^3B2 -7.4405660343
2 ^3B2 -7.3334331282
3 ^3B2 -7.2586925316
1 ^1A2 -7.2519175351
2 ^1A2 -7.1077410379
3 ^1A2 -6.9710740560
1 ^3A2 -7.2505482713
2 ^3A2 -7.1197613460
3 ^3A2 -6.9887586801
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 283.038 45.355
Date and time (Linux) : Wed Oct 9 17:25:36 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 44 seconds
Total wall time used in DALTON: 45.47 seconds
Date and time (Linux) : Wed Oct 9 17:25:36 2019
Host name : nazare020.cluster
Reference in New Issue Copy Permalink