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BSE-PES/Data/diatomics/HCl/TZ/hcl_hcl-30.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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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) : Thu Jan 16 09:59:18 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ
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
*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=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 3.000
*******************************************************************
*********** 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: 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"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/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
----------------------------
17 : 0.00000000 0.00000000 0.08403986 Isotope 1
1 : 0.00000000 0.00000000 -2.91596014 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
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
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
----------------------------------------------------------------------
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 81 54
----------------------------------------------------------------------
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
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.9159601395
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0840398605
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.468825 0.000000 1.000000 0.000000
IC 2.468825 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 204704.30 MHz ( 6.828200 cm-1)
@ Nuclear repulsion energy : 5.666666666667 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 26 12 12 4
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H pz 6
5 H pz 9
6 H dxx 10
7 H dyy 13
8 H dzz 15
9 Cl s 16
10 Cl s 17
11 Cl s 18
12 Cl s 19
13 Cl s 20
14 Cl pz 23
15 Cl pz 26
16 Cl pz 29
17 Cl pz 32
18 Cl dxx 33
19 Cl dyy 36
20 Cl dzz 38
21 Cl dxx 39
22 Cl dyy 42
23 Cl dzz 44
24 Cl fxxz 47
25 Cl fyyz 52
26 Cl fzzz 54
Symmetry B1 ( 2)
27 H px 4
28 H px 7
29 H dxz 12
30 Cl px 21
31 Cl px 24
32 Cl px 27
33 Cl px 30
34 Cl dxz 35
35 Cl dxz 41
36 Cl fxxx 45
37 Cl fxyy 48
38 Cl fxzz 50
Symmetry B2 ( 3)
39 H py 5
40 H py 8
41 H dyz 14
42 Cl py 22
43 Cl py 25
44 Cl py 28
45 Cl py 31
46 Cl dyz 37
47 Cl dyz 43
48 Cl fxxy 46
49 Cl fyyy 51
50 Cl fyzz 53
Symmetry A2 ( 4)
51 H dxy 11
52 Cl dxy 34
53 Cl dxy 40
54 Cl fxyz 49
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 -1.48728251 -3.78029483 -12.60970625
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 254779 ( 23.1% )
HERMIT - Megabytes written: 2.920
Time used in TWOINT is 0.25 seconds
Total CPU time used in HERMIT: 0.30 seconds
Total wall time used in HERMIT: 0.11 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: 9 3 3 1
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
-104.884272 -10.684478 -8.072416 -2.428069 -0.677169
-0.313686 -0.222224 -0.172936 -0.020898
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 09:59:18 2020
Host name : nazare094.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 18
@ 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 54 | 26 12 12 4
@ Number of basis functions 54 | 26 12 12 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 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
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 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 )
@ 1 -460.000844578 1.22D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.004009
@ MULPOP H 0.09; Cl -0.09;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.062394071 2.45D-01 -6.15D-02 5 2 2 0
Virial theorem: -V/T = 1.999941
@ MULPOP H 0.17; Cl -0.17;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.066648180 7.00D-02 -4.25D-03 5 2 2 0
Virial theorem: -V/T = 2.001039
@ MULPOP H 0.17; Cl -0.17;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.067144036 1.92D-02 -4.96D-04 5 2 2 0
Virial theorem: -V/T = 2.000713
@ MULPOP H 0.19; Cl -0.19;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.067220500 5.01D-03 -7.65D-05 5 2 2 0
Virial theorem: -V/T = 2.000744
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 6 -460.067225705 1.35D-03 -5.20D-06 5 2 2 0
Virial theorem: -V/T = 2.000748
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 7 -460.067225957 1.63D-04 -2.53D-07 5 2 2 0
Virial theorem: -V/T = 2.000751
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 8 -460.067225962 3.57D-05 -4.46D-09 5 2 2 0
Virial theorem: -V/T = 2.000750
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 9 -460.067225962 4.45D-06 -1.83D-10 5 2 2 0
Virial theorem: -V/T = 2.000751
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 10 -460.067225962 6.90D-07 -1.93D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.067225961737 6.90D-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 : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.86079612 -10.57934871 -8.04591446 -1.07494427 -0.55880932
0.05261095 0.30728336 0.37138607 0.50325339 0.66462818
0.80553478 1.34153888 1.46588710 1.77803629 1.93649355
2.23559232 2.23864647 2.37709388 2.88405519 3.43187318
4.11763516 4.40879490 4.69400343 4.88452656 5.71522768
2 B1 -8.04423144 -0.46875881 0.43480290 0.56804240 0.96813985
1.73357794 2.24551530 2.41424837 2.41732158 3.78532243
4.01321030 4.35907535
3 B2 -8.04423144 -0.46875881 0.43480290 0.56804240 0.96813985
1.73357794 2.24551530 2.41424837 2.41732158 3.78532243
4.01321030 4.35907535
4 A2 0.66462818 2.23864647 2.37709388 3.43187318
E(LUMO) : 0.05261095 au (symmetry 1)
- E(HOMO) : -0.46875881 au (symmetry 3)
------------------------------------------
gap : 0.52136977 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.113 0.028
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.067225961737
@ Nuclear repulsion: 5.666666666667
@ Electronic energy: -465.733892628404
@ Final gradient norm: 0.000000689529
Date and time (Linux) : Thu Jan 16 09:59:18 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0000 0.0002 0.0006 -0.1936 -0.5705 -0.6106 0.0589
2 H :s 0.0000 0.0003 -0.0005 0.0329 0.0068 0.2073 -1.7277
3 H :s 0.0000 0.0003 -0.0001 0.0577 0.0897 -1.0100 1.4757
4 H :pz 0.0000 0.0001 0.0001 -0.0057 -0.0068 0.0134 -0.0070
5 H :pz 0.0000 0.0003 -0.0002 -0.0145 -0.0341 0.0067 0.0350
6 H :dxx -0.0000 -0.0000 0.0000 -0.0001 0.0016 -0.0107 0.0714
7 H :dyy -0.0000 -0.0000 0.0000 -0.0001 0.0016 -0.0107 0.0714
8 H :dzz 0.0000 0.0001 -0.0000 -0.0023 -0.0016 -0.0108 0.0732
9 Cl :s -1.0000 -0.0006 -0.0002 0.0013 -0.0014 -0.0098 0.0031
10 Cl :s 0.0001 0.9947 -0.0043 0.0130 -0.0039 -0.0570 0.0377
11 Cl :s 0.0004 -0.0118 0.0019 -0.9348 0.1936 0.1220 0.0730
12 Cl :s -0.0000 0.0047 0.0011 -0.0043 -0.0024 -0.0749 -0.2076
13 Cl :s -0.0002 -0.0023 -0.0007 -0.0018 0.1159 0.8990 0.4531
14 Cl :pz 0.0000 -0.0042 -1.0064 -0.0010 -0.0099 0.1298 0.0836
15 Cl :pz -0.0001 -0.0018 -0.0244 0.0320 0.7187 -0.0944 0.1004
16 Cl :pz -0.0000 0.0000 0.0085 -0.0039 0.0012 -0.1885 -0.1245
17 Cl :pz 0.0000 0.0011 0.0112 -0.0077 -0.0396 -0.7089 -0.2268
18 Cl :dxx -0.0001 0.0012 -0.0005 -0.0010 0.0074 0.0005 -0.0158
19 Cl :dyy -0.0001 0.0012 -0.0005 -0.0010 0.0074 0.0005 -0.0158
20 Cl :dzz -0.0001 0.0017 -0.0001 -0.0056 -0.0170 -0.0269 -0.0714
21 Cl :dxx -0.0000 0.0022 -0.0001 -0.0017 0.0017 -0.0631 -0.0920
22 Cl :dyy -0.0000 0.0022 -0.0001 -0.0017 0.0017 -0.0631 -0.0920
23 Cl :dzz -0.0000 0.0016 -0.0001 -0.0061 -0.0312 -0.0911 -0.2446
24 Cl :fxxz 0.0000 0.0002 0.0020 -0.0013 -0.0026 -0.0217 -0.0156
25 Cl :fyyz 0.0000 0.0002 0.0020 -0.0013 -0.0026 -0.0217 -0.0156
26 Cl :fzzz 0.0000 0.0002 0.0019 0.0011 0.0042 -0.0209 -0.0125
Orbital 8 9 10 11 12 13 14
1 H :s -0.0819 0.2861 0.0000 0.2907 1.4897 0.6251 -4.7600
2 H :s 0.3428 0.1150 -0.0000 -1.1801 -0.4941 -0.2096 5.1817
3 H :s -0.6237 -1.8030 -0.0000 0.2361 0.8061 -0.3935 1.4492
4 H :pz 0.0013 0.0335 -0.0000 -0.0219 -0.1227 -0.0223 -0.0766
5 H :pz 0.0829 -0.1937 0.0000 0.5281 1.7521 0.3803 0.3104
6 H :dxx -0.0129 -0.0072 -0.0049 0.0489 0.0725 0.0269 -0.3009
7 H :dyy -0.0129 -0.0072 0.0049 0.0489 0.0725 0.0269 -0.3009
8 H :dzz -0.0133 -0.0038 -0.0000 0.0436 0.0911 0.0556 -0.3868
9 Cl :s -0.0198 -0.0481 0.0000 -0.0050 0.0050 0.2197 -0.0064
10 Cl :s -0.0466 -0.2827 0.0000 -0.0152 -0.0545 1.8412 -0.0557
11 Cl :s -0.3564 -0.7172 0.0000 -0.0534 -0.4412 4.9588 -0.1842
12 Cl :s -1.3390 -0.8961 -0.0000 -0.3255 0.8119 -2.5115 0.2507
13 Cl :s 5.8583 5.1998 0.0000 1.2723 -4.0974 4.2229 -1.0130
14 Cl :pz -0.4847 1.1615 0.0000 0.6744 0.1934 -0.3973 -2.5585
15 Cl :pz -1.9664 4.5778 0.0000 2.4411 1.0242 -1.1034 -8.0687
16 Cl :pz 0.6791 -1.6175 -0.0000 -0.9581 -0.2248 0.6428 3.9899
17 Cl :pz 1.2219 -3.7800 -0.0000 -1.5622 0.7762 0.4966 3.9708
18 Cl :dxx -0.2152 -0.1118 -0.0821 -0.1051 0.1566 -0.4745 0.0653
19 Cl :dyy -0.2152 -0.1118 0.0821 -0.1051 0.1566 -0.4745 0.0653
20 Cl :dzz -0.2117 -0.1538 -0.0000 0.0659 0.0971 -0.4415 -0.0604
21 Cl :dxx -0.9808 -0.7026 -0.4463 -0.4520 0.8841 -1.7400 0.1955
22 Cl :dyy -0.9808 -0.7026 0.4463 -0.4520 0.8841 -1.7400 0.1955
23 Cl :dzz -1.0120 -0.7161 -0.0000 0.1369 -0.0590 -1.9567 0.1071
24 Cl :fxxz 0.0749 -0.1692 0.0027 -0.1150 -0.0023 0.0960 0.4172
25 Cl :fyyz 0.0749 -0.1692 -0.0027 -0.1150 -0.0023 0.0960 0.4172
26 Cl :fzzz 0.0788 -0.1769 -0.0000 -0.0905 -0.0039 0.0850 0.5354
Orbital 15
1 H :s -4.7629
2 H :s 6.3593
3 H :s 0.9702
4 H :pz -0.0462
5 H :pz 1.4218
6 H :dxx -0.3213
7 H :dyy -0.3213
8 H :dzz -0.3091
9 Cl :s 0.0355
10 Cl :s 0.2994
11 Cl :s 0.8042
12 Cl :s -0.5709
13 Cl :s 0.9043
14 Cl :pz 3.8594
15 Cl :pz 12.6015
16 Cl :pz -5.8292
17 Cl :pz -4.9644
18 Cl :dxx -0.0449
19 Cl :dyy -0.0449
20 Cl :dzz -0.1580
21 Cl :dxx -0.3261
22 Cl :dyy -0.3261
23 Cl :dzz -1.0374
24 Cl :fxxz -0.6173
25 Cl :fyyz -0.6173
26 Cl :fzzz -0.6530
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0000 -0.0024 0.0026 0.0417 -0.0860 0.0193 0.0250
2 H :px -0.0000 -0.0195 -0.0589 -0.5141 1.0509 -0.0531 0.0976
3 H :dxz -0.0000 -0.0029 -0.0006 -0.0008 -0.0141 0.0052 0.1041
4 Cl :px -1.0057 0.0099 1.2842 -0.1541 0.1315 3.8622 -0.0419
5 Cl :px -0.0172 -0.9411 5.0529 -0.5397 0.4295 12.1932 -0.1542
6 Cl :px 0.0084 -0.0149 -1.7995 0.2162 -0.1828 -5.9644 0.0625
7 Cl :px 0.0083 -0.0434 -3.3665 0.4990 -0.5442 -5.3774 0.0356
8 Cl :dxz 0.0005 0.0024 0.0052 0.1370 0.1355 0.0054 -1.1015
9 Cl :dxz -0.0003 0.0088 0.0375 0.6389 0.6890 -0.0165 0.8425
10 Cl :fxxx 0.0013 -0.0007 -0.2015 0.0233 -0.0223 -0.7084 -0.0595
11 Cl :fxyy 0.0013 -0.0007 -0.2015 0.0233 -0.0223 -0.7084 -0.0595
12 Cl :fxzz 0.0012 -0.0053 -0.1993 0.0192 0.0016 -0.7108 0.2832
Orbital 8 9 10 11 12
1 H :px -0.0000 0.0610 0.9472 -0.8728 0.1056
2 H :px 0.0000 -0.3461 -0.4032 0.7911 -0.0631
3 H :dxz 0.0000 0.2478 0.6511 0.8229 -0.0492
4 Cl :px 0.0000 -0.1470 -0.3626 -0.5184 -2.9647
5 Cl :px 0.0000 -0.5269 -1.1732 -1.9472 -12.2810
6 Cl :px -0.0000 0.2112 0.5676 0.7326 3.7370
7 Cl :px -0.0000 0.3308 0.5616 0.6431 4.9736
8 Cl :dxz -0.0000 0.5849 -0.0719 -0.1472 0.0038
9 Cl :dxz 0.0000 -0.4826 0.1659 0.4384 -0.0211
10 Cl :fxxx -0.2041 -0.0992 0.1116 0.2016 1.0590
11 Cl :fxyy 0.6124 -0.0992 0.1116 0.2016 1.0590
12 Cl :fxzz -0.0000 0.5454 -0.1541 -0.1226 1.0702
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0000 -0.0024 0.0026 0.0417 -0.0860 0.0193 0.0250
2 H :py -0.0000 -0.0195 -0.0589 -0.5141 1.0509 -0.0531 0.0976
3 H :dyz -0.0000 -0.0029 -0.0006 -0.0008 -0.0141 0.0052 0.1041
4 Cl :py -1.0057 0.0099 1.2842 -0.1541 0.1315 3.8622 -0.0419
5 Cl :py -0.0172 -0.9411 5.0529 -0.5397 0.4295 12.1932 -0.1542
6 Cl :py 0.0084 -0.0149 -1.7995 0.2162 -0.1828 -5.9644 0.0625
7 Cl :py 0.0083 -0.0434 -3.3665 0.4990 -0.5442 -5.3774 0.0356
8 Cl :dyz 0.0005 0.0024 0.0052 0.1370 0.1355 0.0054 -1.1015
9 Cl :dyz -0.0003 0.0088 0.0375 0.6389 0.6890 -0.0165 0.8425
10 Cl :fxxy 0.0013 -0.0007 -0.2015 0.0233 -0.0223 -0.7084 -0.0595
11 Cl :fyyy 0.0013 -0.0007 -0.2015 0.0233 -0.0223 -0.7084 -0.0595
12 Cl :fyzz 0.0012 -0.0053 -0.1993 0.0192 0.0016 -0.7108 0.2832
Orbital 8 9 10 11 12
1 H :py 0.0000 0.0610 0.9472 -0.8728 0.1056
2 H :py -0.0000 -0.3461 -0.4032 0.7911 -0.0631
3 H :dyz -0.0000 0.2478 0.6511 0.8229 -0.0492
4 Cl :py 0.0000 -0.1470 -0.3626 -0.5184 -2.9647
5 Cl :py 0.0000 -0.5269 -1.1732 -1.9472 -12.2810
6 Cl :py -0.0000 0.2112 0.5676 0.7326 3.7370
7 Cl :py -0.0000 0.3308 0.5616 0.6431 4.9736
8 Cl :dyz 0.0000 0.5849 -0.0719 -0.1472 0.0038
9 Cl :dyz -0.0000 -0.4826 0.1659 0.4384 -0.0211
10 Cl :fxxy 0.6124 -0.0992 0.1116 0.2016 1.0590
11 Cl :fyyy -0.2041 -0.0992 0.1116 0.2016 1.0590
12 Cl :fyzz 0.0000 0.5454 -0.1541 -0.1226 1.0702
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0097 0.0458 -0.1319 0.9943
2 Cl :dxy 0.1641 -1.2326 -0.0473 0.0889
3 Cl :dxy 0.8927 0.8641 0.0476 -0.1242
4 Cl :fxyz -0.0054 -0.0264 0.9825 0.1949
Total CPU time used in SIRIUS : 0.15 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Thu Jan 16 09:59:18 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster MP2 energy : -460.3166794738281737
Iter. 1: Coupled cluster CC2 energy : -460.3166572651342676
Iter. 2: Coupled cluster CC2 energy : -460.3178267367153467
Iter. 3: Coupled cluster CC2 energy : -460.3179427549362117
Iter. 4: Coupled cluster CC2 energy : -460.3179219710701773
Iter. 5: Coupled cluster CC2 energy : -460.3179205003484071
Iter. 6: Coupled cluster CC2 energy : -460.3179220378449941
Iter. 7: Coupled cluster CC2 energy : -460.3179219810499490
Iter. 8: Coupled cluster CC2 energy : -460.3179219420209733
Iter. 9: Coupled cluster CC2 energy : -460.3179219519956860
CC2 energy converged to within 0.10D-07 is -460.317921951996
Final 2-norm of the CC vector function: 3.36170739D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0672259617
Total MP2 energy: -460.3166794738
Total CC2 energy: -460.3179219520
+--------------------------------------------+
! 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: 22660
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3811773371 10.3723629724
2 0.5993284585 16.3085569519
3 0.6025087218 16.3950963197
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.936744614878478
@@ 1 2 -459.718593493508024
@@ 1 3 -459.715413230160891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0783 %
Double Excitation Contribution : 2.9217 %
||T1||/||T2|| : 5.7643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.959302 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.058696 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.038662 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.041924 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.037178 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.037178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197057
Printed all double excitations greater than 0.034186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5024 %
Double Excitation Contribution : 2.4976 %
||T1||/||T2|| : 6.2481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.688093 |
| 3 3 | 1 2 | 136 | | 0.688104 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.035020 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.035017 |
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.041184 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.041188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197487
Printed all double excitations greater than 0.031607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7354 %
Double Excitation Contribution : 3.2646 %
||T1||/||T2|| : 5.4435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.873110 |
| 1 1 | 3 5 | 87 | | 0.250606 |
| 2 2 | 2 2 | 117 | | -0.219705 |
| 3 3 | 2 2 | 137 | | -0.219701 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.041072 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.064137 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.038431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.196708
Printed all double excitations greater than 0.036136
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2308701207 6.2822955574
2 0.5493318160 14.9480791039
3 0.5517786243 15.0146601460
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.087051831279780
@@ 1 2 -459.768590135995225
@@ 1 3 -459.766143327647342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5023 %
Double Excitation Contribution (+/-): 0.1332 % / 0.3645 %
||T1||/||T2|| : 14.1398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.947753 |
| 1 1 | 2 5 | 86 | | 0.248995 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.015837 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.016794 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.015789 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.015789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199502
Printed all double excitations greater than 0.014109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3423 %
Double Excitation Contribution (+/-): 0.2147 % / 0.4430 %
||T1||/||T2|| : 12.2900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.383400 |
| 2 2 | 1 2 | 116 | | 0.605197 |
| 3 3 | 1 2 | 136 | | 0.605213 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.021121 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.021126 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.021494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.016220
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3462 %
Double Excitation Contribution (+/-): 0.2017 % / 0.4522 %
||T1||/||T2|| : 12.3268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.853319 |
| 2 2 | 1 2 | 116 | | -0.282622 |
| 3 3 | 1 2 | 136 | | -0.282634 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.018543 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.017224 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.017224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016172
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 74
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2056439903 5.5958576306
2 0.4795169525 13.0483200289
3 0.5484404803 14.9238246262
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.112277961693167
@@ 2 2 -459.838404999524187
@@ 2 3 -459.769481471680194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7563 %
Double Excitation Contribution : 4.2437 %
||T1||/||T2|| : 4.7502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.957765 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.045156 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.113227 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.045446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195710
Printed all double excitations greater than 0.041200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6117 %
Double Excitation Contribution : 4.3883 %
||T1||/||T2|| : 4.6677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.941526 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.106641 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.072781 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.053098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.195562
Printed all double excitations greater than 0.041897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7531 %
Double Excitation Contribution : 3.2469 %
||T1||/||T2|| : 5.4588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 74 | | 0.964268 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.037531 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.067931 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.048573 |
| 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | 0.037012 |
| 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | -0.037012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.196726
Printed all double excitations greater than 0.036038
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 74
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1847464178 5.0272057558
2 0.4622886687 12.5795145806
3 0.5315245468 14.4635186608
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.133175534210068
@@ 2 2 -459.855633283268617
@@ 2 3 -459.786397405167008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9381 %
Double Excitation Contribution (+/-): 0.2110 % / 0.8509 %
||T1||/||T2|| : 9.6526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.966068 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.025512 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.047122 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.021280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6968 %
Double Excitation Contribution (+/-): 0.3971 % / 0.9062 %
||T1||/||T2|| : 8.7024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.922688 |
| 1 2 | 3 2 | 74 | | 0.280674 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.042355 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.048826 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.026254 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.025239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9551 %
Double Excitation Contribution (+/-): 0.3032 % / 0.7417 %
||T1||/||T2|| : 9.7314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.255467 |
| 1 2 | 3 2 | 74 | | 0.950156 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.022304 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.025043 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.021322 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.025842 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.023657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020444
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2056439903 5.5958576306
2 0.4795169525 13.0483200289
3 0.5484404803 14.9238246262
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.112277961693167
@@ 3 2 -459.838404999524187
@@ 3 3 -459.769481471680251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7563 %
Double Excitation Contribution : 4.2437 %
||T1||/||T2|| : 4.7502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.957765 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.113227 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.045446 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.045156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195710
Printed all double excitations greater than 0.041200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6117 %
Double Excitation Contribution : 4.3883 %
||T1||/||T2|| : 4.6677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.941526 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.053098 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.072781 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.106641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.195562
Printed all double excitations greater than 0.041897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7531 %
Double Excitation Contribution : 3.2469 %
||T1||/||T2|| : 5.4588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 82 | | 0.964268 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | -0.037012 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.037531 |
| 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | -0.037012 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.048573 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.067931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.196726
Printed all double excitations greater than 0.036038
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1847464178 5.0272057558
2 0.4622886687 12.5795145806
3 0.5315245468 14.4635186608
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.133175534210068
@@ 3 2 -459.855633283268617
@@ 3 3 -459.786397405167008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9381 %
Double Excitation Contribution (+/-): 0.2110 % / 0.8509 %
||T1||/||T2|| : 9.6526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.966068 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.047122 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.021280 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.025512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6968 %
Double Excitation Contribution (+/-): 0.3971 % / 0.9062 %
||T1||/||T2|| : 8.7024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.922688 |
| 1 3 | 3 2 | 82 | | 0.280674 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.025239 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.026254 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.042355 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.048826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9551 %
Double Excitation Contribution (+/-): 0.3032 % / 0.7417 %
||T1||/||T2|| : 9.7314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.255467 |
| 1 3 | 3 2 | 82 | | 0.950156 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.022304 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.025043 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.021322 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.023657 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.025842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020444
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5993283096 16.3085528995
2 0.6010304838 16.3548714160
3 0.6511126744 17.7176771473
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.718593642428800
@@ 4 2 -459.716891468217909
@@ 4 3 -459.666809277588015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0972 %
Double Excitation Contribution : 2.9028 %
||T1||/||T2|| : 5.7836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686658 |
| 3 2 | 1 2 | 31 | | 0.686676 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044384 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.034950 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.037815 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.034948 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044383 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.037814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197076
Printed all double excitations greater than 0.034075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2135 %
Double Excitation Contribution : 2.7865 %
||T1||/||T2|| : 5.9065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.680895 |
| 3 2 | 1 2 | 31 | | -0.680875 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.035577 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | 0.035000 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.035577 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.034999 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.035579 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.035579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.197194
Printed all double excitations greater than 0.033386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2771 %
Double Excitation Contribution : 2.7229 %
||T1||/||T2|| : 5.9771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | -0.678116 |
| 3 2 | 2 2 | 32 | | 0.678089 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009756 |
| 3 2 1 1 | 2 1 5 4 | 42 31 | 3042 | -0.007405 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009756 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.011029 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | 4131 | 0.007405 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.011031 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.008703 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.010889 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.031403 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.013947 |
| 1 2 3 1 | 4 2 2 4 | 83 32 | 3183 | -0.006657 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.031403 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.006657 |
| 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | 0.013292 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.013292 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | 0.010554 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.031404 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.006657 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.013292 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.008704 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | -0.010555 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.010890 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.031405 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.013948 |
| 3 1 1 2 | 2 20 4 2 | 32 91 | 9032 | -0.006657 |
| 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | 0.013293 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.022896 |
| 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | 0.008455 |
| 1 1 3 2 | 3 5 2 1 | 82 55 | 5482 | -0.006744 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | -0.022897 |
| 1 1 3 2 | 19 9 1 2 | 77 80 | 7977 | -0.006936 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.022897 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | 0.008455 |
| 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | -0.008455 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | -0.022896 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | 0.008455 |
| 1 1 3 2 | 3 13 2 2 | 82 84 | 8382 | -0.006744 |
| 1 1 3 2 | 14 14 1 2 | 72 85 | 8472 | 0.006936 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | 8976 | -0.006744 |
| 1 1 3 2 | 18 19 2 2 | 97 90 | 8997 | 0.006744 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.017345 |
| 4 1 1 1 | 1 14 1 4 | 1 77 | 14561 | 0.008650 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.017344 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | 0.009333 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | -0.027293 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | -0.014840 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | -0.009743 |
| 4 1 1 1 | 2 15 4 4 | 14 78 | 14634 | 0.007349 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.010892 |
| 4 1 1 1 | 4 17 4 4 | 16 80 | 14756 | 0.009785 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.007146 |
| 4 1 1 1 | 2 21 4 4 | 14 84 | 14994 | -0.007486 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.009728 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.007660 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.009775 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.015960 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.011128 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | 0.007387 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | 0.007660 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | 0.010944 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.010513 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.007095 |
| 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | 0.008421 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.010892 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | 0.006712 |
| 3 1 2 1 | 10 5 1 5 | 30 89 | 15310 | -0.007910 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.017345 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.007660 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | 0.007571 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.009775 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.008056 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.023947 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | -0.009743 |
| 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | 0.008208 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.010892 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.007139 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.030292 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.014882 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.010353 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.010892 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | -0.007571 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.009774 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.008056 |
| 3 2 2 2 | 1 10 1 2 | 21 125 | 17461 | -0.008651 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.017345 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | -0.009333 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | 0.027297 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.009774 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.015960 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.011129 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | -0.007387 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | 0.007660 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | 0.014841 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | 0.009743 |
| 4 3 1 3 | 2 1 4 1 | 14 126 | 17514 | -0.007349 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.010893 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.030292 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.014882 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.010354 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.010892 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.009728 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.023948 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | 0.009743 |
| 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | -0.008208 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.010893 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.007139 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | -0.010944 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.010514 |
| 3 3 2 3 | 4 7 2 1 | 34 132 | 17894 | 0.007486 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.007095 |
| 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | -0.008422 |
| 2 3 3 3 | 6 3 2 1 | 56 128 | 17676 | -0.009785 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.007146 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.010892 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | -0.006712 |
| 2 3 3 3 | 10 2 1 2 | 50 137 | 18210 | 0.007910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.006601
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5786977578 15.7471670283
2 0.6030484993 16.4097844106
3 0.6240543957 16.9813839300
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.739224194220071
@@ 4 2 -459.714873452736242
@@ 4 3 -459.693867556271016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2108 %
Double Excitation Contribution (+/-): 0.2157 % / 0.5735 %
||T1||/||T2|| : 11.2123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.684524 |
| 3 2 | 1 2 | 31 | | 0.684525 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | -0.009579 |
| 3 2 1 1 | 1 2 5 4 | 41 32 | (-) 3141 | 0.003822 |
| 3 2 1 1 | 2 1 4 5 | 32 41 | (+) 4032 | -0.005411 |
| 3 2 1 1 | 2 1 4 5 | 32 41 | (-) 4032 | -0.003822 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (+) 4131 | 0.005411 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | 0.009579 |
| 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | 0.004436 |
| 1 2 3 1 | 15 1 1 4 | 73 31 | (-) 3073 | 0.004743 |
| 1 2 3 1 | 18 1 1 4 | 76 31 | (-) 3076 | -0.011103 |
| 1 2 3 1 | 19 1 1 4 | 77 31 | (-) 3077 | -0.006318 |
| 1 2 3 1 | 18 1 2 4 | 97 31 | (+) 3097 | -0.007882 |
| 1 2 3 1 | 18 1 2 4 | 97 31 | (-) 3097 | 0.014161 |
| 1 2 3 1 | 19 1 2 4 | 98 31 | (-) 3098 | -0.004325 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.006832 |
| 3 1 1 2 | 1 5 4 1 | 31 55 | (+) 5431 | -0.007882 |
| 3 1 1 2 | 1 5 4 1 | 31 55 | (-) 5431 | -0.014161 |
| 3 1 1 2 | 1 6 4 1 | 31 56 | (-) 5531 | 0.004325 |
| 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | -0.004436 |
| 3 1 1 2 | 1 10 4 2 | 31 81 | (-) 8031 | -0.004743 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.006832 |
| 3 1 1 2 | 1 13 4 2 | 31 84 | (-) 8331 | -0.011103 |
| 3 1 1 2 | 1 14 4 2 | 31 85 | (-) 8431 | 0.006318 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | -0.006555 |
| 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | -0.009937 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | 0.006555 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | 0.003968 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | -0.006450 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | -0.012887 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | -0.009937 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | -0.005328 |
| 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | -0.004220 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | -0.004220 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | 0.007304 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.003813 |
| 4 1 1 1 | 1 20 1 4 | 1 83 | (-) 14921 | 0.004877 |
| 3 1 2 1 | 4 11 2 4 | 34 74 | (-) 14414 | 0.007409 |
| 3 1 2 1 | 5 11 2 4 | 35 74 | (+) 14415 | 0.003885 |
| 3 1 2 1 | 6 11 2 4 | 36 74 | (+) 14416 | 0.006689 |
| 3 1 2 1 | 6 11 2 4 | 36 74 | (-) 14416 | -0.006013 |
| 3 1 2 1 | 7 11 2 4 | 37 74 | (+) 14417 | 0.004640 |
| 3 1 2 1 | 7 11 2 4 | 37 74 | (-) 14417 | -0.003920 |
| 3 1 2 1 | 8 11 2 4 | 38 74 | (+) 14418 | -0.006336 |
| 3 1 2 1 | 8 11 2 4 | 38 74 | (-) 14418 | -0.008191 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.016648 |
| 3 1 2 1 | 9 12 1 4 | 29 75 | (-) 14469 | -0.005470 |
| 3 1 2 1 | 1 12 2 4 | 31 75 | (-) 14471 | -0.003996 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.006444 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005184 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.004854 |
| 2 1 3 1 | 1 11 1 4 | 41 74 | (+) 14421 | -0.004903 |
| 2 1 3 1 | 1 11 1 4 | 41 74 | (-) 14421 | 0.003586 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (+) 14435 | -0.013361 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.016999 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (+) 14437 | -0.007830 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.007708 |
| 2 1 3 1 | 8 11 2 4 | 58 74 | (+) 14438 | 0.006648 |
| 2 1 3 1 | 8 11 2 4 | 58 74 | (-) 14438 | -0.009274 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.013434 |
| 2 1 3 1 | 9 12 1 4 | 49 75 | (+) 14489 | 0.008610 |
| 2 1 3 1 | 9 12 1 4 | 49 75 | (-) 14489 | -0.005217 |
| 2 1 3 1 | 1 12 2 4 | 51 75 | (-) 14491 | 0.004994 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | 0.006478 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | -0.008749 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.005049 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.005546 |
| 2 1 3 1 | 1 19 1 4 | 41 82 | (-) 14901 | 0.003772 |
| 4 2 1 2 | 1 8 1 2 | 1 123 | (+) 17321 | -0.004903 |
| 4 2 1 2 | 1 8 1 2 | 1 123 | (-) 17321 | 0.003586 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (+) 17335 | -0.013360 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.016998 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (+) 17337 | -0.007830 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.007709 |
| 4 2 1 2 | 2 8 5 2 | 18 123 | (+) 17338 | 0.006649 |
| 4 2 1 2 | 2 8 5 2 | 18 123 | (-) 17338 | -0.009275 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.016648 |
| 4 2 1 2 | 1 9 3 2 | 9 124 | (-) 17389 | -0.005470 |
| 4 2 1 2 | 3 9 3 2 | 11 124 | (-) 17391 | -0.003996 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | 0.007304 |
| 2 2 3 2 | 4 7 2 2 | 54 122 | (-) 17314 | 0.007410 |
| 2 2 3 2 | 5 7 2 2 | 55 122 | (+) 17315 | 0.003885 |
| 2 2 3 2 | 6 7 2 2 | 56 122 | (+) 17316 | 0.006689 |
| 2 2 3 2 | 6 7 2 2 | 56 122 | (-) 17316 | -0.006013 |
| 2 2 3 2 | 7 7 2 2 | 57 122 | (+) 17317 | 0.004640 |
| 2 2 3 2 | 7 7 2 2 | 57 122 | (-) 17317 | -0.003919 |
| 2 2 3 2 | 8 7 2 2 | 58 122 | (+) 17318 | 0.006336 |
| 2 2 3 2 | 8 7 2 2 | 58 122 | (-) 17318 | 0.008191 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.013434 |
| 2 2 3 2 | 9 8 1 2 | 49 123 | (-) 17369 | -0.005217 |
| 2 2 3 2 | 1 8 2 2 | 51 123 | (-) 17371 | 0.004994 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.006444 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005184 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | 0.006478 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | -0.008749 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.005049 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.005546 |
| 4 3 1 3 | 1 6 1 1 | 1 131 | (+) 17801 | -0.008610 |
| 4 3 1 3 | 1 6 1 1 | 1 131 | (-) 17801 | 0.004877 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.004854 |
| 3 3 2 3 | 1 6 1 1 | 21 131 | (-) 17821 | 0.003772 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.003813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199209
Printed all double excitations greater than 0.003553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0863 %
Double Excitation Contribution (+/-): 0.2247 % / 0.6890 %
||T1||/||T2|| : 10.4137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.689397 |
| 3 2 | 1 2 | 31 | | -0.689397 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.021384 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2657 %
Double Excitation Contribution (+/-): 0.1990 % / 0.5353 %
||T1||/||T2|| : 11.6268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.677861 |
| 3 2 | 2 2 | 32 | | 0.677842 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004757 |
| 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | 0.003728 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004756 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005469 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | -0.003729 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005470 |
| 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | -0.004111 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | (-) 3172 | 0.003989 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | -0.008894 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | (-) 3177 | -0.003596 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.006122 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.014676 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.008253 |
| 1 2 3 1 | 1 2 2 5 | 80 42 | (-) 4180 | 0.003527 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.006095 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | (-) 4272 | 0.005315 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.006123 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.014676 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.006095 |
| 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | 0.004109 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | (-) 7932 | -0.003988 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.008255 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | (-) 7943 | -0.005315 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | -0.008895 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | (-) 8432 | 0.003597 |
| 3 1 1 2 | 2 17 5 2 | 42 88 | (-) 8742 | -0.003528 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | -0.005529 |
| 1 1 3 2 | 5 5 2 1 | 84 55 | (-) 5484 | -0.004373 |
| 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004214 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.011570 |
| 1 1 3 2 | 19 9 1 2 | 77 80 | (-) 7977 | -0.003445 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | 0.005530 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.004303 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | -0.010422 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.011569 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | 0.003538 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | 0.004074 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.004304 |
| 1 1 3 2 | 3 13 2 2 | 82 84 | (-) 8382 | -0.003441 |
| 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004215 |
| 1 1 3 2 | 14 14 1 2 | 72 85 | (-) 8472 | 0.003445 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | (-) 8976 | -0.003441 |
| 1 1 3 2 | 19 21 1 2 | 77 92 | (+) 9177 | -0.003886 |
| 1 1 3 2 | 18 21 2 2 | 97 92 | (-) 9197 | -0.004373 |
| 4 1 1 1 | 1 14 1 4 | 1 77 | (-) 14561 | -0.004153 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | -0.006699 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | -0.008613 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | (-) 14564 | -0.004594 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | -0.016022 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | 0.012549 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | 0.007037 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | 0.004310 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.004008 |
| 4 1 1 1 | 2 15 4 4 | 14 78 | (-) 14634 | -0.003553 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.005445 |
| 4 1 1 1 | 4 17 4 4 | 16 80 | (-) 14756 | -0.003533 |
| 4 1 1 1 | 2 21 4 4 | 14 84 | (-) 14994 | 0.003797 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.003632 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.004419 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.007492 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | 0.007458 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.005703 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.005227 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | (-) 14586 | -0.003619 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | (-) 14592 | -0.003819 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | (-) 14776 | -0.005292 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.004065 |
| 3 1 2 1 | 7 1 1 5 | 27 85 | (-) 15067 | -0.003502 |
| 3 1 2 1 | 10 5 1 5 | 30 89 | (-) 15310 | 0.003847 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | -0.003679 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | -0.004074 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.006005 |
| 2 1 3 1 | 8 12 1 4 | 48 75 | (+) 14488 | -0.003523 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | 0.003861 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.011875 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | (-) 14612 | 0.003752 |
| 2 1 3 1 | 4 14 2 4 | 54 77 | (-) 14614 | -0.003517 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.003970 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | 0.008928 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | -0.013897 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.004639 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.006835 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | 0.004773 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | -0.003678 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.004417 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | 0.003861 |
| 3 2 2 2 | 1 10 1 2 | 21 125 | (-) 17461 | -0.004153 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | 0.006699 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.008613 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | (-) 17464 | -0.004594 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | -0.016025 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | 0.012550 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | -0.004072 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.007493 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | 0.007458 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.005701 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.005227 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | (-) 17486 | -0.003619 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | (-) 17492 | 0.003819 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.006005 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | 0.007036 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | 0.004310 |
| 4 3 1 3 | 2 1 4 1 | 14 126 | (-) 17514 | -0.003553 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.005446 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | 0.008928 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | -0.013897 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.004640 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.006835 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | 0.004774 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.003633 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.011874 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | (-) 17532 | 0.003752 |
| 3 3 2 3 | 4 1 2 1 | 34 126 | (-) 17534 | -0.003518 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.003970 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | (+) 17656 | 0.003523 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | (-) 17656 | -0.005292 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.004008 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.004065 |
| 3 3 2 3 | 4 7 2 1 | 34 132 | (-) 17894 | 0.003797 |
| 3 3 2 3 | 7 8 1 1 | 27 133 | (-) 17947 | -0.003502 |
| 2 3 3 3 | 6 3 2 1 | 56 128 | (-) 17676 | -0.003533 |
| 2 3 3 3 | 10 2 1 2 | 50 137 | (-) 18210 | 0.003847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.199264
Printed all double excitations greater than 0.003428
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -460.3179219519956860
Iter. 1: Coupled cluster CCSD energy : -460.3308743116396045
Iter. 2: Coupled cluster CCSD energy : -460.3365316452645288
Iter. 3: Coupled cluster CCSD energy : -460.3364144405455249
Iter. 4: Coupled cluster CCSD energy : -460.3364522145179762
Iter. 5: Coupled cluster CCSD energy : -460.3364619773496997
Iter. 6: Coupled cluster CCSD energy : -460.3364623583094044
Iter. 7: Coupled cluster CCSD energy : -460.3364623361551367
Iter. 8: Coupled cluster CCSD energy : -460.3364625682622204
Iter. 9: Coupled cluster CCSD energy : -460.3364624923790984
Iter. 10: Coupled cluster CCSD energy : -460.3364624768180420
Iter. 11: Coupled cluster CCSD energy : -460.3364624726966667
CCSD energy converged to within 0.10D-07 is -460.336462472697
Final 2-norm of the CC vector function: 3.35387039D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0672259617
Total RSTAR energy: -460.3179219520
Total CCSD energy: -460.3364624727
+--------------------------------------------+
! 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: 22660
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 0.3790508634 10.3144986780
2 0.5937995732 16.1581083294
3 0.5960698309 16.2198851858
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.957411609338692
@@ 1 2 -459.742662899520553
@@ 1 3 -459.740392641753317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0977 %
Double Excitation Contribution : 4.9023 %
||T1||/||T2|| : 4.4044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.945740 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.103412 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.047661 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.049631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.195036
Printed all double excitations greater than 0.044282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1179 %
Double Excitation Contribution : 3.8821 %
||T1||/||T2|| : 4.9759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.683362 |
| 3 3 | 1 2 | 136 | | 0.683362 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.042043 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.042043 |
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.049282 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.049282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196079
Printed all double excitations greater than 0.039406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8490 %
Double Excitation Contribution : 8.1510 %
||T1||/||T2|| : 3.3568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.842363 |
| 1 1 | 3 5 | 87 | | 0.241426 |
| 2 2 | 2 2 | 117 | | -0.231792 |
| 3 3 | 2 2 | 137 | | -0.231792 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.090100 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.148297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.191676
Printed all double excitations greater than 0.057100
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
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 0.2300529830 6.2600601086
2 0.5467271924 14.8772036911
3 0.5500229938 14.9668870079
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.106409489714622
@@ 1 2 -459.789735280272851
@@ 1 3 -459.786439478924024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3175 %
Double Excitation Contribution (+/-): 0.1377 % / 0.5448 %
||T1||/||T2|| : 12.0628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.946314 |
| 1 1 | 2 5 | 86 | | 0.250854 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.018356 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.020903 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.018226 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.018226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199316
Printed all double excitations greater than 0.016523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1170 %
Double Excitation Contribution (+/-): 0.2302 % / 0.6528 %
||T1||/||T2|| : 10.5947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.285307 |
| 2 2 | 1 2 | 116 | | 0.633664 |
| 3 3 | 1 2 | 136 | | 0.633667 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.026502 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.026502 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.024380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0225 %
Double Excitation Contribution (+/-): 0.2001 % / 0.7774 %
||T1||/||T2|| : 10.0647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | -0.210633 |
| 1 1 | 2 5 | 86 | | 0.867580 |
| 2 2 | 1 2 | 116 | | -0.223634 |
| 3 3 | 1 2 | 136 | | -0.223650 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.024801 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.020034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019774
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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 0.1988153086 5.4100397500
2 0.4773514973 12.9893949970
3 0.5446372026 14.8203321739
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.137647164066550
@@ 2 2 -459.859110975368537
@@ 2 3 -459.791825270137281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1617 %
Double Excitation Contribution : 7.8383 %
||T1||/||T2|| : 3.4290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.936763 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.058584 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.179662 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.069494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.192002
Printed all double excitations greater than 0.055994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9169 %
Double Excitation Contribution : 6.0831 %
||T1||/||T2|| : 3.9293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.921474 |
| 1 2 | 3 2 | 74 | | 0.212136 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.049997 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.126994 |
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | -0.052298 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.074327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.193821
Printed all double excitations greater than 0.049328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4507 %
Double Excitation Contribution : 4.5493 %
||T1||/||T2|| : 4.5805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 74 | | 0.950500 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.056701 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.078977 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.050846 |
| 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | 0.042739 |
| 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | -0.042739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.195398
Printed all double excitations greater than 0.042658
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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 0.1808026826 4.9198912633
2 0.4605221426 12.5314449589
3 0.5288078402 14.3895933122
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.155659790063169
@@ 2 2 -459.875940330118851
@@ 2 3 -459.807654632522372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2391 %
Double Excitation Contribution (+/-): 0.1634 % / 1.5975 %
||T1||/||T2|| : 7.4693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.960438 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.027288 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.077328 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.034023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.198231
Printed all double excitations greater than 0.026540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3739 %
Double Excitation Contribution (+/-): 0.3186 % / 1.3075 %
||T1||/||T2|| : 7.7779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.906501 |
| 1 2 | 3 2 | 74 | | 0.315806 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.035826 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.062802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198367
Printed all double excitations greater than 0.025504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6282 %
Double Excitation Contribution (+/-): 0.2447 % / 1.1271 %
||T1||/||T2|| : 8.4791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.288313 |
| 1 2 | 3 2 | 74 | | 0.936305 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.042335 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.029650 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.025784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198623
Printed all double excitations greater than 0.023425
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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 0.1988153086 5.4100397500
2 0.4773514973 12.9893949970
3 0.5446372026 14.8203321739
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.137647164066550
@@ 3 2 -459.859110975368537
@@ 3 3 -459.791825270137281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1617 %
Double Excitation Contribution : 7.8383 %
||T1||/||T2|| : 3.4290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.936763 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.058584 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.179662 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.069494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.192002
Printed all double excitations greater than 0.055994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9169 %
Double Excitation Contribution : 6.0831 %
||T1||/||T2|| : 3.9293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.921474 |
| 1 3 | 3 2 | 82 | | 0.212136 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.049997 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.074327 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.126994 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | -0.052298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.193821
Printed all double excitations greater than 0.049328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4507 %
Double Excitation Contribution : 4.5493 %
||T1||/||T2|| : 4.5805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 82 | | 0.950500 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | -0.042739 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.056701 |
| 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | -0.042739 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.050846 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.078977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.195398
Printed all double excitations greater than 0.042658
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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 0.1808026826 4.9198912633
2 0.4605221426 12.5314449589
3 0.5288078402 14.3895933122
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.155659790063169
@@ 3 2 -459.875940330118851
@@ 3 3 -459.807654632522372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2391 %
Double Excitation Contribution (+/-): 0.1634 % / 1.5975 %
||T1||/||T2|| : 7.4693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.960438 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.077328 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.034023 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.027288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.198231
Printed all double excitations greater than 0.026540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3739 %
Double Excitation Contribution (+/-): 0.3186 % / 1.3075 %
||T1||/||T2|| : 7.7779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.906501 |
| 1 3 | 3 2 | 82 | | 0.315806 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.035826 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.062802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198367
Printed all double excitations greater than 0.025504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6282 %
Double Excitation Contribution (+/-): 0.2447 % / 1.1271 %
||T1||/||T2|| : 8.4791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.288313 |
| 1 3 | 3 2 | 82 | | 0.936305 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.042335 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.025784 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.029650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198623
Printed all double excitations greater than 0.023425
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
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 0.5937996705 16.1581109782
2 0.5950127835 16.1911214607
3 0.6436201226 17.5137944415
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.742662802178302
@@ 4 2 -459.741449689230365
@@ 4 3 -459.692842350091212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5199 %
Double Excitation Contribution : 4.4801 %
||T1||/||T2|| : 4.6175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.681233 |
| 3 2 | 1 2 | 31 | | 0.681233 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.054870 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.043385 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.054870 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.043385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.195469
Printed all double excitations greater than 0.042332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7230 %
Double Excitation Contribution : 4.2770 %
||T1||/||T2|| : 4.7308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.675380 |
| 3 2 | 1 2 | 31 | | -0.675380 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | 0.043038 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.043038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.195676
Printed all double excitations greater than 0.041362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4794 %
Double Excitation Contribution : 4.5206 %
||T1||/||T2|| : 4.5958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | -0.670634 |
| 3 2 | 2 2 | 32 | | 0.670629 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.043158 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | -0.043158 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.043158 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | -0.043158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.195427
Printed all double excitations greater than 0.042523
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
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 0.5747812008 15.6405920923
2 0.5963643190 16.2278986125
3 0.6189624215 16.8428242618
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.761681271873840
@@ 4 2 -459.740098153731310
@@ 4 3 -459.717500051237835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9297 %
Double Excitation Contribution (+/-): 0.1945 % / 0.8758 %
||T1||/||T2|| : 9.6141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.683532 |
| 3 2 | 1 2 | 31 | | 0.683532 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.022207 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.022207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6007 %
Double Excitation Contribution (+/-): 0.2017 % / 1.1976 %
||T1||/||T2|| : 8.3944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.689374 |
| 3 2 | 1 2 | 31 | | -0.689374 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.028991 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.026250 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.026250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8764 %
Double Excitation Contribution (+/-): 0.1581 % / 0.9655 %
||T1||/||T2|| : 9.3809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.676516 |
| 3 2 | 2 2 | 32 | | 0.676516 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.024087 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.024087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.198873
Printed all double excitations greater than 0.021200
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -460.3364624726966667
Iter. 1: Coupled cluster CC3 energy : -460.3454702379932542
Iter. 2: Coupled cluster CC3 energy : -460.3458677487903401
Iter. 3: Coupled cluster CC3 energy : -460.3461036812743714
Iter. 4: Coupled cluster CC3 energy : -460.3461206369997285
Iter. 5: Coupled cluster CC3 energy : -460.3461145530520184
Iter. 6: Coupled cluster CC3 energy : -460.3461143340175568
Iter. 7: Coupled cluster CC3 energy : -460.3461144015186619
Iter. 8: Coupled cluster CC3 energy : -460.3461142382034268
Iter. 9: Coupled cluster CC3 energy : -460.3461142326476647
CC3 energy converged to within 0.10D-07 is -460.346114232648
Final 2-norm of the CC vector function: 7.09984159D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0672259617
Total RSTAR energy: -460.3364624727
Total CC3 energy: -460.3461142326
+--------------------------------------------+
! 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: 22660
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= 0.596070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3747647628 10.1978679493
2 0.5734213038 15.6035874118
3 0.5800017740 15.7826511136
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.971349469832148
@@ 1 2 -459.772692928849324
@@ 1 3 -459.766112458690714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0885 %
Double Excitation Contribution : 5.9115 %
||T1||/||T2|| : 3.9895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.941957 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.122291 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.051279 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.049288 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.049629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.193998
Printed all double excitations greater than 0.048627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.2181 %
Double Excitation Contribution : 52.7819 %
||T1||/||T2|| : 0.9458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | -0.517737 |
| 1 1 | 2 5 | 86 | | 0.307351 |
| 2 2 | 2 2 | 117 | | -0.148034 |
| 3 3 | 2 2 | 137 | | -0.148034 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.284405 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.224482 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.321153 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.321153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8625
Printed all single excitations greater than 0.137431
Printed all double excitations greater than 0.145302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9143 %
Double Excitation Contribution : 83.0857 %
||T1||/||T2|| : 0.4512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.284279 |
| 3 3 | 1 2 | 136 | | -0.284279 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.553082 |
| 1 1 2 2 | 2 1 2 2 | 73 72 | 13285 | 0.190972 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.553082 |
| 1 1 3 3 | 2 1 2 2 | 81 80 | 18955 | -0.190972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9200
Printed all single excitations greater than 0.082254
Printed all double excitations greater than 0.182303
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= 0.580002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374811 10.199126
2 0.573804 15.613995
3 0.580752 15.803075
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= 0.580752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374809 10.199079
2 0.573792 15.613662
3 0.580726 15.802346
Converged root to diff. 0.000027 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.765388695770696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0945 %
Double Excitation Contribution : 5.9055 %
||T1||/||T2|| : 3.9917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.941985 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.122197 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.051260 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.049272 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.049631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.194005
Printed all double excitations greater than 0.048603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.5343 %
Double Excitation Contribution : 52.4657 %
||T1||/||T2|| : 0.9518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | -0.518086 |
| 1 1 | 2 5 | 86 | | 0.310768 |
| 2 2 | 2 2 | 117 | | -0.149067 |
| 3 3 | 2 2 | 137 | | -0.149067 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.283787 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.224816 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.319272 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.319272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8628
Printed all single excitations greater than 0.137890
Printed all double excitations greater than 0.144866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.6845 %
Double Excitation Contribution : 81.3155 %
||T1||/||T2|| : 0.4794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.299852 |
| 3 3 | 1 2 | 136 | | -0.299852 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.546448 |
| 1 1 2 2 | 2 1 2 2 | 73 72 | 13285 | 0.189655 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.546448 |
| 1 1 3 3 | 2 1 2 2 | 81 80 | 18955 | -0.189655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9214
Printed all single excitations greater than 0.086451
Printed all double excitations greater than 0.180350
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= 0.573792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374826 10.199526
2 0.573949 15.617949
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= 0.573949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374825 10.199516
2 0.573947 15.617880
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.772167676203878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0956 %
Double Excitation Contribution : 5.9044 %
||T1||/||T2|| : 3.9920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.941993 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.122176 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.051262 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.049269 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.049635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.194006
Printed all double excitations greater than 0.048598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.6590 %
Double Excitation Contribution : 52.3410 %
||T1||/||T2|| : 0.9542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | -0.518256 |
| 1 1 | 2 5 | 86 | | 0.312077 |
| 2 2 | 2 2 | 117 | | -0.149425 |
| 3 3 | 2 2 | 137 | | -0.149425 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.283623 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.224955 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.318503 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.318503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8629
Printed all single excitations greater than 0.138071
Printed all double excitations greater than 0.144694
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.374825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375367 10.214257
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.375367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375366 10.214228
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.970748237543319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1761 %
Double Excitation Contribution : 5.8239 %
||T1||/||T2|| : 4.0213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.942320 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.120694 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.051015 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.048907 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.049710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.194089
Printed all double excitations greater than 0.048266
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
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= 0.550023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2308062155 6.2805566089
2 0.5457906958 14.8517203228
3 0.5488094489 14.9338647726
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.115308017116092
@@ 1 2 -459.800323536804967
@@ 1 3 -459.797304783730112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2182 %
Double Excitation Contribution (+/-): 0.1577 % / 0.6241 %
||T1||/||T2|| : 11.2657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.946355 |
| 1 1 | 2 5 | 86 | | 0.249762 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020759 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.022928 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.019857 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.019857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9128 %
Double Excitation Contribution (+/-): 0.2712 % / 0.8160 %
||T1||/||T2|| : 9.5384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.334844 |
| 2 2 | 1 2 | 116 | | 0.619054 |
| 3 3 | 1 2 | 136 | | 0.619055 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.032197 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.032197 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.026538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8023 %
Double Excitation Contribution (+/-): 0.2490 % / 0.9487 %
||T1||/||T2|| : 9.0827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | -0.202268 |
| 1 1 | 2 5 | 86 | | 0.845394 |
| 2 2 | 1 2 | 116 | | -0.253231 |
| 3 3 | 1 2 | 136 | | -0.253239 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.028101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021888
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= 0.548809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230806 6.280559
2 0.545790 14.851709
3 0.548810 14.933874
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 -459.797304449779062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2182 %
Double Excitation Contribution (+/-): 0.1577 % / 0.6240 %
||T1||/||T2|| : 11.2657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.946355 |
| 1 1 | 2 5 | 86 | | 0.249762 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020759 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.022928 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.019857 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.019857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9128 %
Double Excitation Contribution (+/-): 0.2712 % / 0.8160 %
||T1||/||T2|| : 9.5384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.334787 |
| 2 2 | 1 2 | 116 | | 0.619073 |
| 3 3 | 1 2 | 136 | | 0.619074 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.032196 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.032196 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.026538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8023 %
Double Excitation Contribution (+/-): 0.2490 % / 0.9487 %
||T1||/||T2|| : 9.0826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | -0.202281 |
| 1 1 | 2 5 | 86 | | 0.845427 |
| 2 2 | 1 2 | 116 | | -0.253163 |
| 3 3 | 1 2 | 136 | | -0.253171 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.028102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021888
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= 0.545790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230807 6.280565
2 0.545789 14.851681
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.800324992931678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2182 %
Double Excitation Contribution (+/-): 0.1577 % / 0.6240 %
||T1||/||T2|| : 11.2657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.946355 |
| 1 1 | 2 5 | 86 | | 0.249763 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020759 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.022928 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.019857 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.019857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9128 %
Double Excitation Contribution (+/-): 0.2712 % / 0.8160 %
||T1||/||T2|| : 9.5384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.334788 |
| 2 2 | 1 2 | 116 | | 0.619073 |
| 3 3 | 1 2 | 136 | | 0.619074 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.032196 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.032196 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.026538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020854
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231041 6.286932
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231040 6.286931
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.115073754466891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2288 %
Double Excitation Contribution (+/-): 0.1555 % / 0.6157 %
||T1||/||T2|| : 11.3434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.946363 |
| 1 1 | 2 5 | 86 | | 0.249856 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020452 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.022711 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.019706 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.019706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017563
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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= 0.544637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1925037461 5.2382933975
2 0.4737716930 12.8919835662
3 0.5418307439 14.7439645479
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.153610486530226
@@ 2 2 -459.872342539641579
@@ 2 3 -459.804283488788371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8861 %
Double Excitation Contribution : 10.1139 %
||T1||/||T2|| : 2.9812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.924013 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.063609 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.216974 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.079580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.189617
Printed all double excitations greater than 0.063605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9763 %
Double Excitation Contribution : 8.0237 %
||T1||/||T2|| : 3.3857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.911802 |
| 1 2 | 3 2 | 74 | | 0.204650 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.056851 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.161517 |
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | -0.061190 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.085449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.191809
Printed all double excitations greater than 0.056652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8597 %
Double Excitation Contribution : 6.1403 %
||T1||/||T2|| : 3.9097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.194066 |
| 1 2 | 3 2 | 74 | | 0.942633 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.108265 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.086632 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.057788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.193762
Printed all double excitations greater than 0.049559
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= 0.541831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192512 5.238514
2 0.473770 12.891949
3 0.541833 14.744018
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.804281527552916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8862 %
Double Excitation Contribution : 10.1138 %
||T1||/||T2|| : 2.9812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.924016 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.063609 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.216973 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.079579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.189617
Printed all double excitations greater than 0.063604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9762 %
Double Excitation Contribution : 8.0238 %
||T1||/||T2|| : 3.3857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.911808 |
| 1 2 | 3 2 | 74 | | 0.204638 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.056852 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.161519 |
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | -0.061191 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.085449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.191808
Printed all double excitations greater than 0.056653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8597 %
Double Excitation Contribution : 6.1403 %
||T1||/||T2|| : 3.9097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.194031 |
| 1 2 | 3 2 | 74 | | 0.942641 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.108266 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.086633 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.057788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.193762
Printed all double excitations greater than 0.049559
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= 0.473770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192731 5.244487
2 0.473859 12.894349
Converged root to diff. -0.000088 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.872255614123446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9617 %
Double Excitation Contribution : 10.0383 %
||T1||/||T2|| : 2.9936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.924454 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.063493 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.215748 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.079302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.189696
Printed all double excitations greater than 0.063367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0450 %
Double Excitation Contribution : 7.9550 %
||T1||/||T2|| : 3.4016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.912215 |
| 1 2 | 3 2 | 74 | | 0.204683 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.056775 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.160224 |
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | -0.060945 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.085033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.191880
Printed all double excitations greater than 0.056409
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193557 5.266965
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.193557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193555 5.266911
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.152558802618444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2148 %
Double Excitation Contribution : 9.7852 %
||T1||/||T2|| : 3.0364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.925920 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.063070 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.211620 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.078359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.189963
Printed all double excitations greater than 0.062562
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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= 0.528808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1765431391 4.8039831873
2 0.4578544870 12.4588543581
3 0.5252856995 14.2937509889
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.169571093562297
@@ 2 2 -459.888259745645712
@@ 2 3 -459.820828533153815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7367 %
Double Excitation Contribution (+/-): 0.1958 % / 2.0675 %
||T1||/||T2|| : 6.5713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.957181 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.030952 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.094278 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.038993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.197724
Printed all double excitations greater than 0.030089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7074 %
Double Excitation Contribution (+/-): 0.4872 % / 1.8054 %
||T1||/||T2|| : 6.5283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.904068 |
| 1 2 | 3 2 | 74 | | 0.311508 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.049192 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.081083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0623 %
Double Excitation Contribution (+/-): 0.2900 % / 2.6477 %
||T1||/||T2|| : 5.7480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.301159 |
| 1 2 | 3 2 | 74 | | 0.921233 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.120919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197040
Printed all double excitations greater than 0.034280
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= 0.525286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176543 4.803983
2 0.457846 12.458618
3 0.525284 14.293700
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.820830422793961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7367 %
Double Excitation Contribution (+/-): 0.1958 % / 2.0675 %
||T1||/||T2|| : 6.5714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.957183 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.030952 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.094277 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.038993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.197724
Printed all double excitations greater than 0.030089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7074 %
Double Excitation Contribution (+/-): 0.4872 % / 1.8054 %
||T1||/||T2|| : 6.5283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.904091 |
| 1 2 | 3 2 | 74 | | 0.311450 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.049193 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.081084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0623 %
Double Excitation Contribution (+/-): 0.2900 % / 2.6477 %
||T1||/||T2|| : 5.7480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.301076 |
| 1 2 | 3 2 | 74 | | 0.921262 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.120921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197040
Printed all double excitations greater than 0.034280
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= 0.457846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176713 4.808616
2 0.457921 12.460672
Converged root to diff. -0.000075 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.888192931667618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7542 %
Double Excitation Contribution (+/-): 0.1947 % / 2.0512 %
||T1||/||T2|| : 6.5975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.957314 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.030796 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.093687 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.038864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.197741
Printed all double excitations greater than 0.029972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7333 %
Double Excitation Contribution (+/-): 0.4796 % / 1.7870 %
||T1||/||T2|| : 6.5664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.904288 |
| 1 2 | 3 2 | 74 | | 0.311397 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.048618 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.080408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197720
Printed all double excitations greater than 0.030111
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177340 4.825658
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177340 4.825654
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.168774702581402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8124 %
Double Excitation Contribution (+/-): 0.1910 % / 1.9966 %
||T1||/||T2|| : 6.6868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.957741 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.030299 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.091723 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.038386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.197800
Printed all double excitations greater than 0.029581
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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= 0.544637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1925037461 5.2382933975
2 0.4737716930 12.8919835662
3 0.5418307439 14.7439645479
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.153610486530226
@@ 3 2 -459.872342539641579
@@ 3 3 -459.804283488788428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8861 %
Double Excitation Contribution : 10.1139 %
||T1||/||T2|| : 2.9812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.924013 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.063609 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.216974 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.079580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.189617
Printed all double excitations greater than 0.063605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9763 %
Double Excitation Contribution : 8.0237 %
||T1||/||T2|| : 3.3857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.911802 |
| 1 3 | 3 2 | 82 | | 0.204650 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.056851 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.085449 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.161517 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | -0.061190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.191809
Printed all double excitations greater than 0.056652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8597 %
Double Excitation Contribution : 6.1403 %
||T1||/||T2|| : 3.9097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.194066 |
| 1 3 | 3 2 | 82 | | 0.942633 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.108265 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.057788 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.086632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.193762
Printed all double excitations greater than 0.049559
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= 0.541831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192512 5.238514
2 0.473770 12.891949
3 0.541833 14.744018
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.804281527552916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8862 %
Double Excitation Contribution : 10.1138 %
||T1||/||T2|| : 2.9812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.924016 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.063609 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.216973 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.079579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.189617
Printed all double excitations greater than 0.063604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9762 %
Double Excitation Contribution : 8.0238 %
||T1||/||T2|| : 3.3857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.911808 |
| 1 3 | 3 2 | 82 | | 0.204638 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.056852 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.085449 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.161519 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | -0.061191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.191808
Printed all double excitations greater than 0.056653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8597 %
Double Excitation Contribution : 6.1403 %
||T1||/||T2|| : 3.9097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.194031 |
| 1 3 | 3 2 | 82 | | 0.942641 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.108266 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.057788 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.086633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.193762
Printed all double excitations greater than 0.049559
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= 0.473770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192731 5.244487
2 0.473859 12.894349
Converged root to diff. -0.000088 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.872255614123446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9617 %
Double Excitation Contribution : 10.0383 %
||T1||/||T2|| : 2.9936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.924454 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.063493 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.215748 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.079302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.189696
Printed all double excitations greater than 0.063367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0450 %
Double Excitation Contribution : 7.9550 %
||T1||/||T2|| : 3.4016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.912215 |
| 1 3 | 3 2 | 82 | | 0.204683 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.056775 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.085033 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.160224 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | -0.060945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.191880
Printed all double excitations greater than 0.056409
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193557 5.266965
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.193557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193555 5.266911
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.152558802618501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2148 %
Double Excitation Contribution : 9.7852 %
||T1||/||T2|| : 3.0364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.925920 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.063070 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.211620 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.078359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.189963
Printed all double excitations greater than 0.062562
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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= 0.528808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1765431391 4.8039831873
2 0.4578544870 12.4588543581
3 0.5252856995 14.2937509889
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.169571093562297
@@ 3 2 -459.888259745645712
@@ 3 3 -459.820828533153872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7367 %
Double Excitation Contribution (+/-): 0.1958 % / 2.0675 %
||T1||/||T2|| : 6.5713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.957181 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.094278 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.038993 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.030952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.197724
Printed all double excitations greater than 0.030089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7074 %
Double Excitation Contribution (+/-): 0.4872 % / 1.8054 %
||T1||/||T2|| : 6.5283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.904068 |
| 1 3 | 3 2 | 82 | | 0.311508 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.049192 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.081083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0623 %
Double Excitation Contribution (+/-): 0.2900 % / 2.6477 %
||T1||/||T2|| : 5.7480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.301159 |
| 1 3 | 3 2 | 82 | | 0.921233 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.120919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197040
Printed all double excitations greater than 0.034280
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= 0.525286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176543 4.803983
2 0.457846 12.458618
3 0.525284 14.293700
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.820830422794018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7367 %
Double Excitation Contribution (+/-): 0.1958 % / 2.0675 %
||T1||/||T2|| : 6.5714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.957183 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.094277 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.038993 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.030952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.197724
Printed all double excitations greater than 0.030089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7074 %
Double Excitation Contribution (+/-): 0.4872 % / 1.8054 %
||T1||/||T2|| : 6.5283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.904091 |
| 1 3 | 3 2 | 82 | | 0.311450 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.049193 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.081084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0623 %
Double Excitation Contribution (+/-): 0.2900 % / 2.6477 %
||T1||/||T2|| : 5.7480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.301076 |
| 1 3 | 3 2 | 82 | | 0.921262 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.120921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197040
Printed all double excitations greater than 0.034280
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= 0.457846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176713 4.808616
2 0.457921 12.460672
Converged root to diff. -0.000075 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.888192931667618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7542 %
Double Excitation Contribution (+/-): 0.1947 % / 2.0512 %
||T1||/||T2|| : 6.5975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.957314 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.093687 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.038864 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.030796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.197741
Printed all double excitations greater than 0.029972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7333 %
Double Excitation Contribution (+/-): 0.4796 % / 1.7870 %
||T1||/||T2|| : 6.5664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.904288 |
| 1 3 | 3 2 | 82 | | 0.311397 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.048618 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.080408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197720
Printed all double excitations greater than 0.030111
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177340 4.825658
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177340 4.825654
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.168774702581402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8124 %
Double Excitation Contribution (+/-): 0.1910 % / 1.9966 %
||T1||/||T2|| : 6.6868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.957741 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.091723 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.038386 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.030299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.197800
Printed all double excitations greater than 0.029581
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
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= 0.643620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5776512617 15.7186904204
2 0.5929467957 16.1349030737
3 0.5930992601 16.1390518418
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.768462970988480
@@ 4 2 -459.753167436952367
@@ 4 3 -459.753014972528263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7058 %
Double Excitation Contribution : 92.2942 %
||T1||/||T2|| : 0.2889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.189439 |
| 3 2 | 1 2 | 31 | | -0.189439 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.885008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9247
Printed all single excitations greater than 0.055519
Printed all double excitations greater than 0.192140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5162 %
Double Excitation Contribution : 10.4838 %
||T1||/||T2|| : 2.9221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.654894 |
| 3 2 | 1 2 | 31 | | 0.654894 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.219289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.189226
Printed all double excitations greater than 0.064757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8122 %
Double Excitation Contribution : 5.1878 %
||T1||/||T2|| : 4.2750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.672637 |
| 3 2 | 1 2 | 31 | | -0.672637 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.045769 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | 0.053361 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.045769 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.053361 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.045769 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.045769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.194743
Printed all double excitations greater than 0.045553
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= 0.593099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580142 15.786476
2 0.593143 16.140252
3 0.593211 16.142087
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= 0.593211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580137 15.786333
2 0.593143 16.140250
3 0.593210 16.142071
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.752904028097987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6678 %
Double Excitation Contribution : 89.3322 %
||T1||/||T2|| : 0.3456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.225922 |
| 3 2 | 1 2 | 31 | | -0.225922 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.868760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9256
Printed all single excitations greater than 0.065323
Printed all double excitations greater than 0.189031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8320 %
Double Excitation Contribution : 5.1680 %
||T1||/||T2|| : 4.2837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.672708 |
| 3 2 | 1 2 | 31 | | -0.672708 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.045652 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | 0.053115 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.045652 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.053115 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.045652 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.045652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.194763
Printed all double excitations greater than 0.045466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4285 %
Double Excitation Contribution : 12.5715 %
||T1||/||T2|| : 2.6371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.646237 |
| 3 2 | 1 2 | 31 | | 0.646237 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.259246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.187006
Printed all double excitations greater than 0.070913
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= 0.593143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580140 15.786418
2 0.593143 16.140251
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 -459.752970899665172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6678 %
Double Excitation Contribution : 89.3322 %
||T1||/||T2|| : 0.3456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.225922 |
| 3 2 | 1 2 | 31 | | -0.225922 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.868760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9256
Printed all single excitations greater than 0.065323
Printed all double excitations greater than 0.189031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8320 %
Double Excitation Contribution : 5.1680 %
||T1||/||T2|| : 4.2837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.672708 |
| 3 2 | 1 2 | 31 | | -0.672708 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.045652 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | 0.053115 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.045652 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.053115 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.045652 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.045652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.194763
Printed all double excitations greater than 0.045466
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.580140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580746 15.802902
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.580746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580718 15.802154
Converged root to diff. 0.000028 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.765395752311633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.6495 %
Double Excitation Contribution : 88.3505 %
||T1||/||T2|| : 0.3631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.236761 |
| 3 2 | 1 2 | 31 | | -0.236761 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.863398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9260
Printed all single excitations greater than 0.068263
Printed all double excitations greater than 0.187990
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
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= 0.618962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5283772852 14.3778773164
2 0.5733142806 15.6006751622
3 0.5953330492 16.1998363335
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.817736947410424
@@ 4 2 -459.772799952057994
@@ 4 3 -459.750781183489835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7083 %
Double Excitation Contribution (+/-): 0.3136 % / 96.9781 %
||T1||/||T2|| : 0.1668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.090159 |
| 2 3 | 2 2 | 52 | | 0.069974 |
| 3 2 | 1 2 | 31 | | 0.090159 |
| 3 2 | 2 2 | 32 | | -0.069974 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.911031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9252
Printed all single excitations greater than 0.032914
Printed all double excitations greater than 0.197273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6871 %
Double Excitation Contribution (+/-): 0.2401 % / 1.0728 %
||T1||/||T2|| : 8.6700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.684032 |
| 3 2 | 1 2 | 31 | | 0.684032 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.027268 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.027268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.022916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3477 %
Double Excitation Contribution (+/-): 0.2743 % / 1.3779 %
||T1||/||T2|| : 7.7151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686416 |
| 3 2 | 1 2 | 31 | | -0.686416 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028147 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | -0.027634 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.027634 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198341
Printed all double excitations greater than 0.025708
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= 0.595333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.529671 14.413087
2 0.573331 15.601124
3 0.595361 16.200597
Converged root to diff. -0.000028 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.750753213794439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8113 %
Double Excitation Contribution (+/-): 0.3148 % / 96.8739 %
||T1||/||T2|| : 0.1701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.092570 |
| 2 3 | 2 2 | 52 | | 0.070463 |
| 3 2 | 1 2 | 31 | | 0.092570 |
| 3 2 | 2 2 | 32 | | -0.070463 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.910098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9248
Printed all single excitations greater than 0.033534
Printed all double excitations greater than 0.197169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6891 %
Double Excitation Contribution (+/-): 0.2396 % / 1.0713 %
||T1||/||T2|| : 8.6766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.684038 |
| 3 2 | 1 2 | 31 | | 0.684038 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.027239 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.027239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.022899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3483 %
Double Excitation Contribution (+/-): 0.2737 % / 1.3779 %
||T1||/||T2|| : 7.7166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686400 |
| 3 2 | 1 2 | 31 | | -0.686400 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028120 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | -0.027601 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.027601 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198341
Printed all double excitations greater than 0.025703
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= 0.573331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530847 14.445093
2 0.573352 15.601713
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.772761803382252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9157 %
Double Excitation Contribution (+/-): 0.3157 % / 96.7686 %
||T1||/||T2|| : 0.1733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.094826 |
| 2 3 | 2 2 | 52 | | 0.071113 |
| 3 2 | 1 2 | 31 | | 0.094826 |
| 3 2 | 2 2 | 32 | | -0.071113 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.909215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9245
Printed all single excitations greater than 0.034151
Printed all double excitations greater than 0.197063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6917 %
Double Excitation Contribution (+/-): 0.2391 % / 1.0693 %
||T1||/||T2|| : 8.6852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.684045 |
| 3 2 | 1 2 | 31 | | 0.684045 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.027187 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.027187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022877
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.530847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.533034 14.504606
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.533034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532928 14.501707
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.532928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532933 14.501848
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.813181090982027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1182 %
Double Excitation Contribution (+/-): 0.3174 % / 96.5644 %
||T1||/||T2|| : 0.1794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.099263 |
| 2 3 | 2 2 | 52 | | 0.072086 |
| 3 2 | 1 2 | 31 | | 0.099263 |
| 3 2 | 2 2 | 32 | | -0.072086 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.907515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9239
Printed all single excitations greater than 0.035317
Printed all double excitations greater than 0.196857
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0672259617
Total MP2 energy: -460.3166794738
Total CC2 energy: -460.3179219520
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3811773 | 10.37236 | 83658.755 | 97.08 |
| ^1A1 | 2 | 0.5993285 | 16.30856 | 131537.391 | 97.50 |
| ^1A1 | 3 | 0.6025087 | 16.39510 | 132235.378 | 96.74 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2308701 | 6.28230 | 50670.134 | 99.50 |
| ^3A1 | 2 | 0.5493318 | 14.94808 | 120564.397 | 99.34 |
| ^3A1 | 3 | 0.5517786 | 15.01466 | 121101.409 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2056440 | 5.59586 | 45133.639 | 95.76 |
| ^1B1 | 2 | 0.4795170 | 13.04832 | 105241.805 | 95.61 |
| ^1B1 | 3 | 0.5484405 | 14.92382 | 120368.771 | 96.75 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1847464 | 5.02721 | 40547.152 | 98.94 |
| ^3B1 | 2 | 0.4622887 | 12.57951 | 101460.634 | 98.70 |
| ^3B1 | 3 | 0.5315245 | 14.46352 | 116656.153 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2056440 | 5.59586 | 45133.639 | 95.76 |
| ^1B2 | 2 | 0.4795170 | 13.04832 | 105241.805 | 95.61 |
| ^1B2 | 3 | 0.5484405 | 14.92382 | 120368.771 | 96.75 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1847464 | 5.02721 | 40547.152 | 98.94 |
| ^3B2 | 2 | 0.4622887 | 12.57951 | 101460.634 | 98.70 |
| ^3B2 | 3 | 0.5315245 | 14.46352 | 116656.153 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5993283 | 16.30855 | 131537.359 | 97.10 |
| ^1A2 | 2 | 0.6010305 | 16.35487 | 131910.943 | 97.21 |
| ^1A2 | 3 | 0.6511127 | 17.71768 | 142902.713 | 97.28 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5786978 | 15.74717 | 127009.476 | 99.21 |
| ^3A2 | 2 | 0.6030485 | 16.40978 | 132353.846 | 99.09 |
| ^3A2 | 3 | 0.6240544 | 16.98138 | 136964.107 | 99.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9367446149
2 ^1A1 -459.7185934935
3 ^1A1 -459.7154132302
1 ^3A1 -460.0870518313
2 ^3A1 -459.7685901360
3 ^3A1 -459.7661433276
1 ^1B1 -460.1122779617
2 ^1B1 -459.8384049995
3 ^1B1 -459.7694814717
1 ^3B1 -460.1331755342
2 ^3B1 -459.8556332833
3 ^3B1 -459.7863974052
1 ^1B2 -460.1122779617
2 ^1B2 -459.8384049995
3 ^1B2 -459.7694814717
1 ^3B2 -460.1331755342
2 ^3B2 -459.8556332833
3 ^3B2 -459.7863974052
1 ^1A2 -459.7185936424
2 ^1A2 -459.7168914682
3 ^1A2 -459.6668092776
1 ^3A2 -459.7392241942
2 ^3A2 -459.7148734527
3 ^3A2 -459.6938675563
Total SCF energy: -460.0672259617
Total RSTAR energy: -460.3179219520
Total CCSD energy: -460.3364624727
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3790509 | 10.31450 | 83192.048 | 95.10 |
| ^1A1 | 2 | 0.5937996 | 16.15811 | 130323.941 | 96.12 |
| ^1A1 | 3 | 0.5960698 | 16.21989 | 130822.205 | 91.85 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2300530 | 6.26006 | 50490.793 | 99.32 |
| ^3A1 | 2 | 0.5467272 | 14.87720 | 119992.748 | 99.12 |
| ^3A1 | 3 | 0.5500230 | 14.96689 | 120716.093 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1988153 | 5.41004 | 43634.916 | 92.16 |
| ^1B1 | 2 | 0.4773515 | 12.98939 | 104766.543 | 93.92 |
| ^1B1 | 3 | 0.5446372 | 14.82033 | 119534.048 | 95.45 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1808027 | 4.91989 | 39681.602 | 98.24 |
| ^3B1 | 2 | 0.4605221 | 12.53144 | 101072.927 | 98.37 |
| ^3B1 | 3 | 0.5288078 | 14.38959 | 116059.905 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1988153 | 5.41004 | 43634.916 | 92.16 |
| ^1B2 | 2 | 0.4773515 | 12.98939 | 104766.543 | 93.92 |
| ^1B2 | 3 | 0.5446372 | 14.82033 | 119534.048 | 95.45 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1808027 | 4.91989 | 39681.602 | 98.24 |
| ^3B2 | 2 | 0.4605221 | 12.53144 | 101072.927 | 98.37 |
| ^3B2 | 3 | 0.5288078 | 14.38959 | 116059.905 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5937997 | 16.15811 | 130323.963 | 95.52 |
| ^1A2 | 2 | 0.5950128 | 16.19112 | 130590.210 | 95.72 |
| ^1A2 | 3 | 0.6436201 | 17.51379 | 141258.288 | 95.48 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5747812 | 15.64059 | 126149.891 | 98.93 |
| ^3A2 | 2 | 0.5963643 | 16.22790 | 130886.838 | 98.60 |
| ^3A2 | 3 | 0.6189624 | 16.84282 | 135846.548 | 98.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9574116093
2 ^1A1 -459.7426628995
3 ^1A1 -459.7403926418
1 ^3A1 -460.1064094897
2 ^3A1 -459.7897352803
3 ^3A1 -459.7864394789
1 ^1B1 -460.1376471641
2 ^1B1 -459.8591109754
3 ^1B1 -459.7918252701
1 ^3B1 -460.1556597901
2 ^3B1 -459.8759403301
3 ^3B1 -459.8076546325
1 ^1B2 -460.1376471641
2 ^1B2 -459.8591109754
3 ^1B2 -459.7918252701
1 ^3B2 -460.1556597901
2 ^3B2 -459.8759403301
3 ^3B2 -459.8076546325
1 ^1A2 -459.7426628022
2 ^1A2 -459.7414496892
3 ^1A2 -459.6928423501
1 ^3A2 -459.7616812719
2 ^3A2 -459.7400981537
3 ^3A2 -459.7175000512
Total SCF energy: -460.0672259617
Total RSTAR energy: -460.3364624727
Total CC3 energy: -460.3461142326
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3753660 | 10.21423 | 82383.313 | 94.18 |
| ^1A1 | 2 | 0.5739466 | 15.61788 | 125966.708 | 47.66 |
| ^1A1 | 3 | 0.5807255 | 15.80235 | 127454.522 | 18.68 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2310405 | 6.28693 | 50707.523 | 99.23 |
| ^3A1 | 2 | 0.5457892 | 14.85168 | 119786.891 | 98.91 |
| ^3A1 | 3 | 0.5488098 | 14.93387 | 120449.824 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1935554 | 5.26691 | 42480.506 | 90.21 |
| ^1B1 | 2 | 0.4738586 | 12.89435 | 103999.945 | 92.05 |
| ^1B1 | 3 | 0.5418327 | 14.74402 | 118918.532 | 93.86 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1773395 | 4.82565 | 38921.528 | 97.81 |
| ^3B1 | 2 | 0.4579213 | 12.46067 | 100502.108 | 97.73 |
| ^3B1 | 3 | 0.5252838 | 14.29370 | 115286.469 | 97.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1935554 | 5.26691 | 42480.506 | 90.21 |
| ^1B2 | 2 | 0.4738586 | 12.89435 | 103999.945 | 92.05 |
| ^1B2 | 3 | 0.5418327 | 14.74402 | 118918.532 | 93.86 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1773395 | 4.82565 | 38921.528 | 97.81 |
| ^3B2 | 2 | 0.4579213 | 12.46067 | 100502.108 | 97.73 |
| ^3B2 | 3 | 0.5252838 | 14.29370 | 115286.469 | 97.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5807185 | 15.80215 | 127452.973 | 11.65 |
| ^1A2 | 2 | 0.5931433 | 16.14025 | 130179.913 | 94.83 |
| ^1A2 | 3 | 0.5932102 | 16.14207 | 130194.590 | 87.43 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5329331 | 14.50185 | 116965.304 | 3.12 |
| ^3A2 | 2 | 0.5733524 | 15.60171 | 125836.312 | 98.69 |
| ^3A2 | 3 | 0.5953610 | 16.20060 | 130666.639 | 98.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9707482375
2 ^1A1 -459.7721676762
3 ^1A1 -459.7653886958
1 ^3A1 -460.1150737545
2 ^3A1 -459.8003249929
3 ^3A1 -459.7973044498
1 ^1B1 -460.1525588026
2 ^1B1 -459.8722556141
3 ^1B1 -459.8042815276
1 ^3B1 -460.1687747026
2 ^3B1 -459.8881929317
3 ^3B1 -459.8208304228
1 ^1B2 -460.1525588026
2 ^1B2 -459.8722556141
3 ^1B2 -459.8042815276
1 ^3B2 -460.1687747026
2 ^3B2 -459.8881929317
3 ^3B2 -459.8208304228
1 ^1A2 -459.7653957523
2 ^1A2 -459.7529708997
3 ^1A2 -459.7529040281
1 ^3A2 -459.8131810910
2 ^3A2 -459.7727618034
3 ^3A2 -459.7507532138
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 6355.921 1609.310
Date and time (Linux) : Thu Jan 16 10:26:07 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 45 minutes 56 seconds
Total wall time used in DALTON: 26 minutes 49 seconds
Date and time (Linux) : Thu Jan 16 10:26:07 2020
Host name : nazare094.cluster
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