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BSE-PES/Data/diatomics/HCl/TZ/hcl_hcl-19.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 09:13:18 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 1.900
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.05322524 Isotope 1
1 : 0.00000000 0.00000000 -1.84677476 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 -1.8467747550
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0532252450
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 : 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.990273 0.000000 1.000000 0.000000
IC 0.990273 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 510343.13 MHz ( 17.023214 cm-1)
@ Nuclear repulsion energy : 8.947368421053 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 -0.94194559 -2.39418673 -7.98614729
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
-104.884545 -10.696354 -8.074059 -2.564208 -0.685198
-0.263259 -0.222224 -0.069961 -0.016340
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 09:13:19 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 -459.867121612 1.73D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.002279
@ MULPOP H 0.23; Cl -0.23;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.022437081 3.60D-01 -1.55D-01 5 2 2 0
Virial theorem: -V/T = 1.997538
@ MULPOP H 0.14; Cl -0.14;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.031664326 9.44D-02 -9.23D-03 5 2 2 0
Virial theorem: -V/T = 1.998664
@ MULPOP H 0.14; Cl -0.14;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.032579105 2.09D-02 -9.15D-04 5 2 2 0
Virial theorem: -V/T = 1.998420
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 5 -460.032645000 2.58D-03 -6.59D-05 5 2 2 0
Virial theorem: -V/T = 1.998429
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 6 -460.032645968 3.69D-04 -9.68D-07 5 2 2 0
Virial theorem: -V/T = 1.998432
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 7 -460.032645987 9.41D-05 -1.92D-08 5 2 2 0
Virial theorem: -V/T = 1.998432
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 8 -460.032645989 2.80D-05 -1.40D-09 5 2 2 0
Virial theorem: -V/T = 1.998432
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 9 -460.032645989 3.05D-06 -1.06D-10 5 2 2 0
Virial theorem: -V/T = 1.998432
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 10 -460.032645989 4.08D-07 -1.02D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.032645988726 4.08D-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 -104.82889430 -10.56563456 -8.03476946 -1.18663937 -0.67735368
0.15204744 0.31921569 0.39726506 0.61460697 0.65218119
0.99651765 1.44623426 1.60873474 1.77329789 2.22971446
2.33622956 2.41710828 2.53321148 3.61956146 3.80112568
4.16434832 4.56519505 5.31086042 5.87567433 8.36652593
2 B1 -8.02912191 -0.48345345 0.42942917 0.57601612 1.16773633
1.73019675 2.16840767 2.40116357 2.71376431 4.02574932
4.37931759 4.93837842
3 B2 -8.02912191 -0.48345345 0.42942917 0.57601612 1.16773633
1.73019675 2.16840767 2.40116357 2.71376431 4.02574932
4.37931759 4.93837842
4 A2 0.65218119 2.22971446 2.33622956 3.80112568
E(LUMO) : 0.15204744 au (symmetry 1)
- E(HOMO) : -0.48345345 au (symmetry 2)
------------------------------------------
gap : 0.63550089 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: -460.032645988726
@ Nuclear repulsion: 8.947368421053
@ Electronic energy: -468.980014409779
@ Final gradient norm: 0.000000407633
Date and time (Linux) : Thu Jan 16 09:13:19 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 -0.0015 -0.0046 0.6288 -0.6971 0.2735 0.0235
2 H :s 0.0001 0.0020 0.0021 -0.2075 0.1125 0.0672 1.9649
3 H :s 0.0000 -0.0001 0.0013 -0.2294 0.2316 2.6801 0.2641
4 H :pz 0.0000 0.0001 -0.0007 0.0199 -0.0140 0.0032 0.0242
5 H :pz 0.0000 0.0007 -0.0004 0.0081 -0.0025 0.2756 0.1706
6 H :dxx -0.0000 0.0001 0.0002 0.0001 0.0028 0.0191 -0.0639
7 H :dyy -0.0000 0.0001 0.0002 0.0001 0.0028 0.0191 -0.0639
8 H :dzz 0.0000 0.0002 -0.0003 0.0035 0.0011 0.0433 -0.0513
9 Cl :s 1.0000 0.0007 0.0002 -0.0030 0.0006 0.0122 0.0008
10 Cl :s -0.0002 -0.9947 0.0056 -0.0305 0.0113 0.0646 0.0008
11 Cl :s -0.0006 0.0093 -0.0016 0.8331 0.3936 -0.1493 -0.1097
12 Cl :s -0.0000 -0.0061 -0.0014 0.0116 -0.0147 0.2367 0.0737
13 Cl :s 0.0002 0.0041 0.0017 -0.0606 0.1970 -3.0688 -1.5911
14 Cl :pz -0.0000 0.0056 1.0064 0.0294 -0.0499 -0.0686 -0.1627
15 Cl :pz 0.0002 0.0049 0.0255 -0.1466 0.6830 -0.0169 -0.5622
16 Cl :pz -0.0000 -0.0007 -0.0089 -0.0214 0.0512 0.1683 0.2777
17 Cl :pz -0.0001 -0.0022 -0.0118 0.0395 -0.0736 1.1893 1.8740
18 Cl :dxx 0.0001 -0.0009 0.0004 -0.0039 0.0133 0.0274 -0.0345
19 Cl :dyy 0.0001 -0.0009 0.0004 -0.0039 0.0133 0.0274 -0.0345
20 Cl :dzz 0.0001 -0.0017 -0.0002 0.0214 -0.0336 0.0177 0.0897
21 Cl :dxx 0.0000 -0.0022 -0.0001 0.0021 0.0023 0.2341 0.0468
22 Cl :dyy 0.0000 -0.0022 -0.0001 0.0021 0.0023 0.2341 0.0468
23 Cl :dzz 0.0000 -0.0023 -0.0002 0.0153 -0.0324 0.1081 0.0460
24 Cl :fxxz -0.0000 -0.0004 -0.0022 0.0021 -0.0016 0.0241 0.0501
25 Cl :fyyz -0.0000 -0.0004 -0.0022 0.0021 -0.0016 0.0241 0.0501
26 Cl :fzzz -0.0000 -0.0001 -0.0018 -0.0026 0.0069 0.0432 0.0543
Orbital 8 9 10 11 12 13 14
1 H :s -0.0420 -0.0765 0.0000 -1.0119 0.7399 4.4148 -2.3141
2 H :s -0.4190 -1.5400 -0.0000 3.8982 3.4740 -4.9327 -2.2372
3 H :s -1.0865 -3.2809 0.0000 0.1694 -1.2118 -1.6288 -1.0133
4 H :pz -0.0015 -0.0930 -0.0000 0.0687 0.0182 -0.0528 0.0096
5 H :pz -0.0144 -1.2163 -0.0000 -0.2996 1.6283 -0.8549 -2.6325
6 H :dxx 0.0135 -0.0063 -0.0005 -0.0859 0.0360 0.3141 -0.1015
7 H :dyy 0.0135 -0.0063 0.0005 -0.0859 0.0360 0.3141 -0.1015
8 H :dzz 0.0188 -0.0984 -0.0000 -0.1129 0.0997 0.2015 -0.2265
9 Cl :s -0.0323 -0.0157 0.0000 -0.0061 0.0670 0.0456 0.1799
10 Cl :s -0.1284 -0.0627 0.0000 -0.0687 0.7967 0.2803 1.3675
11 Cl :s -0.4301 -0.4252 0.0000 -0.2490 2.7219 0.4759 3.4391
12 Cl :s -1.3884 -1.1736 -0.0000 0.3329 -3.1283 0.0861 -0.8168
13 Cl :s 6.9871 8.8978 -0.0000 -2.3020 7.0139 0.4935 4.6243
14 Cl :pz -0.6631 0.2729 -0.0000 0.3912 0.9273 1.9525 0.6194
15 Cl :pz -2.7157 1.4702 -0.0000 1.5119 3.6293 6.3573 1.3059
16 Cl :pz 0.9282 -0.6104 0.0000 -0.5142 -0.8306 -3.1689 -1.7216
17 Cl :pz 1.0637 -3.1438 0.0000 0.5910 -1.2318 -3.1302 -2.1903
18 Cl :dxx -0.2008 -0.1910 -0.0814 0.0994 -0.5457 -0.0535 -0.1109
19 Cl :dyy -0.2008 -0.1910 0.0814 0.0994 -0.5457 -0.0535 -0.1109
20 Cl :dzz -0.2525 -0.0617 0.0000 -0.0350 -0.5024 0.2196 -0.1518
21 Cl :dxx -1.0102 -1.1097 -0.4469 0.5519 -2.0874 0.1571 -1.0205
22 Cl :dyy -1.0102 -1.1097 0.4469 0.5519 -2.0874 0.1571 -1.0205
23 Cl :dzz -1.0833 -0.3614 0.0000 -0.5659 -3.1034 -0.3394 0.2191
24 Cl :fxxz 0.1006 -0.0884 0.0055 -0.0415 0.0261 -0.3159 -0.3650
25 Cl :fyyz 0.1006 -0.0884 -0.0055 -0.0415 0.0261 -0.3159 -0.3650
26 Cl :fzzz 0.0984 -0.1645 0.0000 -0.0045 0.0705 -0.4701 -0.3619
Orbital 15
6 H :dxx -0.0267
7 H :dyy 0.0267
18 Cl :dxx -0.6132
19 Cl :dyy 0.6132
21 Cl :dxx 0.4380
22 Cl :dyy -0.4380
24 Cl :fxxz 0.0433
25 Cl :fyyz -0.0433
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0000 -0.0109 -0.0024 0.0261 -0.0854 -0.0056 0.1817
2 H :px -0.0001 -0.0289 0.0761 -0.4544 1.8659 -0.1807 0.0899
3 H :dxz -0.0001 -0.0043 0.0141 -0.0034 0.1141 0.0068 0.0995
4 Cl :px 1.0058 0.0129 1.2604 0.2295 -0.4373 3.9364 0.0719
5 Cl :px 0.0195 -0.9304 4.9564 0.8905 -1.6272 12.4565 0.1988
6 Cl :px -0.0082 -0.0160 -1.7692 -0.3120 0.5467 -6.0656 -0.1290
7 Cl :px -0.0092 -0.0371 -3.3715 -0.3010 0.1738 -5.4538 -0.1020
8 Cl :dxz -0.0006 0.0094 -0.0147 0.1694 0.1074 0.0151 -1.1060
9 Cl :dxz 0.0002 0.0107 0.0050 0.5947 1.2792 -0.1281 0.9387
10 Cl :fxxx -0.0015 -0.0010 -0.1972 -0.0323 0.0422 -0.7116 -0.0585
11 Cl :fxyy -0.0015 -0.0010 -0.1972 -0.0323 0.0422 -0.7116 -0.0585
12 Cl :fxzz -0.0013 -0.0052 -0.2026 -0.0255 -0.0288 -0.7461 0.1011
Orbital 8 9 10 11 12
1 H :px 0.0000 -0.1018 1.1214 -0.3428 0.7882
2 H :px -0.0000 1.3017 -1.0446 0.3927 1.0856
3 H :dxz 0.0000 0.1907 -0.5861 0.1504 1.5905
4 Cl :px 0.0000 -0.6171 -0.6332 -2.9763 -0.0005
5 Cl :px 0.0000 -1.9936 -2.7127 -12.2616 -0.0218
6 Cl :px -0.0000 0.8800 0.8850 3.7410 -0.2120
7 Cl :px -0.0000 0.5234 1.2965 4.8757 -0.1406
8 Cl :dxz 0.0000 -0.4187 -0.0121 -0.0238 0.7546
9 Cl :dxz -0.0000 1.0830 -0.3339 0.1618 0.7978
10 Cl :fxxx -0.2041 0.2448 0.3028 1.0383 0.0204
11 Cl :fxyy 0.6124 0.2448 0.3028 1.0383 0.0204
12 Cl :fxzz -0.0000 -0.6986 0.1874 1.0388 -0.8330
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0000 -0.0109 -0.0024 0.0261 -0.0854 -0.0056 0.1817
2 H :py -0.0001 -0.0289 0.0761 -0.4544 1.8659 -0.1807 0.0899
3 H :dyz -0.0001 -0.0043 0.0141 -0.0034 0.1141 0.0068 0.0995
4 Cl :py 1.0058 0.0129 1.2604 0.2295 -0.4373 3.9364 0.0719
5 Cl :py 0.0195 -0.9304 4.9564 0.8905 -1.6272 12.4565 0.1988
6 Cl :py -0.0082 -0.0160 -1.7692 -0.3120 0.5467 -6.0656 -0.1290
7 Cl :py -0.0092 -0.0371 -3.3715 -0.3010 0.1738 -5.4538 -0.1020
8 Cl :dyz -0.0006 0.0094 -0.0147 0.1694 0.1074 0.0151 -1.1060
9 Cl :dyz 0.0002 0.0107 0.0050 0.5947 1.2792 -0.1281 0.9387
10 Cl :fxxy -0.0015 -0.0010 -0.1972 -0.0323 0.0422 -0.7116 -0.0585
11 Cl :fyyy -0.0015 -0.0010 -0.1972 -0.0323 0.0422 -0.7116 -0.0585
12 Cl :fyzz -0.0013 -0.0052 -0.2026 -0.0255 -0.0288 -0.7461 0.1011
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.1018 1.1214 -0.3428 0.7882
2 H :py -0.0000 1.3017 -1.0446 0.3927 1.0856
3 H :dyz 0.0000 0.1907 -0.5861 0.1504 1.5905
4 Cl :py 0.0000 -0.6171 -0.6332 -2.9763 -0.0005
5 Cl :py 0.0000 -1.9936 -2.7127 -12.2616 -0.0218
6 Cl :py -0.0000 0.8800 0.8850 3.7410 -0.2120
7 Cl :py -0.0000 0.5234 1.2965 4.8757 -0.1406
8 Cl :dyz 0.0000 -0.4187 -0.0121 -0.0238 0.7546
9 Cl :dyz -0.0000 1.0830 -0.3339 0.1618 0.7978
10 Cl :fxxy 0.6124 0.2448 0.3028 1.0383 0.0204
11 Cl :fyyy -0.2041 0.2448 0.3028 1.0383 0.0204
12 Cl :fyzz -0.0000 -0.6986 0.1874 1.0388 -0.8330
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0010 -0.0534 -0.1772 1.1052
2 Cl :dxy 0.1629 -1.2265 0.1454 -0.0562
3 Cl :dxy 0.8938 0.8760 -0.0493 -0.2179
4 Cl :fxyz -0.0111 0.0866 0.9122 0.5902
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 09:13:19 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 : -460.2781910946791868
Iter. 1: Coupled cluster CC2 energy : -460.2781769251471928
Iter. 2: Coupled cluster CC2 energy : -460.2789450406751826
Iter. 3: Coupled cluster CC2 energy : -460.2789693226593499
Iter. 4: Coupled cluster CC2 energy : -460.2789477159321336
Iter. 5: Coupled cluster CC2 energy : -460.2789494934671666
Iter. 6: Coupled cluster CC2 energy : -460.2789497325434809
Iter. 7: Coupled cluster CC2 energy : -460.2789496419553075
Iter. 8: Coupled cluster CC2 energy : -460.2789496406501826
CC2 energy converged to within 0.10D-07 is -460.278949640650
Final 2-norm of the CC vector function: 5.60785146D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0326459887
Total MP2 energy: -460.2781910947
Total CC2 energy: -460.2789496407
+--------------------------------------------+
! 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.136
Start vector guessed from diagonal
... selected element no.116
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5504160573 14.9775828098
2 0.6156302481 16.7521512111
3 0.6526001536 17.7581535161
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.728533583377896
@@ 1 2 -459.663319392593621
@@ 1 3 -459.626349487014295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5803 %
Double Excitation Contribution : 3.4197 %
||T1||/||T2|| : 5.3144
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 | | 0.958627 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.060995 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.042138 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.053961 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.042138 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.053961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196551
Printed all double excitations greater than 0.036985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9374 %
Double Excitation Contribution : 2.0626 %
||T1||/||T2|| : 6.8907
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 | | -0.698262 |
| 3 3 | 1 2 | 136 | | 0.698262 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.042222 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.042222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197927
Printed all double excitations greater than 0.028724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2127 %
Double Excitation Contribution : 2.7873 %
||T1||/||T2|| : 5.9057
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 | | -0.788973 |
| 2 2 | 1 2 | 116 | | 0.218001 |
| 2 2 | 2 2 | 117 | | -0.323739 |
| 3 3 | 1 2 | 136 | | 0.218001 |
| 3 3 | 2 2 | 137 | | -0.323739 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.034707 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.037342 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.037342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.197193
Printed all double excitations greater than 0.033391
--------------------------
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.136
Start vector guessed from diagonal
... selected element no.116
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5131482584 13.9634744164
2 0.5683485366 15.4655503945
3 0.5834406474 15.8762276188
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.765801382234258
@@ 1 2 -459.710601104055286
@@ 1 3 -459.695508993296983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1603 %
Double Excitation Contribution (+/-): 0.2282 % / 0.6116 %
||T1||/||T2|| : 10.8666
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 | | 0.852879 |
| 1 1 | 2 5 | 86 | | 0.393411 |
| 1 1 | 4 5 | 88 | | 0.240979 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.021681 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.021681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5128 %
Double Excitation Contribution (+/-): 0.1955 % / 0.2917 %
||T1||/||T2|| : 14.2921
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 | | 0.685964 |
| 3 3 | 1 2 | 136 | | 0.685964 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.024737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199512
Printed all double excitations greater than 0.013960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3931 %
Double Excitation Contribution (+/-): 0.1630 % / 0.4438 %
||T1||/||T2|| : 12.7978
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 | | 0.346475 |
| 1 1 | 2 5 | 86 | | -0.380465 |
| 1 1 | 3 5 | 87 | | 0.216932 |
| 2 2 | 2 2 | 117 | | 0.575072 |
| 3 3 | 2 2 | 137 | | 0.575072 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.005084 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | 0.007084 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.005148 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.006114 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.003740 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | -0.004263 |
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.005231 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (+) 3893 | -0.003357 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | -0.004664 |
| 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.003195 |
| 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | 0.004951 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.010171 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.005804 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | 0.008580 |
| 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | -0.004332 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.005363 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.005305 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.005106 |
| 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.004033 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.006606 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.011786 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | -0.004137 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.004268 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | 0.004762 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | 0.004626 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.008819 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.013051 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.007669 |
| 2 1 2 1 | 4 1 2 5 | 119 85 | (+) 7106 | 0.003363 |
| 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.004532 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.007675 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | 0.004945 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.005810 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.005007 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.006754 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | -0.003691 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | -0.004538 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | 0.003702 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.004839 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | -0.004012 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | 0.004066 |
| 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | -0.003435 |
| 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | 0.003781 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | 0.005767 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.005305 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.005106 |
| 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.004033 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.006606 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.011786 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | -0.004137 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.004268 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | 0.004762 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | -0.004626 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.008819 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.013051 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.007669 |
| 3 1 3 1 | 4 1 2 5 | 139 85 | (+) 9676 | 0.003363 |
| 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.004532 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.007675 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | 0.004945 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.005810 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.005007 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.006754 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | -0.003691 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | -0.004538 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | 0.003702 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.004839 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | -0.004012 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | 0.004066 |
| 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | 0.003435 |
| 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | 0.003781 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | 0.005767 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.007936 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.005624 |
| 3 2 3 2 | 5 1 2 2 | 140 116 | (+) 9846 | -0.003535 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.005624 |
| 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.003701 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.006360 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (-) 9570 | -0.003170 |
| 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | -0.003770 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.006360 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (-) 9434 | 0.003170 |
| 3 2 3 2 | 1 5 2 2 | 136 120 | (+) 9300 | -0.003535 |
| 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | -0.003770 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.007936 |
| 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | 0.003481 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004360 |
| 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | 0.003354 |
| 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | 0.003913 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.003393 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.006874 |
| 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | -0.011459 |
| 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.003125 |
| 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | -0.004675 |
| 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | 0.004514 |
| 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | -0.006307 |
| 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.003313 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004626 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.011459 |
| 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | -0.003435 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.004675 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.006307 |
| 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | -0.003919 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.003919 |
| 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.008364 |
| 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | -0.008364 |
| 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | 0.003481 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004360 |
| 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | 0.003354 |
| 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | 0.003913 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.003393 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004626 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.011459 |
| 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | -0.003435 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.004675 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.006307 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.006874 |
| 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | 0.011459 |
| 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.003125 |
| 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | 0.004675 |
| 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | 0.004514 |
| 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | 0.006307 |
| 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.003313 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.003919 |
| 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | 0.003919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.003116
*******************************************************************************
--------------------------
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 0.3731868187 10.1549299048
2 0.4800453700 13.0626990004
3 0.5792829015 15.7630895980
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.905762821986116
@@ 2 2 -459.798904270681362
@@ 2 3 -459.699666739186625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1328 %
Double Excitation Contribution : 2.8672 %
||T1||/||T2|| : 5.8204
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 | | 0.961892 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.066013 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.052958 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.040138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197112
Printed all double excitations greater than 0.033866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6044 %
Double Excitation Contribution : 2.3956 %
||T1||/||T2|| : 6.3831
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 | | 0.918756 |
| 1 2 | 3 2 | 74 | | -0.269832 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.032976 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.047361 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.032362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.197590
Printed all double excitations greater than 0.030955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2182 %
Double Excitation Contribution : 2.7818 %
||T1||/||T2|| : 5.9117
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 | | 0.284101 |
| 1 2 | 3 2 | 74 | | 0.936687 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.065332 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.044591 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | -0.034297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197199
Printed all double excitations greater than 0.033357
*******************************************************************************
--------------------------
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 0.3567053284 9.7064457410
2 0.4422663065 12.0346783903
3 0.5640443878 15.3484285484
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.922244312245368
@@ 2 2 -459.836683334113900
@@ 2 3 -459.714905252833262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1581 %
Double Excitation Contribution (+/-): 0.2281 % / 0.6139 %
||T1||/||T2|| : 10.8523
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 | | 0.935448 |
| 1 2 | 2 2 | 73 | | 0.260872 |
| 1 2 | 4 2 | 75 | | 0.206886 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.029421 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.021309 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.024656 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | (-) 10382 | 0.018622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3781 %
Double Excitation Contribution (+/-): 0.1556 % / 0.4663 %
||T1||/||T2|| : 12.6411
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 | | -0.275880 |
| 1 2 | 2 2 | 73 | | 0.872756 |
| 1 2 | 3 2 | 74 | | -0.349539 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.016316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2148 %
Double Excitation Contribution (+/-): 0.2025 % / 0.5827 %
||T1||/||T2|| : 11.2408
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 | | 0.355174 |
| 1 2 | 3 2 | 74 | | 0.919766 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.022379 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.021881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199213
Printed all double excitations greater than 0.017722
*******************************************************************************
--------------------------
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 0.3731868187 10.1549299048
2 0.4800453700 13.0626990004
3 0.5792829015 15.7630895980
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.905762821986116
@@ 3 2 -459.798904270681362
@@ 3 3 -459.699666739186625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1328 %
Double Excitation Contribution : 2.8672 %
||T1||/||T2|| : 5.8204
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 | | 0.961892 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.040138 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.052958 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.066013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197112
Printed all double excitations greater than 0.033866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6044 %
Double Excitation Contribution : 2.3956 %
||T1||/||T2|| : 6.3831
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 | | 0.918756 |
| 1 3 | 3 2 | 82 | | -0.269832 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.032362 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.047361 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.032976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.197590
Printed all double excitations greater than 0.030955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2182 %
Double Excitation Contribution : 2.7818 %
||T1||/||T2|| : 5.9117
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 | | 0.284101 |
| 1 3 | 3 2 | 82 | | 0.936687 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | -0.034297 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.044591 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.065332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197199
Printed all double excitations greater than 0.033357
*******************************************************************************
--------------------------
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 0.3567053284 9.7064457410
2 0.4422663065 12.0346783903
3 0.5640443878 15.3484285484
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.922244312245368
@@ 3 2 -459.836683334113900
@@ 3 3 -459.714905252833262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1581 %
Double Excitation Contribution (+/-): 0.2281 % / 0.6139 %
||T1||/||T2|| : 10.8523
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 | | 0.935448 |
| 1 3 | 2 2 | 81 | | 0.260872 |
| 1 3 | 4 2 | 83 | | 0.206886 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 5 2 | 42 116 | (-) 11542 | 0.018622 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.024656 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.029421 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.021309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3781 %
Double Excitation Contribution (+/-): 0.1556 % / 0.4663 %
||T1||/||T2|| : 12.6411
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 | | -0.275880 |
| 1 3 | 2 2 | 81 | | 0.872756 |
| 1 3 | 3 2 | 82 | | -0.349539 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.016316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2148 %
Double Excitation Contribution (+/-): 0.2025 % / 0.5827 %
||T1||/||T2|| : 11.2408
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 | | 0.355174 |
| 1 3 | 3 2 | 82 | | 0.919766 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.021881 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.022379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199213
Printed all double excitations greater than 0.017722
*******************************************************************************
--------------------------
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 0.6156304886 16.7521577568
2 0.6185514792 16.8316419541
3 0.6569216871 17.8757484247
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.663319152043528
@@ 4 2 -459.660398161451894
@@ 4 3 -459.622027953505835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5193 %
Double Excitation Contribution : 2.4807 %
||T1||/||T2|| : 6.2699
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 | | 0.696772 |
| 3 2 | 1 2 | 31 | | 0.696768 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044924 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.039334 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044924 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.039335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197504
Printed all double excitations greater than 0.031501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6434 %
Double Excitation Contribution : 2.3566 %
||T1||/||T2|| : 6.4370
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 | | 0.696566 |
| 3 2 | 1 2 | 31 | | -0.696564 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.036859 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.036859 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.036859 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.036859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197629
Printed all double excitations greater than 0.030702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8791 %
Double Excitation Contribution : 2.1209 %
||T1||/||T2|| : 6.7933
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 | | -0.697345 |
| 3 2 | 2 2 | 32 | | 0.697340 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.029202 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.029202 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.029202 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.029203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197868
Printed all double excitations greater than 0.029127
*******************************************************************************
--------------------------
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 0.5963451976 16.2273782925
2 0.6202974719 16.8791528330
3 0.6255189029 17.0212351967
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.682604443093737
@@ 4 2 -459.658652168724643
@@ 4 3 -459.653430737775466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3545 %
Double Excitation Contribution (+/-): 0.1628 % / 0.4827 %
||T1||/||T2|| : 12.4068
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 | | 0.701246 |
| 3 2 | 1 2 | 31 | | 0.701246 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.016975 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.016975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.016068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2550 %
Double Excitation Contribution (+/-): 0.1632 % / 0.5818 %
||T1||/||T2|| : 11.5421
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 | | -0.702718 |
| 3 2 | 1 2 | 31 | | 0.702718 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021465 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.021465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5074 %
Double Excitation Contribution (+/-): 0.1136 % / 0.3790 %
||T1||/||T2|| : 14.2127
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 | | 0.698744 |
| 3 2 | 2 2 | 32 | | 0.698742 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004298 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004298 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | 0.005447 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | -0.005447 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.005440 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | 0.007206 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.004967 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.013510 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.003345 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.003115 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | (-) 4176 | 0.004463 |
| 1 2 3 1 | 19 2 1 5 | 77 42 | (-) 4177 | -0.003298 |
| 1 2 3 1 | 21 2 1 5 | 79 42 | (-) 4179 | -0.005004 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | -0.003444 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.003689 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.006635 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.007091 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.004967 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.013510 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.003689 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.006635 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.003345 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.007091 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.005440 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.003115 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | 0.007206 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | (-) 8342 | 0.004463 |
| 3 1 1 2 | 2 14 5 2 | 42 85 | (-) 8442 | 0.003298 |
| 3 1 1 2 | 2 16 5 2 | 42 87 | (-) 8642 | 0.005005 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | -0.003444 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | (-) 5479 | 0.003249 |
| 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.004778 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003443 |
| 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004640 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003443 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | (-) 8076 | 0.003641 |
| 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | -0.003774 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | 0.004234 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (-) 8373 | 0.003641 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | -0.003942 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | -0.003774 |
| 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | 0.003004 |
| 1 1 3 2 | 21 13 1 2 | 79 84 | (-) 8379 | 0.006357 |
| 1 1 3 2 | 3 13 2 2 | 82 84 | (-) 8382 | 0.003580 |
| 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004641 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | 0.003004 |
| 1 1 3 2 | 18 16 1 2 | 76 87 | (+) 8676 | -0.006176 |
| 1 1 3 2 | 18 16 1 2 | 76 87 | (-) 8676 | 0.006357 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | (-) 8697 | -0.003249 |
| 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.004689 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | (-) 8976 | -0.003581 |
| 1 1 3 2 | 19 19 1 2 | 77 90 | (+) 8977 | -0.002818 |
| 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.004778 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.004920 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | 0.006200 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.007988 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | 0.003548 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | 0.003032 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005566 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.006023 |
| 4 1 1 1 | 1 15 5 4 | 17 78 | (+) 14637 | 0.002834 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.006021 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | (-) 15046 | 0.003489 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | 0.004152 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | -0.003210 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | 0.005328 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005431 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.003785 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | 0.004771 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.003605 |
| 3 1 2 1 | 7 14 1 4 | 27 77 | (+) 14587 | 0.003652 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (+) 14590 | 0.003158 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | 0.004487 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.007737 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.004625 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.003360 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | (-) 15306 | -0.003503 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | 0.002992 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.004977 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.004323 |
| 2 1 3 1 | 10 12 1 4 | 50 75 | (+) 14490 | 0.002916 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | 0.003110 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.005105 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.008887 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | (-) 14612 | 0.003102 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.003583 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.004155 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | 0.003935 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | -0.004768 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | 0.006147 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003708 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.004831 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | (+) 14728 | -0.003752 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | 0.005942 |
| 2 1 3 1 | 7 5 2 5 | 57 89 | (-) 15337 | 0.003103 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | -0.003210 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | 0.003110 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.005105 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.004920 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | -0.006200 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | -0.007988 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.004323 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | 0.005328 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005431 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.003785 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | -0.004771 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.003605 |
| 2 2 3 2 | 7 10 1 2 | 47 125 | (+) 17487 | 0.003652 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (+) 17490 | -0.003158 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | -0.004487 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.004977 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | 0.003548 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | 0.003032 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.006023 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | 0.003935 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | -0.004768 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | 0.006147 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003708 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.004831 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | (+) 17628 | -0.003752 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | 0.005942 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (+) 18237 | -0.002834 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | 0.004153 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.008887 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | (-) 17532 | 0.003102 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.003583 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.004155 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005566 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.007737 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (+) 17946 | -0.002916 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.004625 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.003360 |
| 3 3 2 3 | 7 3 2 2 | 37 138 | (-) 18257 | 0.003103 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.006021 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | (-) 17966 | 0.003489 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | (-) 18206 | -0.003503 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | 0.002992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199507
Printed all double excitations greater than 0.002807
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 : -460.2789496406501826
Iter. 1: Coupled cluster CCSD energy : -460.2921979059471482
Iter. 2: Coupled cluster CCSD energy : -460.2961773757756418
Iter. 3: Coupled cluster CCSD energy : -460.2961022573864511
Iter. 4: Coupled cluster CCSD energy : -460.2960995014679497
Iter. 5: Coupled cluster CCSD energy : -460.2961018320925746
Iter. 6: Coupled cluster CCSD energy : -460.2961016641626202
Iter. 7: Coupled cluster CCSD energy : -460.2961018877730339
Iter. 8: Coupled cluster CCSD energy : -460.2961018801849491
CCSD energy converged to within 0.10D-07 is -460.296101880185
Final 2-norm of the CC vector function: 1.45401697D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0326459887
Total RSTAR energy: -460.2789496407
Total CCSD energy: -460.2961018802
+--------------------------------------------+
! 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 0.5454329586 14.8419857965
2 0.6105720426 16.6145104400
3 0.6447615172 17.5448533676
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.750668921611293
@@ 1 2 -459.685529837550689
@@ 1 3 -459.651340363010945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1484 %
Double Excitation Contribution : 4.8516 %
||T1||/||T2|| : 4.4285
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 | | 0.950263 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.068504 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.044148 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.054301 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.044148 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.054301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.195088
Printed all double excitations greater than 0.044053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8239 %
Double Excitation Contribution : 3.1761 %
||T1||/||T2|| : 5.5213
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 | | -0.694270 |
| 3 3 | 1 2 | 136 | | 0.694270 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.052540 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.052540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196798
Printed all double excitations greater than 0.035643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3930 %
Double Excitation Contribution : 4.6070 %
||T1||/||T2|| : 4.5504
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 | | -0.783726 |
| 2 2 | 1 2 | 116 | | 0.205856 |
| 2 2 | 2 2 | 117 | | -0.319756 |
| 3 3 | 1 2 | 136 | | 0.205856 |
| 3 3 | 2 2 | 137 | | -0.319756 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.043197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.195339
Printed all double excitations greater than 0.042928
--------------------------
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 0.5085689533 13.8388651858
2 0.5666028909 15.4180489582
3 0.5794592025 15.7678869925
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.787532926873496
@@ 1 2 -459.729498989305796
@@ 1 3 -459.716642677710979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8459 %
Double Excitation Contribution (+/-): 0.2269 % / 0.9272 %
||T1||/||T2|| : 9.2546
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 | | 0.851955 |
| 1 1 | 2 5 | 86 | | 0.394229 |
| 1 1 | 4 5 | 88 | | 0.244878 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.022678 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.022678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3511 %
Double Excitation Contribution (+/-): 0.2402 % / 0.4087 %
||T1||/||T2|| : 12.3741
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 | | 0.687157 |
| 3 3 | 1 2 | 136 | | 0.687157 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.029471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.199350
Printed all double excitations greater than 0.016110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1444 %
Double Excitation Contribution (+/-): 0.1644 % / 0.6912 %
||T1||/||T2|| : 10.7647
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 | | 0.354017 |
| 1 1 | 2 5 | 86 | | -0.404415 |
| 1 1 | 3 5 | 87 | | 0.223407 |
| 2 2 | 2 2 | 117 | | 0.562210 |
| 3 3 | 2 2 | 137 | | 0.562210 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.005685 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | 0.006756 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.005579 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.006001 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (-) 3892 | 0.004042 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.004947 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | -0.006029 |
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.006385 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | -0.006512 |
| 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.004201 |
| 1 1 1 1 | 9 2 5 4 | 93 65 | (-) 4343 | 0.004165 |
| 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | 0.006313 |
| 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | 0.004126 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.011816 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.006894 |
| 1 1 1 1 | 8 1 5 5 | 92 85 | (-) 4271 | -0.003820 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | 0.010132 |
| 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | -0.005084 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.006482 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.004816 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.004872 |
| 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.005291 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.006104 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.015300 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | -0.003835 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.005939 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | 0.006073 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | 0.004325 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.008421 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.015242 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.009559 |
| 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005478 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.008618 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | 0.004936 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.008509 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.005225 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.009003 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | -0.004899 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | -0.005943 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | 0.003794 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.005723 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | -0.004144 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | 0.004745 |
| 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | -0.003845 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | 0.006179 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.004816 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.004872 |
| 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.005291 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.006104 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.015300 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | -0.003835 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.005939 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | 0.006073 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | -0.004325 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.008421 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.015242 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.009559 |
| 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005478 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.008618 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | 0.004936 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.008509 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.005225 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.009003 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | -0.004899 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | -0.005943 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | 0.003794 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.005723 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | -0.004144 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | 0.004745 |
| 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | 0.003845 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | 0.006179 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.010141 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.006188 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.006188 |
| 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.004683 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.006238 |
| 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | -0.003834 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.006238 |
| 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | -0.003834 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.010141 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004666 |
| 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | 0.004194 |
| 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | 0.004375 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.004432 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.009197 |
| 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | -0.014394 |
| 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.004515 |
| 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.004696 |
| 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | -0.006395 |
| 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.004131 |
| 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | 0.005533 |
| 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | -0.007678 |
| 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.005067 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004325 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.014394 |
| 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | -0.003845 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.006395 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.007678 |
| 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | -0.005867 |
| 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | 0.005455 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.005867 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.005455 |
| 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.008536 |
| 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | -0.008536 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004666 |
| 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | 0.004194 |
| 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | 0.004375 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.004432 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004325 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.014394 |
| 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | -0.003845 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.006395 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.007678 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.009197 |
| 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | 0.014394 |
| 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.004515 |
| 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.004696 |
| 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | 0.006395 |
| 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.004131 |
| 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | 0.005533 |
| 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | 0.007678 |
| 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.005067 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.005867 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.005455 |
| 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | 0.005867 |
| 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | -0.005455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199143
Printed all double excitations greater than 0.003700
*******************************************************************************
--------------------------
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 0.3712969093 10.1035028545
2 0.4756761587 12.9438067136
3 0.5741634784 15.6237830113
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.924804970900425
@@ 2 2 -459.820425721497941
@@ 2 3 -459.721938401741056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2875 %
Double Excitation Contribution : 3.7125 %
||T1||/||T2|| : 5.0927
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 | | 0.955464 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.072837 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.053521 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.040843 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.039604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.196252
Printed all double excitations greater than 0.038536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4695 %
Double Excitation Contribution : 3.5305 %
||T1||/||T2|| : 5.2273
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 | | 0.909258 |
| 1 2 | 3 2 | 74 | | -0.274982 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.043422 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.058386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.196438
Printed all double excitations greater than 0.037579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9181 %
Double Excitation Contribution : 4.0819 %
||T1||/||T2|| : 4.8475
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 | | 0.288750 |
| 1 2 | 3 2 | 74 | | 0.927863 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.079671 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.049512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195876
Printed all double excitations greater than 0.040408
*******************************************************************************
--------------------------
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 0.3549633232 9.6590433689
2 0.4393392140 11.9550281507
3 0.5600797679 15.2405457528
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.941138556952581
@@ 2 2 -459.856762666182021
@@ 2 3 -459.736022112274213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9760 %
Double Excitation Contribution (+/-): 0.2117 % / 0.8124 %
||T1||/||T2|| : 9.8312
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 | | 0.931479 |
| 1 2 | 2 2 | 73 | | 0.268151 |
| 1 2 | 4 2 | 75 | | 0.210981 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.032907 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.020394 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.025540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1667 %
Double Excitation Contribution (+/-): 0.1519 % / 0.6813 %
||T1||/||T2|| : 10.9093
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 | | -0.281722 |
| 1 2 | 2 2 | 73 | | 0.868431 |
| 1 2 | 3 2 | 74 | | -0.353638 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.020144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.018257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9420 %
Double Excitation Contribution (+/-): 0.1979 % / 0.8602 %
||T1||/||T2|| : 9.6703
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 | | 0.358558 |
| 1 2 | 3 2 | 74 | | 0.916899 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.027111 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.025525 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | 0.020996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198939
Printed all double excitations greater than 0.020572
*******************************************************************************
--------------------------
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 0.3712969093 10.1035028545
2 0.4756761587 12.9438067136
3 0.5741634784 15.6237830113
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.924804970900425
@@ 3 2 -459.820425721497941
@@ 3 3 -459.721938401741056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2875 %
Double Excitation Contribution : 3.7125 %
||T1||/||T2|| : 5.0927
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 | | 0.955464 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.040843 |
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.039604 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.053521 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.072837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.196252
Printed all double excitations greater than 0.038536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4695 %
Double Excitation Contribution : 3.5305 %
||T1||/||T2|| : 5.2273
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 | | 0.909258 |
| 1 3 | 3 2 | 82 | | -0.274982 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.058386 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.043422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.196438
Printed all double excitations greater than 0.037579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9181 %
Double Excitation Contribution : 4.0819 %
||T1||/||T2|| : 4.8475
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 | | 0.288750 |
| 1 3 | 3 2 | 82 | | 0.927863 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.049512 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.079671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195876
Printed all double excitations greater than 0.040408
*******************************************************************************
--------------------------
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 0.3549633232 9.6590433689
2 0.4393392140 11.9550281507
3 0.5600797679 15.2405457528
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.941138556952637
@@ 3 2 -459.856762666182021
@@ 3 3 -459.736022112274213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9760 %
Double Excitation Contribution (+/-): 0.2117 % / 0.8124 %
||T1||/||T2|| : 9.8312
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 | | 0.931479 |
| 1 3 | 2 2 | 81 | | 0.268151 |
| 1 3 | 4 2 | 83 | | 0.210981 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.025540 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.032907 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.020394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1667 %
Double Excitation Contribution (+/-): 0.1519 % / 0.6813 %
||T1||/||T2|| : 10.9093
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 | | -0.281722 |
| 1 3 | 2 2 | 81 | | 0.868431 |
| 1 3 | 3 2 | 82 | | -0.353638 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.020144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.018257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9420 %
Double Excitation Contribution (+/-): 0.1979 % / 0.8602 %
||T1||/||T2|| : 9.6703
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 | | 0.358558 |
| 1 3 | 3 2 | 82 | | 0.916899 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | 0.020996 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.025525 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.027111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198939
Printed all double excitations greater than 0.020572
*******************************************************************************
--------------------------
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 0.6105719543 16.6145080373
2 0.6131618589 16.6849829265
3 0.6495148272 17.6741975121
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.685529925849153
@@ 4 2 -459.682940021245031
@@ 4 3 -459.646587053016901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1819 %
Double Excitation Contribution : 3.8181 %
||T1||/||T2|| : 5.0191
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 | | 0.691965 |
| 3 2 | 1 2 | 31 | | 0.691965 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057574 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.047158 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057574 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.047158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196145
Printed all double excitations greater than 0.039080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3508 %
Double Excitation Contribution : 3.6492 %
||T1||/||T2|| : 5.1384
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 | | 0.691793 |
| 3 2 | 1 2 | 31 | | -0.691793 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044562 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.044562 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044562 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.044562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196317
Printed all double excitations greater than 0.038206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5169 %
Double Excitation Contribution : 3.4831 %
||T1||/||T2|| : 5.2641
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 | | -0.692319 |
| 3 2 | 2 2 | 32 | | 0.692319 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009613 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009613 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.010393 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.010393 |
| 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | -0.008569 |
| 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | 0.008569 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.008019 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.017864 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.012765 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.036667 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.010330 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.009551 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.036667 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009551 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.013645 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.021544 |
| 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | 0.007642 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.019393 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.021544 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.019393 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.036667 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.021544 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009551 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.019393 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.008019 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.017864 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.013645 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | 0.012765 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.036667 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.021544 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.010330 |
| 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | -0.007642 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.009551 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.019393 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.011387 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.011376 |
| 1 1 3 2 | 19 5 1 1 | 77 55 | 5477 | 0.007839 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.015462 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.011387 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.011387 |
| 1 1 3 2 | 18 11 1 2 | 76 82 | 8176 | -0.011376 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.011376 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.011387 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | 8374 | -0.011376 |
| 1 1 3 2 | 19 13 1 2 | 77 84 | 8377 | 0.007839 |
| 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | 0.015462 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | 8476 | 0.007839 |
| 1 1 3 2 | 18 14 2 2 | 97 85 | 8497 | -0.007839 |
| 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | 0.015462 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.015462 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.024614 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.014017 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.024614 |
| 4 1 1 1 | 4 14 2 4 | 8 77 | 14568 | -0.007551 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | -0.007769 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | -0.007530 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.017566 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.012217 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008076 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.012002 |
| 3 1 2 1 | 2 13 1 2 | 22 34 | 12002 | 0.007551 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.016384 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.012364 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.015914 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.016384 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.010368 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.012364 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.021053 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.009902 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.017566 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | 0.007870 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.024614 |
| 2 1 3 1 | 2 13 1 2 | 42 34 | 12022 | -0.007551 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.016384 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.012364 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.009092 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.015834 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.024606 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | -0.007530 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.015509 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.017566 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010893 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.009544 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.014625 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.010567 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.014123 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.017566 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.015914 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.009092 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.015834 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.014017 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.024614 |
| 3 2 2 2 | 8 10 1 2 | 28 125 | 17468 | -0.007551 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | -0.016384 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.010368 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.012364 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | 0.007769 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | 0.007530 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.017566 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.009544 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.014625 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.010567 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.014123 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.017566 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.012002 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.024606 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | 0.007530 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.015509 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.017566 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010893 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.021053 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.009902 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.012217 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008076 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.017566 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | -0.007870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.196486
Printed all double excitations greater than 0.007465
*******************************************************************************
--------------------------
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 0.5930871073 16.1387211462
2 0.6142534487 16.7146865955
3 0.6211550322 16.9024882340
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.703014772905135
@@ 4 2 -459.681848431463038
@@ 4 3 -459.674946848026082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1124 %
Double Excitation Contribution (+/-): 0.1556 % / 0.7319 %
||T1||/||T2|| : 10.5672
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 | | 0.700333 |
| 3 2 | 1 2 | 31 | | 0.700333 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.020735 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.020735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8929 %
Double Excitation Contribution (+/-): 0.1657 % / 0.9415 %
||T1||/||T2|| : 9.4512
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 | | -0.701531 |
| 3 2 | 1 2 | 31 | | 0.701531 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.027330 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.027330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2623 %
Double Excitation Contribution (+/-): 0.1157 % / 0.6221 %
||T1||/||T2|| : 11.5995
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 | | 0.698126 |
| 3 2 | 2 2 | 32 | | 0.698126 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.018476 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.018476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199261
Printed all double excitations greater than 0.017178
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 : -460.2961018801849491
Iter. 1: Coupled cluster CC3 energy : -460.3038493300917935
Iter. 2: Coupled cluster CC3 energy : -460.3042083991362574
Iter. 3: Coupled cluster CC3 energy : -460.3043055586365995
Iter. 4: Coupled cluster CC3 energy : -460.3043080625994321
Iter. 5: Coupled cluster CC3 energy : -460.3043068422197166
Iter. 6: Coupled cluster CC3 energy : -460.3043069550923292
Iter. 7: Coupled cluster CC3 energy : -460.3043069874356092
Iter. 8: Coupled cluster CC3 energy : -460.3043069785409216
CC3 energy converged to within 0.10D-07 is -460.304306978541
Final 2-norm of the CC vector function: 3.49061481D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0326459887
Total RSTAR energy: -460.2961018802
Total CC3 energy: -460.3043069785
+--------------------------------------------+
! 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= 0.644762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5430044527 14.7759027909
2 0.6086406365 16.5619542042
3 0.6432546284 17.5038488371
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.761302525811459
@@ 1 2 -459.695666342090476
@@ 1 3 -459.661052350180967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9994 %
Double Excitation Contribution : 6.0006 %
||T1||/||T2|| : 3.9579
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 | | 0.944723 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.076576 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.064129 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.064129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.193907
Printed all double excitations greater than 0.048992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3038 %
Double Excitation Contribution : 3.6962 %
||T1||/||T2|| : 5.1044
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 | | -0.692436 |
| 3 3 | 1 2 | 136 | | 0.692436 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056912 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196269
Printed all double excitations greater than 0.038451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5570 %
Double Excitation Contribution : 5.4430 %
||T1||/||T2|| : 4.1680
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 | | -0.777861 |
| 2 2 | 1 2 | 116 | | 0.220642 |
| 2 2 | 2 2 | 117 | | -0.313520 |
| 3 3 | 1 2 | 136 | | 0.220642 |
| 3 3 | 2 2 | 137 | | -0.313520 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.014865 |
| 1 1 1 1 | 2 2 4 4 | 65 65 | 2145 | 0.011774 |
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.046088 |
| 1 1 1 1 | 3 2 5 4 | 87 65 | 3806 | 0.028252 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | 3893 | -0.016849 |
| 1 1 1 1 | 6 2 5 4 | 90 65 | 4070 | 0.011546 |
| 1 1 1 1 | 7 2 5 4 | 91 65 | 4160 | -0.009675 |
| 1 1 1 1 | 2 3 5 4 | 86 66 | 3721 | 0.026410 |
| 1 1 1 1 | 2 6 5 4 | 86 69 | 3724 | 0.010368 |
| 1 1 1 1 | 2 7 5 4 | 86 70 | 3725 | -0.012085 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.010213 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.011348 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.046064 |
| 1 1 1 1 | 4 2 5 5 | 88 86 | 3914 | -0.024494 |
| 1 1 1 1 | 7 2 5 5 | 91 86 | 4181 | -0.022308 |
| 1 1 1 1 | 9 2 5 5 | 93 86 | 4364 | 0.015567 |
| 1 1 1 1 | 6 3 5 5 | 90 87 | 4092 | 0.009360 |
| 1 1 1 1 | 6 4 5 5 | 90 88 | 4093 | -0.014061 |
| 1 1 1 1 | 8 4 5 5 | 92 88 | 4274 | -0.012012 |
| 1 1 1 1 | 8 6 5 5 | 92 90 | 4276 | 0.009472 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.044580 |
| 2 1 2 1 | 5 2 2 4 | 120 65 | 7205 | -0.012575 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.015642 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.015392 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | 6756 | 0.034153 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | 6872 | 0.026577 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | 6989 | 0.016429 |
| 2 1 2 1 | 4 2 2 5 | 119 86 | 7107 | -0.015655 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | 6757 | -0.012482 |
| 2 1 2 1 | 1 6 2 5 | 116 90 | 6760 | 0.009887 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | 6878 | 0.010691 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.044580 |
| 3 1 3 1 | 5 2 2 4 | 140 65 | 9795 | -0.012575 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.015642 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.015392 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | 9266 | 0.034153 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | 9402 | 0.026577 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | 9539 | 0.016429 |
| 3 1 3 1 | 4 2 2 5 | 139 86 | 9677 | -0.015655 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | 9267 | -0.012482 |
| 3 1 3 1 | 1 6 2 5 | 136 90 | 9270 | 0.009887 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | 9408 | 0.010691 |
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.019153 |
| 2 2 2 2 | 3 2 2 2 | 118 117 | 7020 | -0.014214 |
| 2 2 2 2 | 7 2 2 2 | 122 117 | 7498 | 0.010018 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | -0.027423 |
| 3 2 3 2 | 2 2 2 2 | 137 117 | 9433 | 0.010157 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.019153 |
| 3 3 3 3 | 3 2 2 2 | 138 137 | 9590 | -0.014214 |
| 3 3 3 3 | 7 2 2 2 | 142 137 | 10148 | 0.010018 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | 11478 | 0.018110 |
| 2 2 1 1 | 2 2 5 5 | 42 42 | 11488 | 0.013498 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | 11530 | 0.018773 |
| 2 2 1 1 | 7 2 5 5 | 47 42 | 11708 | -0.012401 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | 13245 | 0.026969 |
| 1 2 2 1 | 2 1 2 5 | 73 41 | 13254 | 0.013444 |
| 1 2 2 1 | 3 1 2 5 | 74 41 | 13327 | -0.010815 |
| 1 2 2 1 | 2 2 2 5 | 73 42 | 13255 | 0.039924 |
| 1 2 2 1 | 5 2 2 5 | 76 42 | 13477 | 0.011649 |
| 1 2 2 1 | 2 3 2 5 | 73 43 | 13256 | 0.022592 |
| 1 2 2 1 | 2 7 2 5 | 73 47 | 13260 | -0.009366 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | 15283 | -0.011649 |
| 1 1 2 2 | 2 1 2 2 | 73 72 | 13285 | 0.012244 |
| 1 1 2 2 | 3 1 2 2 | 74 72 | 13358 | -0.011097 |
| 1 1 2 2 | 5 1 2 2 | 76 72 | 13507 | 0.010923 |
| 1 1 2 2 | 2 2 2 2 | 73 73 | 13286 | 0.021705 |
| 1 1 2 2 | 4 2 2 2 | 75 73 | 13433 | 0.013839 |
| 1 1 2 2 | 5 2 2 2 | 76 73 | 13508 | 0.043932 |
| 1 1 2 2 | 6 2 2 2 | 77 73 | 13584 | -0.017131 |
| 1 1 2 2 | 5 4 2 2 | 76 75 | 13510 | 0.013988 |
| 1 1 2 2 | 8 5 2 2 | 79 76 | 13742 | 0.009661 |
| 1 1 2 2 | 11 5 2 2 | 82 76 | 13982 | -0.009378 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | 15313 | -0.010923 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | 15314 | -0.043932 |
| 4 1 3 2 | 1 4 2 2 | 97 75 | 15316 | -0.013988 |
| 4 1 3 2 | 1 8 2 2 | 97 79 | 15320 | -0.009661 |
| 4 4 3 3 | 3 1 2 2 | 99 97 | 15533 | -0.009378 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | 16528 | 0.018110 |
| 3 3 1 1 | 2 2 5 5 | 42 42 | 16538 | 0.013498 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | 16580 | 0.018773 |
| 3 3 1 1 | 7 2 5 5 | 47 42 | 16758 | -0.012401 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | 17162 | -0.011649 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | 18907 | 0.026969 |
| 1 3 3 1 | 2 1 2 5 | 81 41 | 18916 | 0.013444 |
| 1 3 3 1 | 3 1 2 5 | 82 41 | 18997 | -0.010815 |
| 1 3 3 1 | 2 2 2 5 | 81 42 | 18917 | 0.039924 |
| 1 3 3 1 | 5 2 2 5 | 84 42 | 19163 | -0.011649 |
| 1 3 3 1 | 2 3 2 5 | 81 43 | 18918 | 0.022592 |
| 1 3 3 1 | 2 7 2 5 | 81 47 | 18922 | -0.009366 |
| 4 4 2 2 | 3 1 2 2 | 57 55 | 17286 | -0.009378 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | 18850 | -0.010923 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | 18930 | -0.043932 |
| 1 4 3 2 | 4 1 2 2 | 83 55 | 19093 | -0.013988 |
| 1 4 3 2 | 8 1 2 2 | 87 55 | 19431 | -0.009661 |
| 1 1 3 3 | 2 1 2 2 | 81 80 | 18955 | 0.012244 |
| 1 1 3 3 | 3 1 2 2 | 82 80 | 19036 | -0.011097 |
| 1 1 3 3 | 5 1 2 2 | 84 80 | 19201 | -0.010923 |
| 1 1 3 3 | 2 2 2 2 | 81 81 | 18956 | 0.021705 |
| 1 1 3 3 | 4 2 2 2 | 83 81 | 19119 | 0.013839 |
| 1 1 3 3 | 5 2 2 2 | 84 81 | 19202 | -0.043932 |
| 1 1 3 3 | 6 2 2 2 | 85 81 | 19286 | -0.017131 |
| 1 1 3 3 | 5 4 2 2 | 84 83 | 19204 | -0.013988 |
| 1 1 3 3 | 8 5 2 2 | 87 84 | 19460 | -0.009661 |
| 1 1 3 3 | 11 5 2 2 | 90 84 | 19724 | -0.009378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.194481
Printed all double excitations greater than 0.009332
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= 0.643255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543005 14.775913
2 0.608642 16.561982
3 0.643256 17.503879
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.661051229512282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9994 %
Double Excitation Contribution : 6.0006 %
||T1||/||T2|| : 3.9579
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 | | 0.944723 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.076576 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.064129 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.064129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.193907
Printed all double excitations greater than 0.048992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3038 %
Double Excitation Contribution : 3.6962 %
||T1||/||T2|| : 5.1044
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 | | -0.692436 |
| 3 3 | 1 2 | 136 | | 0.692436 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056912 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196269
Printed all double excitations greater than 0.038451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5570 %
Double Excitation Contribution : 5.4430 %
||T1||/||T2|| : 4.1680
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 | | -0.777861 |
| 2 2 | 1 2 | 116 | | 0.220642 |
| 2 2 | 2 2 | 117 | | -0.313520 |
| 3 3 | 1 2 | 136 | | 0.220642 |
| 3 3 | 2 2 | 137 | | -0.313520 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.014865 |
| 1 1 1 1 | 2 2 4 4 | 65 65 | 2145 | 0.011774 |
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.046088 |
| 1 1 1 1 | 3 2 5 4 | 87 65 | 3806 | 0.028252 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | 3893 | -0.016849 |
| 1 1 1 1 | 6 2 5 4 | 90 65 | 4070 | 0.011546 |
| 1 1 1 1 | 7 2 5 4 | 91 65 | 4160 | -0.009675 |
| 1 1 1 1 | 2 3 5 4 | 86 66 | 3721 | 0.026410 |
| 1 1 1 1 | 2 6 5 4 | 86 69 | 3724 | 0.010368 |
| 1 1 1 1 | 2 7 5 4 | 86 70 | 3725 | -0.012085 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.010213 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.011348 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.046064 |
| 1 1 1 1 | 4 2 5 5 | 88 86 | 3914 | -0.024494 |
| 1 1 1 1 | 7 2 5 5 | 91 86 | 4181 | -0.022308 |
| 1 1 1 1 | 9 2 5 5 | 93 86 | 4364 | 0.015567 |
| 1 1 1 1 | 6 3 5 5 | 90 87 | 4092 | 0.009360 |
| 1 1 1 1 | 6 4 5 5 | 90 88 | 4093 | -0.014061 |
| 1 1 1 1 | 8 4 5 5 | 92 88 | 4274 | -0.012012 |
| 1 1 1 1 | 8 6 5 5 | 92 90 | 4276 | 0.009472 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.044580 |
| 2 1 2 1 | 5 2 2 4 | 120 65 | 7205 | -0.012575 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.015642 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.015391 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | 6756 | 0.034153 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | 6872 | 0.026577 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | 6989 | 0.016429 |
| 2 1 2 1 | 4 2 2 5 | 119 86 | 7107 | -0.015655 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | 6757 | -0.012482 |
| 2 1 2 1 | 1 6 2 5 | 116 90 | 6760 | 0.009887 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | 6878 | 0.010691 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.044580 |
| 3 1 3 1 | 5 2 2 4 | 140 65 | 9795 | -0.012575 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.015642 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.015391 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | 9266 | 0.034153 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | 9402 | 0.026577 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | 9539 | 0.016429 |
| 3 1 3 1 | 4 2 2 5 | 139 86 | 9677 | -0.015655 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | 9267 | -0.012482 |
| 3 1 3 1 | 1 6 2 5 | 136 90 | 9270 | 0.009887 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | 9408 | 0.010691 |
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.019153 |
| 2 2 2 2 | 3 2 2 2 | 118 117 | 7020 | -0.014214 |
| 2 2 2 2 | 7 2 2 2 | 122 117 | 7498 | 0.010018 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | -0.027423 |
| 3 2 3 2 | 2 2 2 2 | 137 117 | 9433 | 0.010157 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.019153 |
| 3 3 3 3 | 3 2 2 2 | 138 137 | 9590 | -0.014214 |
| 3 3 3 3 | 7 2 2 2 | 142 137 | 10148 | 0.010018 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | 11478 | 0.018110 |
| 2 2 1 1 | 2 2 5 5 | 42 42 | 11488 | 0.013498 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | 11530 | 0.018773 |
| 2 2 1 1 | 7 2 5 5 | 47 42 | 11708 | -0.012401 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | 13245 | 0.026969 |
| 1 2 2 1 | 2 1 2 5 | 73 41 | 13254 | 0.013444 |
| 1 2 2 1 | 3 1 2 5 | 74 41 | 13327 | -0.010815 |
| 1 2 2 1 | 2 2 2 5 | 73 42 | 13255 | 0.039924 |
| 1 2 2 1 | 5 2 2 5 | 76 42 | 13477 | 0.011649 |
| 1 2 2 1 | 2 3 2 5 | 73 43 | 13256 | 0.022592 |
| 1 2 2 1 | 2 7 2 5 | 73 47 | 13260 | -0.009366 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | 15283 | -0.011649 |
| 1 1 2 2 | 2 1 2 2 | 73 72 | 13285 | 0.012244 |
| 1 1 2 2 | 3 1 2 2 | 74 72 | 13358 | -0.011097 |
| 1 1 2 2 | 5 1 2 2 | 76 72 | 13507 | 0.010923 |
| 1 1 2 2 | 2 2 2 2 | 73 73 | 13286 | 0.021705 |
| 1 1 2 2 | 4 2 2 2 | 75 73 | 13433 | 0.013839 |
| 1 1 2 2 | 5 2 2 2 | 76 73 | 13508 | 0.043932 |
| 1 1 2 2 | 6 2 2 2 | 77 73 | 13584 | -0.017131 |
| 1 1 2 2 | 5 4 2 2 | 76 75 | 13510 | 0.013988 |
| 1 1 2 2 | 8 5 2 2 | 79 76 | 13742 | 0.009661 |
| 1 1 2 2 | 11 5 2 2 | 82 76 | 13982 | -0.009378 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | 15313 | -0.010923 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | 15314 | -0.043932 |
| 4 1 3 2 | 1 4 2 2 | 97 75 | 15316 | -0.013988 |
| 4 1 3 2 | 1 8 2 2 | 97 79 | 15320 | -0.009661 |
| 4 4 3 3 | 3 1 2 2 | 99 97 | 15533 | -0.009378 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | 16528 | 0.018110 |
| 3 3 1 1 | 2 2 5 5 | 42 42 | 16538 | 0.013498 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | 16580 | 0.018773 |
| 3 3 1 1 | 7 2 5 5 | 47 42 | 16758 | -0.012401 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | 17162 | -0.011649 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | 18907 | 0.026969 |
| 1 3 3 1 | 2 1 2 5 | 81 41 | 18916 | 0.013444 |
| 1 3 3 1 | 3 1 2 5 | 82 41 | 18997 | -0.010815 |
| 1 3 3 1 | 2 2 2 5 | 81 42 | 18917 | 0.039924 |
| 1 3 3 1 | 5 2 2 5 | 84 42 | 19163 | -0.011649 |
| 1 3 3 1 | 2 3 2 5 | 81 43 | 18918 | 0.022592 |
| 1 3 3 1 | 2 7 2 5 | 81 47 | 18922 | -0.009366 |
| 4 4 2 2 | 3 1 2 2 | 57 55 | 17286 | -0.009378 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | 18850 | -0.010923 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | 18930 | -0.043932 |
| 1 4 3 2 | 4 1 2 2 | 83 55 | 19093 | -0.013988 |
| 1 4 3 2 | 8 1 2 2 | 87 55 | 19431 | -0.009661 |
| 1 1 3 3 | 2 1 2 2 | 81 80 | 18955 | 0.012244 |
| 1 1 3 3 | 3 1 2 2 | 82 80 | 19036 | -0.011097 |
| 1 1 3 3 | 5 1 2 2 | 84 80 | 19201 | -0.010923 |
| 1 1 3 3 | 2 2 2 2 | 81 81 | 18956 | 0.021705 |
| 1 1 3 3 | 4 2 2 2 | 83 81 | 19119 | 0.013839 |
| 1 1 3 3 | 5 2 2 2 | 84 81 | 19202 | -0.043932 |
| 1 1 3 3 | 6 2 2 2 | 85 81 | 19286 | -0.017131 |
| 1 1 3 3 | 5 4 2 2 | 84 83 | 19204 | -0.013988 |
| 1 1 3 3 | 8 5 2 2 | 87 84 | 19460 | -0.009661 |
| 1 1 3 3 | 11 5 2 2 | 90 84 | 19724 | -0.009378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.194481
Printed all double excitations greater than 0.009332
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= 0.608642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543042 14.776924
2 0.608685 16.563158
Converged root to diff. -0.000043 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.695622106498831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0160 %
Double Excitation Contribution : 5.9840 %
||T1||/||T2|| : 3.9637
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 | | 0.944817 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.076461 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.063961 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.063961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.193924
Printed all double excitations greater than 0.048924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3100 %
Double Excitation Contribution : 3.6900 %
||T1||/||T2|| : 5.1088
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 | | -0.692459 |
| 3 3 | 1 2 | 136 | | 0.692459 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056850 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196275
Printed all double excitations greater than 0.038419
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.543042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543109 14.778760
Converged root to diff. -0.000067 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.761197516687844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0470 %
Double Excitation Contribution : 5.9530 %
||T1||/||T2|| : 3.9747
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 | | 0.944981 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.076261 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.063687 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.063687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.193956
Printed all double excitations greater than 0.048797
--------------------------
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= 0.579459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5073547577 13.8058252433
2 0.5659374672 15.3999418582
3 0.5788863083 15.7522977487
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.796952220812614
@@ 1 2 -459.738369511364112
@@ 1 3 -459.725420670253413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5991 %
Double Excitation Contribution (+/-): 0.2771 % / 1.1238 %
||T1||/||T2|| : 8.3896
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 | | 0.853573 |
| 1 1 | 2 5 | 86 | | 0.389689 |
| 1 1 | 4 5 | 88 | | 0.243663 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.026545 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.026545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.023672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2569 %
Double Excitation Contribution (+/-): 0.2834 % / 0.4597 %
||T1||/||T2|| : 11.5571
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 | | 0.687496 |
| 3 3 | 1 2 | 136 | | 0.687496 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.033150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0009 %
Double Excitation Contribution (+/-): 0.1898 % / 0.8093 %
||T1||/||T2|| : 9.9546
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 | | 0.353287 |
| 1 1 | 2 5 | 86 | | -0.423477 |
| 1 1 | 3 5 | 87 | | 0.229719 |
| 2 2 | 2 2 | 117 | | 0.553311 |
| 3 3 | 2 2 | 137 | | 0.553311 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.006376 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | 0.007543 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.006008 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.006522 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (-) 3892 | 0.004336 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.005141 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | -0.006889 |
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.007190 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | -0.007289 |
| 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.004465 |
| 1 1 1 1 | 9 2 5 4 | 93 65 | (-) 4343 | 0.004459 |
| 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | 0.006936 |
| 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | 0.004493 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | 0.004723 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.013497 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.007845 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | 0.011451 |
| 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | -0.005781 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.006945 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.005160 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.005326 |
| 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.005270 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.006801 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.016909 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | -0.004202 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.006538 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | 0.006497 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | 0.004511 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.010164 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.017926 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.011208 |
| 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005781 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.010109 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | 0.005595 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.009657 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.005720 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.009455 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | -0.004953 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | -0.006755 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | 0.004048 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.006027 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | -0.004419 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | 0.004894 |
| 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | -0.004314 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | 0.006599 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.005160 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.005326 |
| 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.005270 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.006801 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.016909 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | -0.004202 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.006538 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | 0.006497 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | -0.004511 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.010164 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.017926 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.011208 |
| 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005781 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.010109 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | 0.005595 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.009657 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.005720 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.009455 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | -0.004953 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | -0.006755 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | 0.004048 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.006027 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | -0.004419 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | 0.004894 |
| 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | 0.004314 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | 0.006599 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.010737 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.006775 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.006775 |
| 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.005143 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.006600 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.006600 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.010737 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004772 |
| 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | 0.004220 |
| 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | 0.004551 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.004549 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.009967 |
| 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | -0.015041 |
| 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.005193 |
| 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.005353 |
| 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | -0.006649 |
| 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.004322 |
| 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | 0.005621 |
| 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | -0.007647 |
| 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.005307 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004511 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.015041 |
| 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | -0.004314 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.006649 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.007647 |
| 1 1 2 2 | 2 1 2 2 | 73 72 | (-) 13285 | -0.004793 |
| 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | -0.006927 |
| 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | 0.006544 |
| 1 1 2 2 | 5 3 2 2 | 76 74 | (-) 13509 | -0.004005 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.006927 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.006544 |
| 4 1 3 2 | 1 3 2 2 | 97 74 | (-) 15315 | 0.004005 |
| 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.008594 |
| 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | -0.008594 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004772 |
| 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | 0.004220 |
| 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | 0.004551 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.004549 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004511 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.015041 |
| 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | -0.004314 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.006649 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.007647 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.009967 |
| 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | 0.015041 |
| 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.005193 |
| 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.005353 |
| 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | 0.006649 |
| 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.004322 |
| 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | 0.005621 |
| 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | 0.007647 |
| 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.005307 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.006927 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.006544 |
| 1 4 3 2 | 3 1 2 2 | 82 55 | (-) 19011 | -0.004005 |
| 1 1 3 3 | 2 1 2 2 | 81 80 | (-) 18955 | -0.004793 |
| 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | 0.006927 |
| 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | -0.006544 |
| 1 1 3 3 | 5 3 2 2 | 84 82 | (-) 19203 | 0.004005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.003998
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= 0.578886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507354 13.805814
2 0.565938 15.399943
3 0.578886 15.752298
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 -459.725420671765221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5991 %
Double Excitation Contribution (+/-): 0.2771 % / 1.1238 %
||T1||/||T2|| : 8.3896
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 | | 0.853574 |
| 1 1 | 2 5 | 86 | | 0.389687 |
| 1 1 | 4 5 | 88 | | 0.243662 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.026545 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.026545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.023672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2569 %
Double Excitation Contribution (+/-): 0.2834 % / 0.4597 %
||T1||/||T2|| : 11.5571
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 | | 0.687496 |
| 3 3 | 1 2 | 136 | | 0.687496 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.033150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0009 %
Double Excitation Contribution (+/-): 0.1898 % / 0.8093 %
||T1||/||T2|| : 9.9546
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 | | 0.353283 |
| 1 1 | 2 5 | 86 | | -0.423479 |
| 1 1 | 3 5 | 87 | | 0.229720 |
| 2 2 | 2 2 | 117 | | 0.553311 |
| 3 3 | 2 2 | 137 | | 0.553311 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.006376 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | 0.007543 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.006008 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.006522 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (-) 3892 | 0.004336 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.005141 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | -0.006889 |
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.007190 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | -0.007289 |
| 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.004465 |
| 1 1 1 1 | 9 2 5 4 | 93 65 | (-) 4343 | 0.004459 |
| 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | 0.006936 |
| 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | 0.004493 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | 0.004723 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.013496 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.007845 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | 0.011451 |
| 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | -0.005781 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.006945 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.005160 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.005326 |
| 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.005270 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.006801 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.016909 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | -0.004202 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.006538 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | 0.006497 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | 0.004511 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.010164 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.017926 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.011208 |
| 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005781 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.010109 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | 0.005595 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.009657 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.005720 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.009455 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | -0.004953 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | -0.006755 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | 0.004048 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.006027 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | -0.004419 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | 0.004894 |
| 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | -0.004314 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | 0.006599 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.005160 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.005326 |
| 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.005270 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.006801 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.016909 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | -0.004202 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.006538 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | 0.006497 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | -0.004511 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.010164 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.017926 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.011208 |
| 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005781 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.010109 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | 0.005595 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.009657 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.005720 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.009455 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | -0.004953 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | -0.006755 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | 0.004048 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.006027 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | -0.004419 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | 0.004894 |
| 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | 0.004314 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | 0.006599 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.010737 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.006775 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.006775 |
| 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.005143 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.006600 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.006600 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.010737 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004772 |
| 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | 0.004220 |
| 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | 0.004551 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.004549 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.009967 |
| 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | -0.015041 |
| 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.005193 |
| 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.005353 |
| 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | -0.006649 |
| 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.004322 |
| 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | 0.005621 |
| 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | -0.007647 |
| 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.005307 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004511 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.015041 |
| 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | -0.004314 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.006649 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.007647 |
| 1 1 2 2 | 2 1 2 2 | 73 72 | (-) 13285 | -0.004793 |
| 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | -0.006927 |
| 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | 0.006544 |
| 1 1 2 2 | 5 3 2 2 | 76 74 | (-) 13509 | -0.004005 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.006927 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.006544 |
| 4 1 3 2 | 1 3 2 2 | 97 74 | (-) 15315 | 0.004005 |
| 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.008594 |
| 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | -0.008594 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004772 |
| 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | 0.004220 |
| 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | 0.004551 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.004549 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004511 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.015041 |
| 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | -0.004314 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.006649 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.007647 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.009967 |
| 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | 0.015041 |
| 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.005193 |
| 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.005353 |
| 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | 0.006649 |
| 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.004322 |
| 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | 0.005621 |
| 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | 0.007647 |
| 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.005307 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.006927 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.006544 |
| 1 4 3 2 | 3 1 2 2 | 82 55 | (-) 19011 | -0.004005 |
| 1 1 3 3 | 2 1 2 2 | 81 80 | (-) 18955 | -0.004793 |
| 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | 0.006927 |
| 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | -0.006544 |
| 1 1 3 3 | 5 3 2 2 | 84 82 | (-) 19203 | 0.004005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.003998
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= 0.565938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507345 13.805554
2 0.565939 15.399971
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 -459.738368451912038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5991 %
Double Excitation Contribution (+/-): 0.2771 % / 1.1238 %
||T1||/||T2|| : 8.3895
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 | | 0.853578 |
| 1 1 | 2 5 | 86 | | 0.389688 |
| 1 1 | 4 5 | 88 | | 0.243664 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.026545 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.026545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.023672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2569 %
Double Excitation Contribution (+/-): 0.2834 % / 0.4597 %
||T1||/||T2|| : 11.5572
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 | | 0.687499 |
| 3 3 | 1 2 | 136 | | 0.687499 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.033150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017241
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.507345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507406 13.807212
Converged root to diff. -0.000061 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.796901242332808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6055 %
Double Excitation Contribution (+/-): 0.2756 % / 1.1188 %
||T1||/||T2|| : 8.4090
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 | | 0.853648 |
| 1 1 | 2 5 | 86 | | 0.389645 |
| 1 1 | 4 5 | 88 | | 0.243655 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.026428 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.026428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198601
Printed all double excitations greater than 0.023618
*******************************************************************************
--------------------------
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= 0.574163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3692249531 10.0471220576
2 0.4742086148 12.9038728138
3 0.5719324865 15.5630746321
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.935082025481847
@@ 2 2 -459.830098363710135
@@ 2 3 -459.732374492047143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5904 %
Double Excitation Contribution : 4.4096 %
||T1||/||T2|| : 4.6559
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 | | 0.951685 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.081635 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.062705 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.044280 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.045291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195541
Printed all double excitations greater than 0.041998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0108 %
Double Excitation Contribution : 3.9892 %
||T1||/||T2|| : 4.9059
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 | | 0.907818 |
| 1 2 | 3 2 | 74 | | -0.273669 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.046739 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.064233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.195970
Printed all double excitations greater than 0.039946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2261 %
Double Excitation Contribution : 4.7739 %
||T1||/||T2|| : 4.4662
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 | | 0.287697 |
| 1 2 | 3 2 | 74 | | 0.924476 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.087039 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.055993 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | -0.045275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195168
Printed all double excitations greater than 0.043698
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= 0.571932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369226 10.047149
2 0.474211 12.903925
3 0.571934 15.563116
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 -459.732372989681153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5904 %
Double Excitation Contribution : 4.4096 %
||T1||/||T2|| : 4.6559
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 | | 0.951686 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.081636 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.062705 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.044280 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.045291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195541
Printed all double excitations greater than 0.041998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0108 %
Double Excitation Contribution : 3.9892 %
||T1||/||T2|| : 4.9059
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 | | 0.907819 |
| 1 2 | 3 2 | 74 | | -0.273668 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.046739 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.064233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.195970
Printed all double excitations greater than 0.039946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2261 %
Double Excitation Contribution : 4.7739 %
||T1||/||T2|| : 4.4662
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 | | 0.287694 |
| 1 2 | 3 2 | 74 | | 0.924477 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.087039 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.055993 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | -0.045275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195168
Printed all double excitations greater than 0.043698
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= 0.474211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369323 10.049799
2 0.474318 12.906838
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= 0.474318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369323 10.049797
2 0.474318 12.906836
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.829989478181972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6175 %
Double Excitation Contribution : 4.3825 %
||T1||/||T2|| : 4.6710
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 | | 0.951858 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.081251 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.062300 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.044164 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.045070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.195568
Printed all double excitations greater than 0.041869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0261 %
Double Excitation Contribution : 3.9739 %
||T1||/||T2|| : 4.9157
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 | | 0.907915 |
| 1 2 | 3 2 | 74 | | -0.273666 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.046646 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.064028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.195986
Printed all double excitations greater than 0.039870
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369424 10.052547
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369424 10.052545
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.934882721112785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6436 %
Double Excitation Contribution : 4.3564 %
||T1||/||T2|| : 4.6856
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 | | 0.952012 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.080879 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.061906 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.044051 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.044858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.195595
Printed all double excitations greater than 0.041744
*******************************************************************************
--------------------------
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= 0.560080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3535053298 9.6193693497
2 0.4385648535 11.9339567286
3 0.5584287561 15.1956194365
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.950801648732693
@@ 2 2 -459.865742125077702
@@ 2 3 -459.745878222425858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7759 %
Double Excitation Contribution (+/-): 0.2608 % / 0.9632 %
||T1||/||T2|| : 8.9830
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 | | 0.931333 |
| 1 2 | 2 2 | 73 | | 0.265740 |
| 1 2 | 4 2 | 75 | | 0.210398 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.037112 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.024291 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.029894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0457 %
Double Excitation Contribution (+/-): 0.1785 % / 0.7758 %
||T1||/||T2|| : 10.1879
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 | | -0.277271 |
| 1 2 | 2 2 | 73 | | 0.870089 |
| 1 2 | 3 2 | 74 | | -0.351592 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7440 %
Double Excitation Contribution (+/-): 0.2405 % / 1.0156 %
||T1||/||T2|| : 8.8665
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 | | 0.357635 |
| 1 2 | 3 2 | 74 | | 0.916273 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.029798 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.028810 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | 0.023558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022415
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= 0.558429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353504 9.619346
2 0.438565 11.933960
3 0.558428 15.195608
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.745878651452870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7759 %
Double Excitation Contribution (+/-): 0.2608 % / 0.9632 %
||T1||/||T2|| : 8.9830
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 | | 0.931335 |
| 1 2 | 2 2 | 73 | | 0.265732 |
| 1 2 | 4 2 | 75 | | 0.210398 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.037112 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.024291 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.029894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0457 %
Double Excitation Contribution (+/-): 0.1785 % / 0.7758 %
||T1||/||T2|| : 10.1879
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 | | -0.277262 |
| 1 2 | 2 2 | 73 | | 0.870092 |
| 1 2 | 3 2 | 74 | | -0.351591 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7440 %
Double Excitation Contribution (+/-): 0.2405 % / 1.0156 %
||T1||/||T2|| : 8.8665
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 | | 0.357632 |
| 1 2 | 3 2 | 74 | | 0.916274 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.029798 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.028810 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | 0.023558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022415
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= 0.438565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353605 9.622089
2 0.438665 11.936694
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= 0.438665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353605 9.622090
2 0.438665 11.936694
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.865641546186907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7852 %
Double Excitation Contribution (+/-): 0.2585 % / 0.9563 %
||T1||/||T2|| : 9.0175
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 | | 0.931428 |
| 1 2 | 2 2 | 73 | | 0.265622 |
| 1 2 | 4 2 | 75 | | 0.210354 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.036895 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.024078 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.029668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.022044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0508 %
Double Excitation Contribution (+/-): 0.1773 % / 0.7719 %
||T1||/||T2|| : 10.2155
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 | | -0.277213 |
| 1 2 | 2 2 | 73 | | 0.870131 |
| 1 2 | 3 2 | 74 | | -0.351601 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199049
Printed all double excitations greater than 0.019485
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.353605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353675 9.623990
Converged root to diff. -0.000070 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.950631829365932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7911 %
Double Excitation Contribution (+/-): 0.2570 % / 0.9519 %
||T1||/||T2|| : 9.0401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.931481 |
| 1 2 | 2 2 | 73 | | 0.265562 |
| 1 2 | 4 2 | 75 | | 0.210343 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.036755 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.023940 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.029524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021990
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 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= 0.574163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3692249531 10.0471220576
2 0.4742086148 12.9038728138
3 0.5719324865 15.5630746321
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.935082025481904
@@ 3 2 -459.830098363710135
@@ 3 3 -459.732374492047143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5904 %
Double Excitation Contribution : 4.4096 %
||T1||/||T2|| : 4.6559
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 | | 0.951685 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.044280 |
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.045291 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.062705 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.081635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195541
Printed all double excitations greater than 0.041998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0108 %
Double Excitation Contribution : 3.9892 %
||T1||/||T2|| : 4.9059
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 | | 0.907818 |
| 1 3 | 3 2 | 82 | | -0.273669 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.064233 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.046739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.195970
Printed all double excitations greater than 0.039946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2261 %
Double Excitation Contribution : 4.7739 %
||T1||/||T2|| : 4.4662
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 | | 0.287697 |
| 1 3 | 3 2 | 82 | | 0.924476 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | -0.045275 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.055993 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.087039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195168
Printed all double excitations greater than 0.043698
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= 0.571932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369226 10.047149
2 0.474211 12.903925
3 0.571934 15.563116
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 -459.732372989681153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5904 %
Double Excitation Contribution : 4.4096 %
||T1||/||T2|| : 4.6559
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 | | 0.951686 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.044280 |
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.045291 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.062705 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.081636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195541
Printed all double excitations greater than 0.041998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0108 %
Double Excitation Contribution : 3.9892 %
||T1||/||T2|| : 4.9059
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 | | 0.907819 |
| 1 3 | 3 2 | 82 | | -0.273668 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.064233 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.046739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.195970
Printed all double excitations greater than 0.039946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2261 %
Double Excitation Contribution : 4.7739 %
||T1||/||T2|| : 4.4662
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 | | 0.287694 |
| 1 3 | 3 2 | 82 | | 0.924477 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | -0.045275 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.055993 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.087039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195168
Printed all double excitations greater than 0.043698
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= 0.474211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369323 10.049799
2 0.474318 12.906838
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= 0.474318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369323 10.049797
2 0.474318 12.906836
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.829989478182029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6175 %
Double Excitation Contribution : 4.3825 %
||T1||/||T2|| : 4.6710
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 | | 0.951858 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.044164 |
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.045070 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.062300 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.081251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.195568
Printed all double excitations greater than 0.041869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0261 %
Double Excitation Contribution : 3.9739 %
||T1||/||T2|| : 4.9157
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 | | 0.907915 |
| 1 3 | 3 2 | 82 | | -0.273666 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.064028 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.046646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.195986
Printed all double excitations greater than 0.039870
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369424 10.052547
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369424 10.052545
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.934882721112785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6436 %
Double Excitation Contribution : 4.3564 %
||T1||/||T2|| : 4.6856
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 | | 0.952012 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.044051 |
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.044858 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.061906 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.080879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.195595
Printed all double excitations greater than 0.041744
*******************************************************************************
--------------------------
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= 0.560080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3535053298 9.6193693497
2 0.4385648535 11.9339567286
3 0.5584287561 15.1956194365
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.950801648732750
@@ 3 2 -459.865742125077702
@@ 3 3 -459.745878222425858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7759 %
Double Excitation Contribution (+/-): 0.2608 % / 0.9632 %
||T1||/||T2|| : 8.9830
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 | | 0.931333 |
| 1 3 | 2 2 | 81 | | 0.265740 |
| 1 3 | 4 2 | 83 | | 0.210398 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.029894 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.037112 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.024291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0457 %
Double Excitation Contribution (+/-): 0.1785 % / 0.7758 %
||T1||/||T2|| : 10.1879
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 | | -0.277271 |
| 1 3 | 2 2 | 81 | | 0.870089 |
| 1 3 | 3 2 | 82 | | -0.351592 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7440 %
Double Excitation Contribution (+/-): 0.2405 % / 1.0156 %
||T1||/||T2|| : 8.8665
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 | | 0.357635 |
| 1 3 | 3 2 | 82 | | 0.916273 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | 0.023558 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.028810 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.029798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022415
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= 0.558429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353504 9.619346
2 0.438565 11.933960
3 0.558428 15.195608
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.745878651452870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7759 %
Double Excitation Contribution (+/-): 0.2608 % / 0.9632 %
||T1||/||T2|| : 8.9830
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 | | 0.931335 |
| 1 3 | 2 2 | 81 | | 0.265732 |
| 1 3 | 4 2 | 83 | | 0.210398 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.029894 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.037112 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.024291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0457 %
Double Excitation Contribution (+/-): 0.1785 % / 0.7758 %
||T1||/||T2|| : 10.1879
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 | | -0.277262 |
| 1 3 | 2 2 | 81 | | 0.870092 |
| 1 3 | 3 2 | 82 | | -0.351591 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7440 %
Double Excitation Contribution (+/-): 0.2405 % / 1.0156 %
||T1||/||T2|| : 8.8665
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 | | 0.357632 |
| 1 3 | 3 2 | 82 | | 0.916274 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | 0.023558 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.028810 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.029798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022415
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= 0.438565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353605 9.622089
2 0.438665 11.936694
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= 0.438665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353605 9.622090
2 0.438665 11.936694
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.865641546186907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7852 %
Double Excitation Contribution (+/-): 0.2585 % / 0.9563 %
||T1||/||T2|| : 9.0175
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 | | 0.931428 |
| 1 3 | 2 2 | 81 | | 0.265622 |
| 1 3 | 4 2 | 83 | | 0.210354 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.029668 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.036895 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.024078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.022044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0508 %
Double Excitation Contribution (+/-): 0.1773 % / 0.7719 %
||T1||/||T2|| : 10.2155
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 | | -0.277213 |
| 1 3 | 2 2 | 81 | | 0.870131 |
| 1 3 | 3 2 | 82 | | -0.351601 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199049
Printed all double excitations greater than 0.019485
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.353605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353675 9.623990
Converged root to diff. -0.000070 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.950631829365932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7911 %
Double Excitation Contribution (+/-): 0.2570 % / 0.9519 %
||T1||/||T2|| : 9.0401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.931481 |
| 1 3 | 2 2 | 81 | | 0.265562 |
| 1 3 | 4 2 | 83 | | 0.210343 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.029524 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.036755 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.023940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021990
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 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= 0.649515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6086354468 16.5618129855
2 0.6113692784 16.6362043279
3 0.6489212113 17.6580444032
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.695671531785592
@@ 4 2 -459.692937700171854
@@ 4 3 -459.655385767221503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5566 %
Double Excitation Contribution : 4.4434 %
||T1||/||T2|| : 4.6374
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 | | 0.689745 |
| 3 2 | 1 2 | 31 | | 0.689745 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.061103 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052293 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.061103 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195506
Printed all double excitations greater than 0.042159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7548 %
Double Excitation Contribution : 4.2452 %
||T1||/||T2|| : 4.7493
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 | | 0.689745 |
| 3 2 | 1 2 | 31 | | -0.689745 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049763 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049763 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049763 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195709
Printed all double excitations greater than 0.041208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1803 %
Double Excitation Contribution : 3.8197 %
||T1||/||T2|| : 5.0180
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 | | -0.691234 |
| 3 2 | 2 2 | 32 | | 0.691234 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009618 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009618 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.010635 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.010635 |
| 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | -0.008732 |
| 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | 0.008732 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.008532 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.019211 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.013427 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.038509 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.010640 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.009751 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.038509 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009751 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.014937 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.023027 |
| 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | 0.007895 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.019679 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.023027 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.019679 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.038509 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.023027 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009751 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.019679 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.008532 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.019211 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.014937 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | 0.013427 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.038509 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.023027 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.010640 |
| 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | -0.007895 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.009751 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.019679 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.012608 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.012371 |
| 1 1 3 2 | 19 5 1 1 | 77 55 | 5477 | 0.008273 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.016006 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.012608 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.012608 |
| 1 1 3 2 | 18 11 1 2 | 76 82 | 8176 | -0.012371 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.012371 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.012608 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | 8374 | -0.012371 |
| 1 1 3 2 | 19 13 1 2 | 77 84 | 8377 | 0.008273 |
| 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | 0.016006 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | 8476 | 0.008273 |
| 1 1 3 2 | 18 14 2 2 | 97 85 | 8497 | -0.008273 |
| 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | 0.016006 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.016006 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.025956 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.014841 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.025956 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | -0.008940 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | -0.008616 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.017671 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.013009 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008143 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.012247 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.017622 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.012499 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.016446 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.017622 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.010916 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.012499 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.022504 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.010113 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.017671 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | 0.008046 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.025956 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.017622 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.012499 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.009832 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.017092 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.026425 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | -0.008616 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.016542 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.017671 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.011025 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.010436 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.015686 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.011273 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.015018 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.017671 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.016446 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.009832 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.017092 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.014841 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.025956 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | -0.017622 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.010916 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.012499 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | 0.008940 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | 0.008616 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.017671 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.010436 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.015686 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.011273 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.015018 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.017671 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.012247 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.026425 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | 0.008616 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.016542 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.017671 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.011025 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.022504 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.010113 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.013009 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008143 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.017671 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | -0.008046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.196143
Printed all double excitations greater than 0.007818
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= 0.648921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608636 16.561827
2 0.611370 16.636216
3 0.648922 17.658058
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.655385280985683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5566 %
Double Excitation Contribution : 4.4434 %
||T1||/||T2|| : 4.6374
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 | | 0.689745 |
| 3 2 | 1 2 | 31 | | 0.689745 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.061103 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052293 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.061103 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195506
Printed all double excitations greater than 0.042159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7548 %
Double Excitation Contribution : 4.2452 %
||T1||/||T2|| : 4.7493
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 | | 0.689745 |
| 3 2 | 1 2 | 31 | | -0.689745 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049763 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049763 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049763 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195709
Printed all double excitations greater than 0.041208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1803 %
Double Excitation Contribution : 3.8197 %
||T1||/||T2|| : 5.0180
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 | | -0.691234 |
| 3 2 | 2 2 | 32 | | 0.691234 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009618 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009618 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.010635 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.010635 |
| 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | -0.008732 |
| 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | 0.008732 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.008532 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.019211 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.013427 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.038509 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.010640 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.009751 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.038509 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009751 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.014937 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.023027 |
| 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | 0.007895 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.019679 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.023027 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.019679 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.038509 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.023027 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009751 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.019679 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.008532 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.019211 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.014937 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | 0.013427 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.038509 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.023027 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.010640 |
| 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | -0.007895 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.009751 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.019679 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.012608 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.012371 |
| 1 1 3 2 | 19 5 1 1 | 77 55 | 5477 | 0.008273 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.016006 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.012608 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.012608 |
| 1 1 3 2 | 18 11 1 2 | 76 82 | 8176 | -0.012371 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.012371 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.012608 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | 8374 | -0.012371 |
| 1 1 3 2 | 19 13 1 2 | 77 84 | 8377 | 0.008273 |
| 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | 0.016006 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | 8476 | 0.008273 |
| 1 1 3 2 | 18 14 2 2 | 97 85 | 8497 | -0.008273 |
| 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | 0.016006 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.016006 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.025956 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.014841 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.025956 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | -0.008940 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | -0.008616 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.017671 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.013009 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008143 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.012247 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.017622 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.012499 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.016446 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.017622 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.010916 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.012499 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.022504 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.010113 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.017671 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | 0.008046 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.025956 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.017622 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.012499 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.009832 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.017092 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.026425 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | -0.008616 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.016542 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.017671 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.011025 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.010436 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.015686 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.011273 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.015018 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.017671 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.016446 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.009832 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.017092 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.014841 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.025956 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | -0.017622 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.010916 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.012499 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | 0.008940 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | 0.008616 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.017671 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.010436 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.015686 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.011273 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.015018 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.017671 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.012247 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.026425 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | 0.008616 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.016542 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.017671 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.011025 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.022504 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.010113 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.013009 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008143 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.017671 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | -0.008046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.196143
Printed all double excitations greater than 0.007818
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= 0.611370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608680 16.563019
2 0.611408 16.637246
Converged root to diff. -0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.692899434987964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5657 %
Double Excitation Contribution : 4.4343 %
||T1||/||T2|| : 4.6424
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 | | 0.689778 |
| 3 2 | 1 2 | 31 | | 0.689778 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.061041 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052214 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.061041 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195515
Printed all double excitations greater than 0.042116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7620 %
Double Excitation Contribution : 4.2380 %
||T1||/||T2|| : 4.7535
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 | | 0.689771 |
| 3 2 | 1 2 | 31 | | -0.689771 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049702 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049702 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049702 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195716
Printed all double excitations greater than 0.041173
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.608680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608682 16.563083
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.695624856200538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5657 %
Double Excitation Contribution : 4.4343 %
||T1||/||T2|| : 4.6424
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 | | 0.689778 |
| 3 2 | 1 2 | 31 | | 0.689778 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.061041 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052214 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.061041 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195515
Printed all double excitations greater than 0.042116
*******************************************************************************
--------------------------
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= 0.621155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5916389403 16.0993145174
2 0.6127783571 16.6745473101
3 0.6210820624 16.9005026267
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.712668038266088
@@ 4 2 -459.691528621458644
@@ 4 3 -459.683224916112238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9653 %
Double Excitation Contribution (+/-): 0.1802 % / 0.8545 %
||T1||/||T2|| : 9.7799
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 | | 0.699897 |
| 3 2 | 1 2 | 31 | | 0.699897 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023320 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6936 %
Double Excitation Contribution (+/-): 0.2006 % / 1.1058 %
||T1||/||T2|| : 8.6918
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 | | -0.700877 |
| 3 2 | 1 2 | 31 | | 0.700877 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.029258 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.029258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198689
Printed all double excitations greater than 0.022859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1840 %
Double Excitation Contribution (+/-): 0.1304 % / 0.6856 %
||T1||/||T2|| : 11.0246
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 | | 0.698152 |
| 3 2 | 2 2 | 32 | | 0.698152 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.019430 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.019430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199182
Printed all double excitations greater than 0.018067
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= 0.621082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591639 16.099315
2 0.612778 16.674547
3 0.621082 16.900503
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.683224889503094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9653 %
Double Excitation Contribution (+/-): 0.1802 % / 0.8545 %
||T1||/||T2|| : 9.7799
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 | | 0.699897 |
| 3 2 | 1 2 | 31 | | 0.699897 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023320 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6936 %
Double Excitation Contribution (+/-): 0.2006 % / 1.1058 %
||T1||/||T2|| : 8.6918
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 | | -0.700877 |
| 3 2 | 1 2 | 31 | | 0.700877 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.029258 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.029258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198689
Printed all double excitations greater than 0.022859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1840 %
Double Excitation Contribution (+/-): 0.1304 % / 0.6856 %
||T1||/||T2|| : 11.0246
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 | | 0.698152 |
| 3 2 | 2 2 | 32 | | 0.698152 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.019430 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.019430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199182
Printed all double excitations greater than 0.018067
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= 0.612778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591640 16.099331
2 0.612778 16.674550
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.691528515044752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9653 %
Double Excitation Contribution (+/-): 0.1802 % / 0.8545 %
||T1||/||T2|| : 9.7799
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 | | 0.699897 |
| 3 2 | 1 2 | 31 | | 0.699897 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023320 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6936 %
Double Excitation Contribution (+/-): 0.2006 % / 1.1058 %
||T1||/||T2|| : 8.6918
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 | | -0.700877 |
| 3 2 | 1 2 | 31 | | 0.700877 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.029258 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.029258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198689
Printed all double excitations greater than 0.022859
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.591640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591664 16.100002
Converged root to diff. -0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.712642783318074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9666 %
Double Excitation Contribution (+/-): 0.1800 % / 0.8534 %
||T1||/||T2|| : 9.7861
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 | | 0.699902 |
| 3 2 | 1 2 | 31 | | 0.699902 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023293 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020331
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0326459887
Total MP2 energy: -460.2781910947
Total CC2 energy: -460.2789496407
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5504161 | 14.97758 | 120802.360 | 96.58 |
| ^1A1 | 2 | 0.6156302 | 16.75215 | 135115.221 | 97.94 |
| ^1A1 | 3 | 0.6526002 | 17.75815 | 143229.177 | 97.21 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5131483 | 13.96347 | 112623.024 | 99.16 |
| ^3A1 | 2 | 0.5683485 | 15.46555 | 124738.084 | 99.51 |
| ^3A1 | 3 | 0.5834406 | 15.87623 | 128050.420 | 99.39 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3731868 | 10.15493 | 81905.039 | 97.13 |
| ^1B1 | 2 | 0.4800454 | 13.06270 | 105357.780 | 97.60 |
| ^1B1 | 3 | 0.5792829 | 15.76309 | 127137.900 | 97.22 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3567053 | 9.70645 | 78287.770 | 99.16 |
| ^3B1 | 2 | 0.4422663 | 12.03468 | 97066.234 | 99.38 |
| ^3B1 | 3 | 0.5640444 | 15.34843 | 123793.433 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3731868 | 10.15493 | 81905.039 | 97.13 |
| ^1B2 | 2 | 0.4800454 | 13.06270 | 105357.780 | 97.60 |
| ^1B2 | 3 | 0.5792829 | 15.76309 | 127137.900 | 97.22 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3567053 | 9.70645 | 78287.770 | 99.16 |
| ^3B2 | 2 | 0.4422663 | 12.03468 | 97066.234 | 99.38 |
| ^3B2 | 3 | 0.5640444 | 15.34843 | 123793.433 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6156305 | 16.75216 | 135115.273 | 97.52 |
| ^1A2 | 2 | 0.6185515 | 16.83164 | 135756.357 | 97.64 |
| ^1A2 | 3 | 0.6569217 | 17.87575 | 144177.644 | 97.88 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5963452 | 16.22738 | 130882.641 | 99.35 |
| ^3A2 | 2 | 0.6202975 | 16.87915 | 136139.558 | 99.25 |
| ^3A2 | 3 | 0.6255189 | 17.02124 | 137285.529 | 99.51 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7285335834
2 ^1A1 -459.6633193926
3 ^1A1 -459.6263494870
1 ^3A1 -459.7658013822
2 ^3A1 -459.7106011041
3 ^3A1 -459.6955089933
1 ^1B1 -459.9057628220
2 ^1B1 -459.7989042707
3 ^1B1 -459.6996667392
1 ^3B1 -459.9222443122
2 ^3B1 -459.8366833341
3 ^3B1 -459.7149052528
1 ^1B2 -459.9057628220
2 ^1B2 -459.7989042707
3 ^1B2 -459.6996667392
1 ^3B2 -459.9222443122
2 ^3B2 -459.8366833341
3 ^3B2 -459.7149052528
1 ^1A2 -459.6633191520
2 ^1A2 -459.6603981615
3 ^1A2 -459.6220279535
1 ^3A2 -459.6826044431
2 ^3A2 -459.6586521687
3 ^3A2 -459.6534307378
Total SCF energy: -460.0326459887
Total RSTAR energy: -460.2789496407
Total CCSD energy: -460.2961018802
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5454330 | 14.84199 | 119708.696 | 95.15 |
| ^1A1 | 2 | 0.6105720 | 16.61451 | 134005.073 | 96.82 |
| ^1A1 | 3 | 0.6447615 | 17.54485 | 141508.795 | 95.39 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5085690 | 13.83887 | 111617.983 | 98.85 |
| ^3A1 | 2 | 0.5666029 | 15.41805 | 124354.959 | 99.35 |
| ^3A1 | 3 | 0.5794592 | 15.76789 | 127176.594 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3712969 | 10.10350 | 81490.252 | 96.29 |
| ^1B1 | 2 | 0.4756762 | 12.94381 | 104398.849 | 96.47 |
| ^1B1 | 3 | 0.5741635 | 15.62378 | 126014.317 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3549633 | 9.65904 | 77905.444 | 98.98 |
| ^3B1 | 2 | 0.4393392 | 11.95503 | 96423.811 | 99.17 |
| ^3B1 | 3 | 0.5600798 | 15.24055 | 122923.299 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3712969 | 10.10350 | 81490.252 | 96.29 |
| ^1B2 | 2 | 0.4756762 | 12.94381 | 104398.849 | 96.47 |
| ^1B2 | 3 | 0.5741635 | 15.62378 | 126014.317 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3549633 | 9.65904 | 77905.444 | 98.98 |
| ^3B2 | 2 | 0.4393392 | 11.95503 | 96423.811 | 99.17 |
| ^3B2 | 3 | 0.5600798 | 15.24055 | 122923.299 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6105720 | 16.61451 | 134005.053 | 96.18 |
| ^1A2 | 2 | 0.6131619 | 16.68498 | 134573.472 | 96.35 |
| ^1A2 | 3 | 0.6495148 | 17.67420 | 142552.026 | 96.52 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5930871 | 16.13872 | 130167.573 | 99.11 |
| ^3A2 | 2 | 0.6142534 | 16.71469 | 134813.048 | 98.89 |
| ^3A2 | 3 | 0.6211550 | 16.90249 | 136327.770 | 99.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7506689216
2 ^1A1 -459.6855298376
3 ^1A1 -459.6513403630
1 ^3A1 -459.7875329269
2 ^3A1 -459.7294989893
3 ^3A1 -459.7166426777
1 ^1B1 -459.9248049709
2 ^1B1 -459.8204257215
3 ^1B1 -459.7219384017
1 ^3B1 -459.9411385570
2 ^3B1 -459.8567626662
3 ^3B1 -459.7360221123
1 ^1B2 -459.9248049709
2 ^1B2 -459.8204257215
3 ^1B2 -459.7219384017
1 ^3B2 -459.9411385570
2 ^3B2 -459.8567626662
3 ^3B2 -459.7360221123
1 ^1A2 -459.6855299258
2 ^1A2 -459.6829400212
3 ^1A2 -459.6465870530
1 ^3A2 -459.7030147729
2 ^3A2 -459.6818484315
3 ^3A2 -459.6749468480
Total SCF energy: -460.0326459887
Total RSTAR energy: -460.2961018802
Total CC3 energy: -460.3043069785
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5431095 | 14.77876 | 119198.748 | 94.05 |
| ^1A1 | 2 | 0.6086849 | 16.56316 | 133590.887 | 96.31 |
| ^1A1 | 3 | 0.6432557 | 17.50388 | 141178.317 | 94.56 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5074057 | 13.80721 | 111362.686 | 98.61 |
| ^3A1 | 2 | 0.5659385 | 15.39997 | 124209.148 | 99.26 |
| ^3A1 | 3 | 0.5788863 | 15.75230 | 127050.858 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3694243 | 10.05255 | 81079.252 | 95.64 |
| ^1B1 | 2 | 0.4743175 | 12.90684 | 104100.658 | 96.03 |
| ^1B1 | 3 | 0.5719340 | 15.56312 | 125525.000 | 95.23 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3536751 | 9.62399 | 77622.722 | 98.79 |
| ^3B1 | 2 | 0.4386654 | 11.93669 | 96275.933 | 99.05 |
| ^3B1 | 3 | 0.5584283 | 15.19561 | 122560.850 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3694243 | 10.05255 | 81079.252 | 95.64 |
| ^1B2 | 2 | 0.4743175 | 12.90684 | 104100.658 | 96.03 |
| ^1B2 | 3 | 0.5719340 | 15.56312 | 125525.000 | 95.23 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3536751 | 9.62399 | 77622.722 | 98.79 |
| ^3B2 | 2 | 0.4386654 | 11.93669 | 96275.933 | 99.05 |
| ^3B2 | 3 | 0.5584283 | 15.19561 | 122560.850 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6086821 | 16.56308 | 133590.283 | 95.57 |
| ^1A2 | 2 | 0.6114075 | 16.63725 | 134188.444 | 95.76 |
| ^1A2 | 3 | 0.6489217 | 17.65806 | 142421.849 | 96.18 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5916642 | 16.10000 | 129855.280 | 98.97 |
| ^3A2 | 2 | 0.6127785 | 16.67455 | 134489.326 | 98.69 |
| ^3A2 | 3 | 0.6210821 | 16.90050 | 136311.761 | 99.18 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7611975167
2 ^1A1 -459.6956221065
3 ^1A1 -459.6610512295
1 ^3A1 -459.7969012423
2 ^3A1 -459.7383684519
3 ^3A1 -459.7254206718
1 ^1B1 -459.9348827211
2 ^1B1 -459.8299894782
3 ^1B1 -459.7323729897
1 ^3B1 -459.9506318294
2 ^3B1 -459.8656415462
3 ^3B1 -459.7458786515
1 ^1B2 -459.9348827211
2 ^1B2 -459.8299894782
3 ^1B2 -459.7323729897
1 ^3B2 -459.9506318294
2 ^3B2 -459.8656415462
3 ^3B2 -459.7458786515
1 ^1A2 -459.6956248562
2 ^1A2 -459.6928994350
3 ^1A2 -459.6553852810
1 ^3A2 -459.7126427833
2 ^3A2 -459.6915285150
3 ^3A2 -459.6832248895
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 3950.266 1002.030
Date and time (Linux) : Thu Jan 16 09:30:01 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 5 minutes 51 seconds
Total wall time used in DALTON: 16 minutes 42 seconds
Date and time (Linux) : Thu Jan 16 09:30:01 2020
Host name : nazare094.cluster
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