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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 09:26:23 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 2.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.06162923 Isotope 1
1 : 0.00000000 0.00000000 -2.13837077 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 81 54
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.1383707690
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0616292310
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 : 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.327679 0.000000 1.000000 0.000000
IC 1.327679 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 380648.49 MHz ( 12.697067 cm-1)
@ Nuclear repulsion energy : 7.727272727273 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 26 12 12 4
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H pz 6
5 H pz 9
6 H dxx 10
7 H dyy 13
8 H dzz 15
9 Cl s 16
10 Cl s 17
11 Cl s 18
12 Cl s 19
13 Cl s 20
14 Cl pz 23
15 Cl pz 26
16 Cl pz 29
17 Cl pz 32
18 Cl dxx 33
19 Cl dyy 36
20 Cl dzz 38
21 Cl dxx 39
22 Cl dyy 42
23 Cl dzz 44
24 Cl fxxz 47
25 Cl fyyz 52
26 Cl fzzz 54
Symmetry B1 ( 2)
27 H px 4
28 H px 7
29 H dxz 12
30 Cl px 21
31 Cl px 24
32 Cl px 27
33 Cl px 30
34 Cl dxz 35
35 Cl dxz 41
36 Cl fxxx 45
37 Cl fxyy 48
38 Cl fxzz 50
Symmetry B2 ( 3)
39 H py 5
40 H py 8
41 H dyz 14
42 Cl py 22
43 Cl py 25
44 Cl py 28
45 Cl py 31
46 Cl dyz 37
47 Cl dyz 43
48 Cl fxxy 46
49 Cl fyyy 51
50 Cl fyzz 53
Symmetry A2 ( 4)
51 H dxy 11
52 Cl dxy 34
53 Cl dxy 40
54 Cl fxyz 49
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -1.09067384 -2.77221621 -9.24711792
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
-104.884403 -10.690540 -8.073244 -2.519022 -0.694003
-0.274069 -0.222224 -0.100529 -0.018114
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 09:26:23 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 -459.984316145 1.47D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003123
@ MULPOP H 0.17; Cl -0.17;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.090966449 3.01D-01 -1.07D-01 5 2 2 0
Virial theorem: -V/T = 1.998829
@ MULPOP H 0.13; Cl -0.13;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.097929981 8.15D-02 -6.96D-03 5 2 2 0
Virial theorem: -V/T = 1.999829
@ MULPOP H 0.12; Cl -0.12;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.098648878 2.03D-02 -7.19D-04 5 2 2 0
Virial theorem: -V/T = 1.999574
@ MULPOP H 0.14; Cl -0.14;
-----------------------------------------------------------------------------
@ 5 -460.098720988 3.35D-03 -7.21D-05 5 2 2 0
Virial theorem: -V/T = 1.999595
@ MULPOP H 0.14; Cl -0.14;
-----------------------------------------------------------------------------
@ 6 -460.098722834 7.45D-04 -1.85D-06 5 2 2 0
Virial theorem: -V/T = 1.999596
@ MULPOP H 0.14; Cl -0.14;
-----------------------------------------------------------------------------
@ 7 -460.098722910 2.05D-04 -7.52D-08 5 2 2 0
Virial theorem: -V/T = 1.999598
@ MULPOP H 0.14; Cl -0.14;
-----------------------------------------------------------------------------
@ 8 -460.098722916 4.35D-05 -6.89D-09 5 2 2 0
Virial theorem: -V/T = 1.999598
@ MULPOP H 0.14; Cl -0.14;
-----------------------------------------------------------------------------
@ 9 -460.098722917 2.98D-06 -2.54D-10 5 2 2 0
Virial theorem: -V/T = 1.999598
@ MULPOP H 0.14; Cl -0.14;
-----------------------------------------------------------------------------
@ 10 -460.098722917 4.39D-07 -6.82D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.098722916659 4.39D-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 -104.84291447 -10.57062798 -8.03828248 -1.14010960 -0.64716774
0.13790886 0.31426459 0.38508232 0.57435634 0.65553462
0.94866315 1.43865689 1.57402877 1.69139208 2.15024112
2.23495532 2.33118268 2.35627592 3.31330742 3.66091790
4.15758722 4.54839526 5.04569450 5.24954247 6.74871401
2 B1 -8.03532626 -0.47878235 0.43184848 0.56835505 1.11589659
1.73138085 2.18117950 2.40495447 2.65265232 3.98262335
4.34772020 4.62064849
3 B2 -8.03532626 -0.47878235 0.43184848 0.56835505 1.11589659
1.73138085 2.18117950 2.40495447 2.65265232 3.98262335
4.34772020 4.62064849
4 A2 0.65553462 2.23495532 2.33118268 3.66091790
E(LUMO) : 0.13790886 au (symmetry 1)
- E(HOMO) : -0.47878235 au (symmetry 3)
------------------------------------------
gap : 0.61669121 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.113 0.029
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.098722916659
@ Nuclear repulsion: 7.727272727273
@ Electronic energy: -467.825995643932
@ Final gradient norm: 0.000000438895
Date and time (Linux) : Thu Jan 16 09:26:23 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 0.0021 -0.4625 0.6654 -0.3366 0.0250
2 H :s -0.0000 -0.0015 -0.0023 0.1242 -0.0627 0.1370 -1.6521
3 H :s -0.0000 -0.0001 -0.0006 0.1635 -0.1964 -2.1881 0.3886
4 H :pz 0.0000 -0.0001 -0.0000 -0.0147 0.0140 0.0070 -0.0167
5 H :pz -0.0000 -0.0006 -0.0006 -0.0166 0.0193 -0.1563 0.0044
6 H :dxx 0.0000 0.0000 -0.0000 -0.0005 -0.0021 -0.0154 0.0683
7 H :dyy 0.0000 0.0000 -0.0000 -0.0005 -0.0021 -0.0154 0.0683
8 H :dzz -0.0000 -0.0002 -0.0001 -0.0033 0.0006 -0.0355 0.0602
9 Cl :s -1.0000 -0.0007 -0.0001 0.0022 -0.0001 -0.0156 -0.0079
10 Cl :s 0.0001 0.9949 -0.0041 0.0228 -0.0078 -0.0913 -0.0387
11 Cl :s 0.0005 -0.0100 0.0028 -0.8688 -0.3393 0.0954 0.0137
12 Cl :s -0.0000 0.0052 0.0010 -0.0065 0.0104 -0.2026 -0.1688
13 Cl :s -0.0002 -0.0031 -0.0010 0.0340 -0.1796 2.3380 1.2252
14 Cl :pz 0.0000 -0.0047 -1.0065 -0.0229 0.0435 0.1317 0.2434
15 Cl :pz -0.0001 -0.0033 -0.0251 0.0828 -0.6718 0.1379 0.7356
16 Cl :pz -0.0000 0.0003 0.0086 0.0199 -0.0443 -0.2151 -0.3592
17 Cl :pz 0.0000 0.0015 0.0112 -0.0190 0.0595 -1.1523 -1.4454
18 Cl :dxx -0.0001 0.0010 -0.0005 0.0019 -0.0110 -0.0167 0.0127
19 Cl :dyy -0.0001 0.0010 -0.0005 0.0019 -0.0110 -0.0167 0.0127
20 Cl :dzz -0.0001 0.0016 0.0002 -0.0160 0.0295 -0.0293 -0.1041
21 Cl :dxx -0.0000 0.0021 -0.0001 -0.0014 -0.0012 -0.1809 -0.0895
22 Cl :dyy -0.0000 0.0021 -0.0001 -0.0014 -0.0012 -0.1809 -0.0895
23 Cl :dzz -0.0000 0.0021 0.0003 -0.0098 0.0302 -0.1141 -0.2054
24 Cl :fxxz 0.0000 0.0003 0.0020 -0.0008 0.0011 -0.0251 -0.0500
25 Cl :fyyz 0.0000 0.0003 0.0020 -0.0008 0.0011 -0.0251 -0.0500
26 Cl :fzzz 0.0000 0.0001 0.0017 0.0032 -0.0069 -0.0413 -0.0424
Orbital 8 9 10 11 12 13 14
1 H :s -0.0651 0.3202 0.0000 -0.8367 0.9556 2.9953 3.9513
2 H :s 0.0893 -0.7136 -0.0000 2.5699 2.9537 0.5687 -6.0779
3 H :s -0.7238 -2.9708 -0.0000 0.0829 -0.5281 0.5181 -2.0244
4 H :pz -0.0094 -0.0478 -0.0000 0.0616 -0.0026 -0.0300 0.0537
5 H :pz 0.1236 -0.8237 -0.0000 -0.4294 2.1043 2.4317 -1.7837
6 H :dxx 0.0040 0.0086 -0.0032 -0.0830 0.0353 0.1566 0.2895
7 H :dyy 0.0040 0.0086 0.0032 -0.0830 0.0353 0.1566 0.2895
8 H :dzz 0.0045 -0.0873 -0.0000 -0.0656 0.1373 0.2511 0.1700
9 Cl :s -0.0301 -0.0408 0.0000 0.0096 0.0993 -0.1588 0.1016
10 Cl :s -0.1156 -0.2294 0.0000 0.0292 0.9812 -1.2677 0.7595
11 Cl :s -0.4341 -0.7199 0.0000 -0.0388 2.9761 -3.3544 1.7905
12 Cl :s -1.3633 -1.2399 -0.0000 0.4695 -2.5245 1.3157 -0.5288
13 Cl :s 6.2763 7.9714 0.0000 -2.3397 4.4768 -4.6571 2.4653
14 Cl :pz -0.5134 0.6736 -0.0000 -0.2214 1.0240 1.4297 1.6677
15 Cl :pz -2.1867 2.9077 -0.0000 -0.6655 4.0030 5.2530 5.1013
16 Cl :pz 0.7283 -1.0238 0.0000 0.3247 -1.0652 -1.7031 -2.9402
17 Cl :pz 1.2005 -3.5472 0.0000 1.2245 -0.9459 -0.8058 -3.3672
18 Cl :dxx -0.2070 -0.1827 -0.0815 0.1247 -0.4630 0.2173 -0.1480
19 Cl :dyy -0.2070 -0.1827 0.0815 0.1247 -0.4630 0.2173 -0.1480
20 Cl :dzz -0.2292 -0.1210 -0.0000 -0.0310 -0.4229 0.2439 0.0432
21 Cl :dxx -0.9851 -1.0563 -0.4465 0.6318 -1.6123 1.2620 -0.4273
22 Cl :dyy -0.9851 -1.0563 0.4465 0.6318 -1.6123 1.2620 -0.4273
23 Cl :dzz -1.1018 -0.5504 -0.0000 -0.2501 -2.9247 -0.1790 -0.0459
24 Cl :fxxz 0.0837 -0.1126 0.0044 0.0396 -0.0157 -0.0726 -0.3487
25 Cl :fyyz 0.0837 -0.1126 -0.0044 0.0396 -0.0157 -0.0726 -0.3487
26 Cl :fzzz 0.0878 -0.1831 -0.0000 0.0461 0.0589 -0.0535 -0.5216
Orbital 15
1 H :s -4.4907
2 H :s 11.1904
3 H :s 0.8225
4 H :pz -0.1088
5 H :pz 3.7654
6 H :dxx -0.2857
7 H :dyy -0.2857
8 H :dzz -0.3333
9 Cl :s -0.1215
10 Cl :s -0.8032
11 Cl :s -1.5955
12 Cl :s -1.3105
13 Cl :s 2.5776
14 Cl :pz 6.3562
15 Cl :pz 21.1510
16 Cl :pz -8.9520
17 Cl :pz -7.6628
18 Cl :dxx -0.0715
19 Cl :dyy -0.0715
20 Cl :dzz -0.2457
21 Cl :dxx -0.7169
22 Cl :dyy -0.7169
23 Cl :dzz -2.4164
24 Cl :fxxz -0.7781
25 Cl :fyyz -0.7781
26 Cl :fzzz -0.8265
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0000 -0.0077 -0.0062 0.0319 0.1013 -0.0021 0.1425
2 H :px 0.0001 -0.0267 0.0333 -0.4704 -1.4773 -0.1445 0.1053
3 H :dxz 0.0001 -0.0037 0.0028 0.0018 -0.0483 -0.0137 0.1481
4 Cl :px -1.0058 0.0113 1.2812 0.1221 0.2042 3.9074 0.0092
5 Cl :px -0.0186 -0.9338 5.0347 0.4999 0.8011 12.3523 -0.0054
6 Cl :px 0.0083 -0.0151 -1.7956 -0.1672 -0.2682 -6.0278 -0.0231
7 Cl :px 0.0088 -0.0400 -3.3939 -0.0793 0.1122 -5.4182 -0.0227
8 Cl :dxz 0.0005 0.0070 -0.0102 0.1603 -0.1062 0.0056 -1.1006
9 Cl :dxz -0.0002 0.0112 0.0027 0.6002 -1.0224 -0.0918 0.9263
10 Cl :fxxx 0.0014 -0.0009 -0.2002 -0.0186 -0.0213 -0.7110 -0.0540
11 Cl :fxyy 0.0014 -0.0009 -0.2002 -0.0186 -0.0213 -0.7110 -0.0540
12 Cl :fxzz 0.0013 -0.0055 -0.1991 -0.0130 -0.0023 -0.7295 0.1608
Orbital 8 9 10 11 12
1 H :px 0.0000 0.1527 -1.2574 -0.1517 0.3154
2 H :px -0.0000 -0.8726 0.8989 0.4289 0.7740
3 H :dxz 0.0000 -0.0092 0.2689 0.3947 1.3500
4 Cl :px 0.0000 0.3468 0.4697 -2.9211 0.5828
5 Cl :px 0.0000 1.0999 1.9459 -12.0299 2.5939
6 Cl :px -0.0000 -0.5262 -0.6307 3.6903 -0.7096
7 Cl :px -0.0000 -0.2239 -0.9747 4.7837 -1.1535
8 Cl :dxz -0.0000 0.5570 -0.0598 0.0613 0.3258
9 Cl :dxz -0.0000 -0.8374 0.2293 0.2560 0.6569
10 Cl :fxxx -0.2041 -0.2033 -0.2070 1.0408 -0.1959
11 Cl :fxyy 0.6124 -0.2033 -0.2070 1.0408 -0.1959
12 Cl :fxzz -0.0000 0.5977 -0.0735 0.8553 -0.8869
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0000 -0.0077 -0.0062 0.0319 0.1013 -0.0021 0.1425
2 H :py 0.0001 -0.0267 0.0333 -0.4704 -1.4773 -0.1445 0.1053
3 H :dyz 0.0001 -0.0037 0.0028 0.0018 -0.0483 -0.0137 0.1481
4 Cl :py -1.0058 0.0113 1.2812 0.1221 0.2042 3.9074 0.0092
5 Cl :py -0.0186 -0.9338 5.0347 0.4999 0.8011 12.3523 -0.0054
6 Cl :py 0.0083 -0.0151 -1.7956 -0.1672 -0.2682 -6.0278 -0.0231
7 Cl :py 0.0088 -0.0400 -3.3939 -0.0793 0.1122 -5.4182 -0.0227
8 Cl :dyz 0.0005 0.0070 -0.0102 0.1603 -0.1062 0.0056 -1.1006
9 Cl :dyz -0.0002 0.0112 0.0027 0.6002 -1.0224 -0.0918 0.9263
10 Cl :fxxy 0.0014 -0.0009 -0.2002 -0.0186 -0.0213 -0.7110 -0.0540
11 Cl :fyyy 0.0014 -0.0009 -0.2002 -0.0186 -0.0213 -0.7110 -0.0540
12 Cl :fyzz 0.0013 -0.0055 -0.1991 -0.0130 -0.0023 -0.7295 0.1608
Orbital 8 9 10 11 12
1 H :py 0.0000 0.1527 -1.2574 -0.1517 0.3154
2 H :py -0.0000 -0.8726 0.8989 0.4289 0.7740
3 H :dyz -0.0000 -0.0092 0.2689 0.3947 1.3500
4 Cl :py -0.0000 0.3468 0.4697 -2.9211 0.5828
5 Cl :py -0.0000 1.0999 1.9459 -12.0299 2.5939
6 Cl :py 0.0000 -0.5262 -0.6307 3.6903 -0.7096
7 Cl :py 0.0000 -0.2239 -0.9747 4.7837 -1.1535
8 Cl :dyz -0.0000 0.5570 -0.0598 0.0613 0.3258
9 Cl :dyz 0.0000 -0.8374 0.2293 0.2560 0.6569
10 Cl :fxxy 0.6124 -0.2033 -0.2070 1.0408 -0.1959
11 Cl :fyyy -0.2041 -0.2033 -0.2070 1.0408 -0.1959
12 Cl :fyzz 0.0000 0.5977 -0.0735 0.8553 -0.8869
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0063 -0.0071 -0.2035 1.0342
2 Cl :dxy 0.1629 -1.2359 0.0317 0.0338
3 Cl :dxy 0.8930 0.8702 0.0227 -0.1982
4 Cl :fxyz -0.0087 0.0272 0.9265 0.4685
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 09:26:23 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 : -460.3441595517697920
Iter. 1: Coupled cluster CC2 energy : -460.3441437486984569
Iter. 2: Coupled cluster CC2 energy : -460.3449557222090220
Iter. 3: Coupled cluster CC2 energy : -460.3449893831819963
Iter. 4: Coupled cluster CC2 energy : -460.3449682617689405
Iter. 5: Coupled cluster CC2 energy : -460.3449694538093695
Iter. 6: Coupled cluster CC2 energy : -460.3449698363899074
Iter. 7: Coupled cluster CC2 energy : -460.3449696990765574
Iter. 8: Coupled cluster CC2 energy : -460.3449696963076576
CC2 energy converged to within 0.10D-07 is -460.344969696308
Final 2-norm of the CC vector function: 8.13530069D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0987229167
Total MP2 energy: -460.3441595518
Total CC2 energy: -460.3449696963
+--------------------------------------------+
! 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 0.5082899461 13.8312730129
2 0.6123315902 16.6623901656
3 0.6399360346 17.4135453060
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.836679750227233
@@ 1 2 -459.732638106080685
@@ 1 3 -459.705033661754157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8696 %
Double Excitation Contribution : 3.1304 %
||T1||/||T2|| : 5.5628
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 | | 0.951951 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.041630 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.040845 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.054192 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.042582 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.045029 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.042582 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.045029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.196845
Printed all double excitations greater than 0.035386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8678 %
Double Excitation Contribution : 2.1322 %
||T1||/||T2|| : 6.7749
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 | | -0.697389 |
| 3 3 | 1 2 | 136 | | 0.697389 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.042080 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.042080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197856
Printed all double excitations greater than 0.029204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1366 %
Double Excitation Contribution : 2.8634 %
||T1||/||T2|| : 5.8244
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 | | -0.825957 |
| 2 2 | 2 2 | 117 | | -0.334536 |
| 3 3 | 2 2 | 137 | | -0.334536 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.044775 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.040044 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.040044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.197116
Printed all double excitations greater than 0.033843
--------------------------
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 0.4413206419 12.0089455468
2 0.5627952870 15.3144387868
3 0.5775712596 15.7165134524
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.903649054398159
@@ 1 2 -459.782174409282845
@@ 1 3 -459.767398436751023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2841 %
Double Excitation Contribution (+/-): 0.1977 % / 0.5182 %
||T1||/||T2|| : 11.7763
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 | | 0.870833 |
| 1 1 | 2 5 | 86 | | 0.392084 |
| 1 1 | 4 5 | 88 | | -0.238658 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.019411 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.018228 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.017036 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.018228 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.017036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.016922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5202 %
Double Excitation Contribution (+/-): 0.1902 % / 0.2896 %
||T1||/||T2|| : 14.4028
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 | | 0.683297 |
| 3 3 | 1 2 | 136 | | 0.683297 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.024487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.199520
Printed all double excitations greater than 0.013853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3576 %
Double Excitation Contribution (+/-): 0.1824 % / 0.4601 %
||T1||/||T2|| : 12.4360
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 | | 0.325942 |
| 1 1 | 2 5 | 86 | | -0.520518 |
| 2 2 | 2 2 | 117 | | 0.524430 |
| 3 3 | 2 2 | 137 | | 0.524430 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.005445 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | 0.009921 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.005446 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | -0.005834 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | 0.004821 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | -0.008663 |
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.007620 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (+) 3893 | 0.004325 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | 0.006214 |
| 1 1 1 1 | 6 2 5 4 | 90 65 | (-) 4070 | -0.004131 |
| 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | 0.004431 |
| 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.005618 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | 0.004426 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.008057 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | -0.006369 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.010702 |
| 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | 0.004396 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | -0.005140 |
| 1 1 1 1 | 9 2 5 5 | 93 86 | (-) 4364 | -0.005793 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.004718 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.004366 |
| 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.003980 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.008263 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.014598 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | 0.003526 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | -0.003557 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | -0.004392 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.010178 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.012463 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.006349 |
| 2 1 2 1 | 3 1 2 5 | 118 85 | (-) 6988 | -0.003579 |
| 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.004218 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (+) 6756 | 0.004222 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.010096 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | 0.005357 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.003317 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.005293 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.007584 |
| 2 1 2 1 | 4 2 2 5 | 119 86 | (-) 7107 | -0.003731 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.004154 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | 0.004677 |
| 2 1 2 1 | 2 3 2 5 | 117 87 | (-) 6873 | -0.003804 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.003649 |
| 2 1 2 1 | 2 4 2 5 | 117 88 | (-) 6874 | 0.003306 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | -0.003754 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | 0.003313 |
| 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | 0.004027 |
| 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.004239 |
| 2 1 2 1 | 2 7 2 5 | 117 91 | (+) 6877 | -0.003533 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.005009 |
| 2 1 2 1 | 2 9 2 5 | 117 93 | (+) 6879 | -0.003856 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.004718 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.004366 |
| 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.003980 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.008263 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.014598 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | 0.003526 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | -0.003557 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | 0.004392 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.010178 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.012463 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.006349 |
| 3 1 3 1 | 3 1 2 5 | 138 85 | (-) 9538 | -0.003579 |
| 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.004218 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (+) 9266 | 0.004222 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.010096 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | 0.005357 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.003317 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.005293 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.007584 |
| 3 1 3 1 | 4 2 2 5 | 139 86 | (-) 9677 | -0.003731 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.004154 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | 0.004677 |
| 3 1 3 1 | 2 3 2 5 | 137 87 | (-) 9403 | -0.003804 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.003649 |
| 3 1 3 1 | 2 4 2 5 | 137 88 | (-) 9404 | 0.003306 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | -0.003754 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | 0.003313 |
| 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | -0.004027 |
| 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.004239 |
| 3 1 3 1 | 2 7 2 5 | 137 91 | (+) 9407 | -0.003533 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.005009 |
| 3 1 3 1 | 2 9 2 5 | 137 93 | (+) 9409 | -0.003856 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.007659 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.005442 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.005442 |
| 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.004615 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.005109 |
| 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | 0.003395 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.005109 |
| 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | 0.003395 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.007659 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004354 |
| 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | 0.004612 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.003408 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.007467 |
| 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | 0.010898 |
| 1 2 2 1 | 5 1 2 5 | 76 41 | (-) 13476 | -0.003351 |
| 1 2 2 1 | 9 2 2 5 | 80 42 | (-) 13787 | -0.003492 |
| 1 2 2 1 | 12 2 2 5 | 83 42 | (-) 14030 | -0.005579 |
| 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | -0.003761 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.004392 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.010898 |
| 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | 0.004027 |
| 4 2 3 1 | 1 1 2 5 | 97 41 | (-) 15282 | 0.003351 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.005579 |
| 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | -0.003968 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | 0.003968 |
| 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.007552 |
| 4 1 3 2 | 1 12 2 2 | 97 83 | (+) 15324 | 0.007552 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004354 |
| 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | 0.004612 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.003408 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.004392 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.010898 |
| 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | 0.004027 |
| 4 3 2 1 | 1 1 2 5 | 55 41 | (-) 17161 | 0.003351 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.005579 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.007467 |
| 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | -0.010898 |
| 1 3 3 1 | 5 1 2 5 | 84 41 | (-) 19162 | 0.003351 |
| 1 3 3 1 | 9 2 2 5 | 88 42 | (-) 19505 | -0.003492 |
| 1 3 3 1 | 12 2 2 5 | 91 42 | (-) 19772 | 0.005579 |
| 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | -0.003761 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | -0.003968 |
| 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | 0.003968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.199357
Printed all double excitations greater than 0.003206
*******************************************************************************
--------------------------
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 0.3363340902 9.1521161509
2 0.4754687505 12.9381628485
3 0.5685039276 15.4697787980
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.008635606123050
@@ 2 2 -459.869500945852735
@@ 2 3 -459.776465768738433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0036 %
Double Excitation Contribution : 2.9964 %
||T1||/||T2|| : 5.6898
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 | | 0.945737 |
| 1 2 | 2 2 | 73 | | 0.207565 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.056239 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.046185 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.036132 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.042971 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.036288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.196981
Printed all double excitations greater than 0.034620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2386 %
Double Excitation Contribution : 2.7614 %
||T1||/||T2|| : 5.9341
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 | | -0.215142 |
| 1 2 | 2 2 | 73 | | 0.922718 |
| 1 2 | 3 2 | 74 | | 0.225620 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.034655 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.054339 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.036379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197219
Printed all double excitations greater than 0.033235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1609 %
Double Excitation Contribution : 2.8391 %
||T1||/||T2|| : 5.8500
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 | | -0.233853 |
| 1 2 | 3 2 | 74 | | 0.951936 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.067211 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.046925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197140
Printed all double excitations greater than 0.033699
*******************************************************************************
--------------------------
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 0.3144828383 8.5575133398
2 0.4457543712 12.1295934591
3 0.5531241576 15.0512739677
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.030486858031736
@@ 2 2 -459.899215325067985
@@ 2 3 -459.791845538726761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1603 %
Double Excitation Contribution (+/-): 0.2165 % / 0.6232 %
||T1||/||T2|| : 10.8669
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 | | 0.921057 |
| 1 2 | 2 2 | 73 | | 0.306279 |
| 1 2 | 4 2 | 75 | | -0.204736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.027142 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.019189 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.021167 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.019189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2308 %
Double Excitation Contribution (+/-): 0.2065 % / 0.5627 %
||T1||/||T2|| : 11.3579
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 | | -0.309398 |
| 1 2 | 2 2 | 73 | | 0.887585 |
| 1 2 | 3 2 | 74 | | 0.293100 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.017882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199229
Printed all double excitations greater than 0.017541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1869 %
Double Excitation Contribution (+/-): 0.2129 % / 0.6002 %
||T1||/||T2|| : 11.0447
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 | | -0.291245 |
| 1 2 | 3 2 | 74 | | 0.942902 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.024105 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.023044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199185
Printed all double excitations greater than 0.018035
*******************************************************************************
--------------------------
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 0.3363340902 9.1521161509
2 0.4754687505 12.9381628485
3 0.5685039276 15.4697787980
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.008635606123050
@@ 3 2 -459.869500945852735
@@ 3 3 -459.776465768738433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0036 %
Double Excitation Contribution : 2.9964 %
||T1||/||T2|| : 5.6898
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 | | 0.945737 |
| 1 3 | 2 2 | 81 | | 0.207565 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.036132 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.042971 |
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.036288 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.046185 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.056239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.196981
Printed all double excitations greater than 0.034620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2386 %
Double Excitation Contribution : 2.7614 %
||T1||/||T2|| : 5.9341
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 | | -0.215142 |
| 1 3 | 2 2 | 81 | | 0.922718 |
| 1 3 | 3 2 | 82 | | 0.225620 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.036379 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.054339 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.034655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197219
Printed all double excitations greater than 0.033235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1609 %
Double Excitation Contribution : 2.8391 %
||T1||/||T2|| : 5.8500
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 | | -0.233853 |
| 1 3 | 3 2 | 82 | | 0.951936 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.046925 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.067211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197140
Printed all double excitations greater than 0.033699
*******************************************************************************
--------------------------
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 0.3144828383 8.5575133398
2 0.4457543712 12.1295934591
3 0.5531241576 15.0512739677
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.030486858031736
@@ 3 2 -459.899215325067985
@@ 3 3 -459.791845538726761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1603 %
Double Excitation Contribution (+/-): 0.2165 % / 0.6232 %
||T1||/||T2|| : 10.8669
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 | | 0.921057 |
| 1 3 | 2 2 | 81 | | 0.306279 |
| 1 3 | 4 2 | 83 | | -0.204736 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.019189 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.021167 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.027142 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.019189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2308 %
Double Excitation Contribution (+/-): 0.2065 % / 0.5627 %
||T1||/||T2|| : 11.3579
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 | | -0.309398 |
| 1 3 | 2 2 | 81 | | 0.887585 |
| 1 3 | 3 2 | 82 | | 0.293100 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.017882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199229
Printed all double excitations greater than 0.017541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1869 %
Double Excitation Contribution (+/-): 0.2129 % / 0.6002 %
||T1||/||T2|| : 11.0447
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 | | -0.291245 |
| 1 3 | 3 2 | 82 | | 0.942902 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.023044 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.024105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199185
Printed all double excitations greater than 0.018035
*******************************************************************************
--------------------------
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. 52
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6123316659 16.6623922234
2 0.6150861949 16.7373467722
3 0.6497885014 17.6816445667
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.732638030456769
@@ 4 2 -459.729883501387746
@@ 4 3 -459.695181194910163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4549 %
Double Excitation Contribution : 2.5451 %
||T1||/||T2|| : 6.1880
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 | | 0.695924 |
| 3 2 | 1 2 | 31 | | 0.695908 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044914 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.039064 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044916 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.039066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197439
Printed all double excitations greater than 0.031907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5817 %
Double Excitation Contribution : 2.4183 %
||T1||/||T2|| : 6.3522
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 | | 0.695430 |
| 3 2 | 1 2 | 31 | | -0.695422 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.036700 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.036700 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.036701 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.036701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197567
Printed all double excitations greater than 0.031102
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7572 %
Double Excitation Contribution : 2.2428 %
||T1||/||T2|| : 6.6020
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 | | 0.695565 |
| 3 2 | 2 2 | 32 | | -0.695576 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.030606 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.030606 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.030604 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.030605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197744
Printed all double excitations greater than 0.029952
*******************************************************************************
--------------------------
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. 52
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5926134622 16.1258326091
2 0.6168215399 16.7845679113
3 0.6200077063 16.8712679102
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.752356234064280
@@ 4 2 -459.728148156404984
@@ 4 3 -459.724961989975100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3372 %
Double Excitation Contribution (+/-): 0.1696 % / 0.4932 %
||T1||/||T2|| : 12.2420
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 | | 0.698770 |
| 3 2 | 1 2 | 31 | | 0.698770 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.016929 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.016930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199336
Printed all double excitations greater than 0.016283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2311 %
Double Excitation Contribution (+/-): 0.1709 % / 0.5980 %
||T1||/||T2|| : 11.3599
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 | | -0.701312 |
| 3 2 | 1 2 | 31 | | 0.701313 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021506 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.021506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199230
Printed all double excitations greater than 0.017538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4549 %
Double Excitation Contribution (+/-): 0.1308 % / 0.4143 %
||T1||/||T2|| : 13.5072
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 | | 0.696217 |
| 3 2 | 2 2 | 32 | | 0.696209 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004217 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004217 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | 0.005558 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | -0.005558 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.005101 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | -0.007786 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.005378 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.014192 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.003232 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | (-) 4176 | -0.004265 |
| 1 2 3 1 | 19 2 1 5 | 77 42 | (-) 4177 | 0.003357 |
| 1 2 3 1 | 1 2 2 5 | 80 42 | (-) 4180 | 0.004159 |
| 1 2 3 1 | 4 2 2 5 | 83 42 | (-) 4183 | -0.003423 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.003552 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.005139 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.006973 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.005378 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.014192 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.003552 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.005140 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.003232 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.006973 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.005101 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | -0.007787 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | (-) 8342 | -0.004266 |
| 3 1 1 2 | 2 14 5 2 | 42 85 | (-) 8442 | -0.003357 |
| 3 1 1 2 | 2 17 5 2 | 42 88 | (-) 8742 | -0.004159 |
| 3 1 1 2 | 2 20 5 2 | 42 91 | (-) 9042 | -0.003423 |
| 1 1 3 2 | 4 5 2 1 | 83 55 | (-) 5483 | -0.004707 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003354 |
| 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004549 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003353 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.004706 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | (-) 8076 | -0.004246 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.003410 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | -0.004214 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.004707 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | -0.004092 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (-) 8373 | -0.004246 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.003410 |
| 1 1 3 2 | 21 13 1 2 | 79 84 | (-) 8379 | 0.004136 |
| 1 1 3 2 | 1 13 2 2 | 80 84 | (-) 8380 | 0.004443 |
| 1 1 3 2 | 4 13 2 2 | 83 84 | (-) 8383 | -0.003511 |
| 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004549 |
| 1 1 3 2 | 18 16 1 2 | 76 87 | (+) 8676 | -0.003529 |
| 1 1 3 2 | 18 16 1 2 | 76 87 | (-) 8676 | 0.004136 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | (+) 8776 | -0.004690 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | (-) 8776 | 0.004443 |
| 1 1 3 2 | 15 20 1 2 | 73 91 | (+) 9073 | 0.004793 |
| 1 1 3 2 | 18 20 1 2 | 76 91 | (-) 9076 | 0.003511 |
| 1 1 3 2 | 19 20 1 2 | 77 91 | (+) 9077 | 0.003292 |
| 1 1 3 2 | 18 20 2 2 | 97 91 | (-) 9097 | -0.004707 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | -0.004044 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | -0.006507 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | -0.008373 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | 0.005830 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | -0.003592 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | 0.004549 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | 0.004217 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.005306 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.005853 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | 0.005519 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | (-) 15046 | 0.003276 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004045 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | -0.002960 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | 0.007198 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.003258 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | 0.004188 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | -0.003464 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.005154 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.004120 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.003761 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | (+) 14586 | -0.003258 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | (-) 14586 | 0.003161 |
| 3 1 2 1 | 7 14 1 4 | 27 77 | (+) 14587 | -0.003381 |
| 3 1 2 1 | 1 14 2 4 | 31 77 | (+) 14591 | 0.003132 |
| 3 1 2 1 | 1 14 2 4 | 31 77 | (-) 14591 | 0.004364 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | (-) 14776 | 0.003721 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.006992 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.004342 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.003165 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | (-) 15306 | 0.003773 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.005308 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.003783 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | 0.003982 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.005572 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.009759 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | (-) 14612 | 0.004002 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | 0.003091 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.004113 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | 0.004227 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | -0.006639 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.005270 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.007300 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003365 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.004099 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | (+) 14728 | -0.003767 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | 0.006076 |
| 2 1 3 1 | 7 5 2 5 | 57 89 | (-) 15337 | -0.003009 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | -0.002960 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | 0.003982 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.005572 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | -0.004044 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | 0.006507 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.008373 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | 0.005829 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | -0.003592 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.003783 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | 0.007198 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.003258 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | 0.004188 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | -0.003465 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.005154 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.004120 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | 0.003761 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | (+) 17486 | -0.003258 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | (-) 17486 | 0.003161 |
| 2 2 3 2 | 7 10 1 2 | 47 125 | (+) 17487 | -0.003382 |
| 2 2 3 2 | 1 10 2 2 | 51 125 | (+) 17491 | -0.003132 |
| 2 2 3 2 | 1 10 2 2 | 51 125 | (-) 17491 | -0.004364 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.005308 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | 0.004549 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | 0.004218 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.005853 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | 0.004227 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | -0.006639 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.005270 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.007300 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003365 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.004099 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | (+) 17628 | -0.003767 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | 0.006076 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004045 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.009759 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | (-) 17532 | 0.004002 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | 0.003091 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.004113 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | (-) 17656 | 0.003721 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.005307 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.006992 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.004342 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.003165 |
| 3 3 2 3 | 7 3 2 2 | 37 138 | (-) 18257 | -0.003009 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | 0.005519 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | (-) 17966 | 0.003276 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | (-) 18206 | 0.003773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.002953
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 : -460.3449696963076576
Iter. 1: Coupled cluster CCSD energy : -460.3580702529990276
Iter. 2: Coupled cluster CCSD energy : -460.3622554382356498
Iter. 3: Coupled cluster CCSD energy : -460.3621893649955723
Iter. 4: Coupled cluster CCSD energy : -460.3621914276285452
Iter. 5: Coupled cluster CCSD energy : -460.3621949768009358
Iter. 6: Coupled cluster CCSD energy : -460.3621947988722241
Iter. 7: Coupled cluster CCSD energy : -460.3621949788143866
Iter. 8: Coupled cluster CCSD energy : -460.3621949786177652
CCSD energy converged to within 0.10D-07 is -460.362194978618
Final 2-norm of the CC vector function: 1.85549875D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0987229167
Total RSTAR energy: -460.3449696963
Total CCSD energy: -460.3621949786
+--------------------------------------------+
! 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 0.5042486441 13.7213035910
2 0.6071067968 16.5202163035
3 0.6331707982 17.2294538603
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.857946334551968
@@ 1 2 -459.755088181843121
@@ 1 3 -459.729024180418605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5250 %
Double Excitation Contribution : 4.4750 %
||T1||/||T2|| : 4.6202
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 | | 0.942688 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.046315 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.046956 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.062114 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.045275 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.044742 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.045275 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.044742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.195474
Printed all double excitations greater than 0.042308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7131 %
Double Excitation Contribution : 3.2869 %
||T1||/||T2|| : 5.4244
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 | | -0.692968 |
| 3 3 | 1 2 | 136 | | 0.692968 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.052031 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.052031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196686
Printed all double excitations greater than 0.036260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4874 %
Double Excitation Contribution : 4.5126 %
||T1||/||T2|| : 4.6000
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 | | -0.816050 |
| 2 2 | 2 2 | 117 | | -0.330184 |
| 3 3 | 2 2 | 137 | | -0.330184 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.055795 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.044852 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.044852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.195435
Printed all double excitations greater than 0.042486
--------------------------
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 0.4374920684 11.9047647630
2 0.5609485097 15.2641854186
3 0.5739254893 15.6173069972
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.924702910183044
@@ 1 2 -459.801246468949273
@@ 1 3 -459.788269489317202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0152 %
Double Excitation Contribution (+/-): 0.1981 % / 0.7867 %
||T1||/||T2|| : 10.0270
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 | | 0.867765 |
| 1 1 | 2 5 | 86 | | 0.394487 |
| 1 1 | 4 5 | 88 | | -0.241571 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.022804 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.020096 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.020096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.019848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3516 %
Double Excitation Contribution (+/-): 0.2320 % / 0.4164 %
||T1||/||T2|| : 12.3782
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 | | 0.679999 |
| 3 3 | 1 2 | 136 | | 0.679999 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.028623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.016105
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1228 %
Double Excitation Contribution (+/-): 0.1850 % / 0.6922 %
||T1||/||T2|| : 10.6302
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 | | 0.330606 |
| 1 1 | 2 5 | 86 | | -0.530459 |
| 2 2 | 2 2 | 117 | | 0.512179 |
| 3 3 | 2 2 | 137 | | 0.512179 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.005099 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | 0.009163 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.005708 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | -0.005605 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | 0.006506 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | -0.011809 |
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.008889 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (+) 3893 | 0.004221 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | 0.008786 |
| 1 1 1 1 | 6 2 5 4 | 90 65 | (-) 4070 | -0.005193 |
| 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | 0.006044 |
| 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.007206 |
| 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | 0.003754 |
| 1 1 1 1 | 1 6 5 4 | 85 69 | (-) 3639 | -0.004011 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | 0.004902 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.008880 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | -0.007264 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.012290 |
| 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | 0.004306 |
| 1 1 1 1 | 6 2 5 5 | 90 86 | (-) 4091 | -0.003922 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | -0.006667 |
| 1 1 1 1 | 9 2 5 5 | 93 86 | (-) 4364 | -0.006486 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.004225 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.003775 |
| 2 1 2 1 | 3 1 2 4 | 118 64 | (-) 6967 | 0.003767 |
| 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.005202 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.007480 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.018063 |
| 2 1 2 1 | 5 2 2 4 | 120 65 | (-) 7205 | -0.004186 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | -0.004222 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | -0.004085 |
| 2 1 2 1 | 2 6 2 4 | 117 69 | (-) 6855 | 0.004329 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.009969 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.014495 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.007350 |
| 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.004896 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (+) 6756 | 0.005133 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.010669 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | 0.005338 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.005391 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.005140 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.009870 |
| 2 1 2 1 | 4 2 2 5 | 119 86 | (-) 7107 | -0.004396 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.005482 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | 0.006371 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.004153 |
| 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | 0.004483 |
| 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.003798 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.005444 |
| 2 1 2 1 | 2 9 2 5 | 117 93 | (+) 6879 | -0.003925 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.004225 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.003775 |
| 3 1 3 1 | 3 1 2 4 | 138 64 | (-) 9517 | 0.003767 |
| 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.005202 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.007480 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.018063 |
| 3 1 3 1 | 5 2 2 4 | 140 65 | (-) 9795 | -0.004186 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | -0.004222 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | 0.004085 |
| 3 1 3 1 | 2 6 2 4 | 137 69 | (-) 9385 | 0.004329 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.009969 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.014495 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.007350 |
| 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.004896 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (+) 9266 | 0.005133 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.010669 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | 0.005338 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.005391 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.005140 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.009870 |
| 3 1 3 1 | 4 2 2 5 | 139 86 | (-) 9677 | -0.004396 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.005482 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | 0.006371 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.004153 |
| 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | -0.004483 |
| 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.003798 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.005444 |
| 3 1 3 1 | 2 9 2 5 | 137 93 | (+) 9409 | -0.003925 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.009578 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.005058 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.005908 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.005908 |
| 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.005371 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.004613 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.004613 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.009578 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004770 |
| 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | 0.003811 |
| 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | 0.005421 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.004428 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.009920 |
| 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | 0.013640 |
| 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.004515 |
| 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.003883 |
| 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | 0.004147 |
| 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | -0.004002 |
| 1 2 2 1 | 9 2 2 5 | 80 42 | (-) 13787 | -0.004218 |
| 1 2 2 1 | 12 2 2 5 | 83 42 | (-) 14030 | -0.006749 |
| 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | -0.005707 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.004085 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.013640 |
| 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | 0.004483 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | -0.004147 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.006749 |
| 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.003895 |
| 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | -0.006743 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.003895 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | 0.006743 |
| 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.007742 |
| 4 1 3 2 | 1 12 2 2 | 97 83 | (+) 15324 | 0.007742 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004770 |
| 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | 0.003811 |
| 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | 0.005421 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.004428 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.004085 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.013640 |
| 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | 0.004483 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | -0.004147 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.006749 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.009920 |
| 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | -0.013640 |
| 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.004515 |
| 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.003883 |
| 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | -0.004147 |
| 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | -0.004002 |
| 1 3 3 1 | 9 2 2 5 | 88 42 | (-) 19505 | -0.004218 |
| 1 3 3 1 | 12 2 2 5 | 91 42 | (-) 19772 | 0.006749 |
| 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | -0.005707 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.003895 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | -0.006743 |
| 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.003895 |
| 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | 0.006743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.003746
*******************************************************************************
--------------------------
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 0.3335530526 9.0764402693
2 0.4714878775 12.8298377856
3 0.5635540805 15.3350866068
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.028641925997249
@@ 2 2 -459.890707101094677
@@ 2 3 -459.798640898146175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8875 %
Double Excitation Contribution : 4.1125 %
||T1||/||T2|| : 4.8287
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 | | 0.936338 |
| 1 2 | 2 2 | 73 | | 0.218666 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.061779 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.045516 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.048042 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.049900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195844
Printed all double excitations greater than 0.040558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0939 %
Double Excitation Contribution : 3.9061 %
||T1||/||T2|| : 4.9599
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 | | -0.227751 |
| 1 2 | 2 2 | 73 | | 0.911305 |
| 1 2 | 3 2 | 74 | | 0.233774 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.045365 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.064344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.196055
Printed all double excitations greater than 0.039528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8767 %
Double Excitation Contribution : 4.1233 %
||T1||/||T2|| : 4.8221
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 | | -0.241695 |
| 1 2 | 3 2 | 74 | | 0.942770 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.081193 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.051655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195833
Printed all double excitations greater than 0.040612
*******************************************************************************
--------------------------
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 0.3123212593 8.4986937837
2 0.4430874796 12.0570236464
3 0.5492764884 14.9465735632
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.049873719321397
@@ 2 2 -459.919107499005463
@@ 2 3 -459.812918490223637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9350 %
Double Excitation Contribution (+/-): 0.1971 % / 0.8678 %
||T1||/||T2|| : 9.6385
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 | | 0.916390 |
| 1 2 | 2 2 | 73 | | 0.314028 |
| 1 2 | 4 2 | 75 | | -0.208403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.030412 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.021489 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.022419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0223 %
Double Excitation Contribution (+/-): 0.1915 % / 0.7862 %
||T1||/||T2|| : 10.0640
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 | | -0.315935 |
| 1 2 | 2 2 | 73 | | 0.882043 |
| 1 2 | 3 2 | 74 | | 0.299949 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.021058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9150 %
Double Excitation Contribution (+/-): 0.2044 % / 0.8806 %
||T1||/||T2|| : 9.5481
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 | | -0.297557 |
| 1 2 | 3 2 | 74 | | 0.939377 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.028980 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.026689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198912
Printed all double excitations greater than 0.020833
*******************************************************************************
--------------------------
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 0.3335530526 9.0764402693
2 0.4714878775 12.8298377856
3 0.5635540805 15.3350866068
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.028641925997249
@@ 3 2 -459.890707101094677
@@ 3 3 -459.798640898146175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8875 %
Double Excitation Contribution : 4.1125 %
||T1||/||T2|| : 4.8287
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 | | 0.936338 |
| 1 3 | 2 2 | 81 | | 0.218666 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.048042 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.049900 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.045516 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.061779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195844
Printed all double excitations greater than 0.040558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0939 %
Double Excitation Contribution : 3.9061 %
||T1||/||T2|| : 4.9599
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 | | -0.227751 |
| 1 3 | 2 2 | 81 | | 0.911305 |
| 1 3 | 3 2 | 82 | | 0.233774 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.064344 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.045365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.196055
Printed all double excitations greater than 0.039528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8767 %
Double Excitation Contribution : 4.1233 %
||T1||/||T2|| : 4.8221
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 | | -0.241695 |
| 1 3 | 3 2 | 82 | | 0.942770 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.051655 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.081193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195833
Printed all double excitations greater than 0.040612
*******************************************************************************
--------------------------
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 0.3123212593 8.4986937837
2 0.4430874796 12.0570236464
3 0.5492764884 14.9465735632
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.049873719321397
@@ 3 2 -459.919107499005463
@@ 3 3 -459.812918490223637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9350 %
Double Excitation Contribution (+/-): 0.1971 % / 0.8678 %
||T1||/||T2|| : 9.6385
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 | | 0.916390 |
| 1 3 | 2 2 | 81 | | 0.314028 |
| 1 3 | 4 2 | 83 | | -0.208403 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.022419 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.021489 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.030412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0223 %
Double Excitation Contribution (+/-): 0.1915 % / 0.7862 %
||T1||/||T2|| : 10.0640
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 | | -0.315935 |
| 1 3 | 2 2 | 81 | | 0.882043 |
| 1 3 | 3 2 | 82 | | 0.299949 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.021058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9150 %
Double Excitation Contribution (+/-): 0.2044 % / 0.8806 %
||T1||/||T2|| : 9.5481
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 | | -0.297557 |
| 1 3 | 3 2 | 82 | | 0.939377 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.026689 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.028980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198912
Printed all double excitations greater than 0.020833
*******************************************************************************
--------------------------
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 0.6071067277 16.5202144234
2 0.6094695104 16.5845090122
3 0.6423264453 17.4785916901
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.755088250937717
@@ 4 2 -459.752725468200424
@@ 4 3 -459.719868533361307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0887 %
Double Excitation Contribution : 3.9113 %
||T1||/||T2|| : 4.9565
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 | | 0.690728 |
| 3 2 | 1 2 | 31 | | 0.690728 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057264 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.046461 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057264 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.046461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196050
Printed all double excitations greater than 0.039554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2611 %
Double Excitation Contribution : 3.7389 %
||T1||/||T2|| : 5.0740
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 | | 0.690353 |
| 3 2 | 1 2 | 31 | | -0.690353 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.043965 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.043965 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.043965 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.043965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196225
Printed all double excitations greater than 0.038673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3379 %
Double Excitation Contribution : 3.6621 %
||T1||/||T2|| : 5.1290
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 | | 0.690040 |
| 3 2 | 2 2 | 32 | | -0.690040 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.038454 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.038454 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.038454 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.038454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196304
Printed all double excitations greater than 0.038273
*******************************************************************************
--------------------------
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 0.5891438395 16.0314193720
2 0.6105038894 16.6126558974
3 0.6154739309 16.7478976048
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.773051139101881
@@ 4 2 -459.751691089173221
@@ 4 3 -459.746721047724577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0891 %
Double Excitation Contribution (+/-): 0.1632 % / 0.7476 %
||T1||/||T2|| : 10.4299
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 | | 0.697479 |
| 3 2 | 1 2 | 31 | | 0.697479 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.020482 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.020482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199087
Printed all double excitations greater than 0.019088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8585 %
Double Excitation Contribution (+/-): 0.1732 % / 0.9684 %
||T1||/||T2|| : 9.3060
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 | | -0.699533 |
| 3 2 | 1 2 | 31 | | 0.699533 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.027230 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.027230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.021369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1918 %
Double Excitation Contribution (+/-): 0.1273 % / 0.6809 %
||T1||/||T2|| : 11.0785
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 | | 0.695276 |
| 3 2 | 2 2 | 32 | | 0.695276 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.019423 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.019423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199190
Printed all double excitations greater than 0.017980
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 : -460.3621949786177652
Iter. 1: Coupled cluster CC3 energy : -460.3701907467909678
Iter. 2: Coupled cluster CC3 energy : -460.3705501637240900
Iter. 3: Coupled cluster CC3 energy : -460.3706596498429917
Iter. 4: Coupled cluster CC3 energy : -460.3706639734095347
Iter. 5: Coupled cluster CC3 energy : -460.3706625199226892
Iter. 6: Coupled cluster CC3 energy : -460.3706625594010688
Iter. 7: Coupled cluster CC3 energy : -460.3706625927720211
Iter. 8: Coupled cluster CC3 energy : -460.3706625720788566
Iter. 9: Coupled cluster CC3 energy : -460.3706625720143393
CC3 energy converged to within 0.10D-07 is -460.370662572014
Final 2-norm of the CC vector function: 1.25190327D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0987229167
Total RSTAR energy: -460.3621949786
Total CC3 energy: -460.3706625720
+--------------------------------------------+
! 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= 0.633171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5018816804 13.6568952332
2 0.6051635453 16.4673377412
3 0.6316395571 17.1877866696
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.868780891618030
@@ 1 2 -459.765499026709165
@@ 1 3 -459.739023014946611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5497 %
Double Excitation Contribution : 5.4503 %
||T1||/||T2|| : 4.1651
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 | | 0.938208 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.050357 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.055147 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.068845 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.047112 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.049557 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.052926 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.049557 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.052926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.194473
Printed all double excitations greater than 0.046692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1423 %
Double Excitation Contribution : 3.8577 %
||T1||/||T2|| : 4.9922
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 | | -0.691002 |
| 3 3 | 1 2 | 136 | | 0.691002 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056380 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196104
Printed all double excitations greater than 0.039282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6538 %
Double Excitation Contribution : 5.3462 %
||T1||/||T2|| : 4.2077
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 | | -0.814288 |
| 2 2 | 2 2 | 117 | | -0.326059 |
| 3 3 | 2 2 | 137 | | -0.326059 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.060244 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.048510 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.048510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.194580
Printed all double excitations greater than 0.046244
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= 0.631640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.501882 13.656913
2 0.605165 16.467366
3 0.631641 17.187821
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 -459.739021756127897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5497 %
Double Excitation Contribution : 5.4503 %
||T1||/||T2|| : 4.1651
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 | | 0.938208 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.050357 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.055147 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.068845 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.047112 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.049557 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.052926 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.049557 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.052926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.194473
Printed all double excitations greater than 0.046692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1423 %
Double Excitation Contribution : 3.8577 %
||T1||/||T2|| : 4.9922
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 | | -0.691002 |
| 3 3 | 1 2 | 136 | | 0.691002 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056380 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196104
Printed all double excitations greater than 0.039282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6538 %
Double Excitation Contribution : 5.3462 %
||T1||/||T2|| : 4.2077
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 | | -0.814289 |
| 2 2 | 2 2 | 117 | | -0.326060 |
| 3 3 | 2 2 | 137 | | -0.326060 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.060244 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.048510 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.048510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.194580
Printed all double excitations greater than 0.046244
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= 0.605165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.501915 13.657793
2 0.605198 16.468286
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.765464164990874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5592 %
Double Excitation Contribution : 5.4408 %
||T1||/||T2|| : 4.1689
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 | | 0.938266 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.050315 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.055064 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.068771 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.047082 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.049510 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.052834 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.049510 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.052834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.194483
Printed all double excitations greater than 0.046651
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1476 %
Double Excitation Contribution : 3.8524 %
||T1||/||T2|| : 4.9958
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 | | -0.691021 |
| 3 3 | 1 2 | 136 | | 0.691021 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056333 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196110
Printed all double excitations greater than 0.039255
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.501915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502033 13.661003
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.502033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502033 13.661002
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.868629987190900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6017 %
Double Excitation Contribution : 5.3983 %
||T1||/||T2|| : 4.1862
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 | | 0.938501 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.050165 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.054674 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.068510 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.046885 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.049365 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.052446 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.049365 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.052446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.194527
Printed all double excitations greater than 0.046469
--------------------------
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= 0.573925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4367509831 11.8845988057
2 0.5602574042 15.2453794825
3 0.5732523307 15.5989894199
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.933911588895853
@@ 1 2 -459.810405167802116
@@ 1 3 -459.797410241316641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8328 %
Double Excitation Contribution (+/-): 0.2358 % / 0.9315 %
||T1||/||T2|| : 9.2017
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 | | 0.868117 |
| 1 1 | 2 5 | 86 | | 0.392049 |
| 1 1 | 4 5 | 88 | | -0.240822 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.024934 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.021910 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.021910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2572 %
Double Excitation Contribution (+/-): 0.2725 % / 0.4704 %
||T1||/||T2|| : 11.5593
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 | | 0.679379 |
| 3 3 | 1 2 | 136 | | 0.679379 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.032063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9680 %
Double Excitation Contribution (+/-): 0.2191 % / 0.8129 %
||T1||/||T2|| : 9.7926
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 | | 0.335148 |
| 1 1 | 2 5 | 86 | | -0.550559 |
| 2 2 | 2 2 | 117 | | 0.496944 |
| 3 3 | 2 2 | 137 | | 0.496944 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.005835 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | 0.010414 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.006348 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | -0.006279 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | 0.006789 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | -0.013555 |
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.009942 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (+) 3893 | 0.004691 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | 0.009758 |
| 1 1 1 1 | 6 2 5 4 | 90 65 | (-) 4070 | -0.005584 |
| 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | 0.006431 |
| 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.008022 |
| 1 1 1 1 | 1 6 5 4 | 85 69 | (-) 3639 | -0.004396 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | 0.006516 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.010249 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | -0.008285 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.013866 |
| 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | 0.004982 |
| 1 1 1 1 | 6 2 5 5 | 90 86 | (-) 4091 | -0.004154 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | -0.007068 |
| 1 1 1 1 | 9 2 5 5 | 93 86 | (-) 4364 | -0.006885 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.004588 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.004389 |
| 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.005193 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.008322 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.019851 |
| 2 1 2 1 | 5 2 2 4 | 120 65 | (-) 7205 | -0.004386 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | -0.004432 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | -0.004207 |
| 2 1 2 1 | 2 6 2 4 | 117 69 | (-) 6855 | 0.004584 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.012222 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.017229 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.008806 |
| 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005217 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (+) 6756 | 0.006115 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.012524 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | 0.006096 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.006235 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.005553 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.010305 |
| 2 1 2 1 | 4 2 2 5 | 119 86 | (-) 7107 | -0.004776 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.005506 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | 0.007286 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.004351 |
| 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | 0.005049 |
| 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.004140 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.005784 |
| 2 1 2 1 | 2 9 2 5 | 117 93 | (+) 6879 | -0.004157 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.004588 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.004389 |
| 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.005193 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.008322 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.019851 |
| 3 1 3 1 | 5 2 2 4 | 140 65 | (-) 9795 | -0.004386 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | -0.004432 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | 0.004207 |
| 3 1 3 1 | 2 6 2 4 | 137 69 | (-) 9385 | 0.004584 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.012222 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.017229 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.008806 |
| 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005217 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (+) 9266 | 0.006115 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.012524 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | 0.006096 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.006235 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.005553 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.010305 |
| 3 1 3 1 | 4 2 2 5 | 139 86 | (-) 9677 | -0.004776 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.005506 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | 0.007286 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.004351 |
| 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | -0.005049 |
| 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.004140 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.005784 |
| 3 1 3 1 | 2 9 2 5 | 137 93 | (+) 9409 | -0.004157 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.010010 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.006033 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.006388 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.006388 |
| 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.005875 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.004857 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.004857 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.010010 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004822 |
| 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | 0.005742 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.004467 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.010766 |
| 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | 0.014076 |
| 1 2 2 1 | 5 1 2 5 | 76 41 | (-) 13476 | -0.004225 |
| 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.005251 |
| 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.004396 |
| 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | 0.004190 |
| 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | -0.004099 |
| 1 2 2 1 | 9 2 2 5 | 80 42 | (-) 13787 | -0.004235 |
| 1 2 2 1 | 12 2 2 5 | 83 42 | (-) 14030 | -0.006618 |
| 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | -0.006008 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.004207 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.014076 |
| 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | 0.005049 |
| 4 2 3 1 | 1 1 2 5 | 97 41 | (-) 15282 | 0.004225 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | -0.004190 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.006618 |
| 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.004811 |
| 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | -0.008030 |
| 1 1 2 2 | 5 3 2 2 | 76 74 | (-) 13509 | -0.004077 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.004811 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | 0.008030 |
| 4 1 3 2 | 1 3 2 2 | 97 74 | (-) 15315 | 0.004077 |
| 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.007687 |
| 4 1 3 2 | 1 12 2 2 | 97 83 | (+) 15324 | 0.007687 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004822 |
| 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | 0.005742 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.004467 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.004207 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.014076 |
| 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | 0.005049 |
| 4 3 2 1 | 1 1 2 5 | 55 41 | (-) 17161 | 0.004225 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | -0.004190 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.006618 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.010766 |
| 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | -0.014076 |
| 1 3 3 1 | 5 1 2 5 | 84 41 | (-) 19162 | 0.004225 |
| 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.005251 |
| 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.004396 |
| 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | -0.004190 |
| 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | -0.004099 |
| 1 3 3 1 | 9 2 2 5 | 88 42 | (-) 19505 | -0.004235 |
| 1 3 3 1 | 12 2 2 5 | 91 42 | (-) 19772 | 0.006618 |
| 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | -0.006008 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.004811 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | -0.008030 |
| 1 4 3 2 | 3 1 2 2 | 82 55 | (-) 19011 | -0.004077 |
| 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.004811 |
| 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | 0.008030 |
| 1 1 3 3 | 5 3 2 2 | 84 82 | (-) 19203 | 0.004077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.004064
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= 0.573252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436751 11.884591
2 0.560257 15.245381
3 0.573252 15.598988
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 -459.797410290822597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8327 %
Double Excitation Contribution (+/-): 0.2358 % / 0.9315 %
||T1||/||T2|| : 9.2017
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 | | 0.868118 |
| 1 1 | 2 5 | 86 | | 0.392048 |
| 1 1 | 4 5 | 88 | | -0.240822 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.024934 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.021910 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.021910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2572 %
Double Excitation Contribution (+/-): 0.2725 % / 0.4704 %
||T1||/||T2|| : 11.5593
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 | | 0.679379 |
| 3 3 | 1 2 | 136 | | 0.679379 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.032063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9680 %
Double Excitation Contribution (+/-): 0.2191 % / 0.8129 %
||T1||/||T2|| : 9.7926
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 | | 0.335147 |
| 1 1 | 2 5 | 86 | | -0.550560 |
| 2 2 | 2 2 | 117 | | 0.496944 |
| 3 3 | 2 2 | 137 | | 0.496944 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.005835 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | 0.010414 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.006348 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | -0.006279 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | 0.006789 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | -0.013555 |
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.009942 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (+) 3893 | 0.004691 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | 0.009758 |
| 1 1 1 1 | 6 2 5 4 | 90 65 | (-) 4070 | -0.005584 |
| 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | 0.006431 |
| 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.008022 |
| 1 1 1 1 | 1 6 5 4 | 85 69 | (-) 3639 | -0.004396 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | 0.006516 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.010249 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | -0.008285 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.013866 |
| 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | 0.004982 |
| 1 1 1 1 | 6 2 5 5 | 90 86 | (-) 4091 | -0.004154 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | -0.007068 |
| 1 1 1 1 | 9 2 5 5 | 93 86 | (-) 4364 | -0.006885 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.004588 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.004389 |
| 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.005193 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.008322 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.019851 |
| 2 1 2 1 | 5 2 2 4 | 120 65 | (-) 7205 | -0.004386 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | -0.004432 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | -0.004207 |
| 2 1 2 1 | 2 6 2 4 | 117 69 | (-) 6855 | 0.004584 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.012222 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.017229 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.008806 |
| 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005217 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (+) 6756 | 0.006115 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.012524 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | 0.006096 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.006235 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.005553 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.010305 |
| 2 1 2 1 | 4 2 2 5 | 119 86 | (-) 7107 | -0.004776 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.005506 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | 0.007286 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.004351 |
| 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | 0.005049 |
| 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.004140 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.005784 |
| 2 1 2 1 | 2 9 2 5 | 117 93 | (+) 6879 | -0.004157 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.004588 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.004389 |
| 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.005193 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.008322 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.019851 |
| 3 1 3 1 | 5 2 2 4 | 140 65 | (-) 9795 | -0.004386 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | -0.004432 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | 0.004207 |
| 3 1 3 1 | 2 6 2 4 | 137 69 | (-) 9385 | 0.004584 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.012222 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.017229 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.008806 |
| 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005217 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (+) 9266 | 0.006115 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.012524 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | 0.006096 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.006235 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.005553 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.010305 |
| 3 1 3 1 | 4 2 2 5 | 139 86 | (-) 9677 | -0.004776 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.005506 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | 0.007286 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.004351 |
| 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | -0.005049 |
| 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.004140 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.005784 |
| 3 1 3 1 | 2 9 2 5 | 137 93 | (+) 9409 | -0.004157 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.010010 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.006033 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.006388 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.006388 |
| 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.005875 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.004857 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.004857 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.010010 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004822 |
| 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | 0.005742 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.004467 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.010766 |
| 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | 0.014076 |
| 1 2 2 1 | 5 1 2 5 | 76 41 | (-) 13476 | -0.004225 |
| 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.005251 |
| 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.004396 |
| 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | 0.004190 |
| 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | -0.004099 |
| 1 2 2 1 | 9 2 2 5 | 80 42 | (-) 13787 | -0.004235 |
| 1 2 2 1 | 12 2 2 5 | 83 42 | (-) 14030 | -0.006618 |
| 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | -0.006008 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.004207 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.014076 |
| 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | 0.005049 |
| 4 2 3 1 | 1 1 2 5 | 97 41 | (-) 15282 | 0.004225 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | -0.004190 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.006618 |
| 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.004811 |
| 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | -0.008030 |
| 1 1 2 2 | 5 3 2 2 | 76 74 | (-) 13509 | -0.004077 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.004811 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | 0.008030 |
| 4 1 3 2 | 1 3 2 2 | 97 74 | (-) 15315 | 0.004077 |
| 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.007687 |
| 4 1 3 2 | 1 12 2 2 | 97 83 | (+) 15324 | 0.007687 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004822 |
| 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | 0.005742 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.004467 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.004207 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.014076 |
| 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | 0.005049 |
| 4 3 2 1 | 1 1 2 5 | 55 41 | (-) 17161 | 0.004225 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | -0.004190 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.006618 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.010766 |
| 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | -0.014076 |
| 1 3 3 1 | 5 1 2 5 | 84 41 | (-) 19162 | 0.004225 |
| 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.005251 |
| 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.004396 |
| 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | -0.004190 |
| 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | -0.004099 |
| 1 3 3 1 | 9 2 2 5 | 88 42 | (-) 19505 | -0.004235 |
| 1 3 3 1 | 12 2 2 5 | 91 42 | (-) 19772 | 0.006618 |
| 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | -0.006008 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.004811 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | -0.008030 |
| 1 4 3 2 | 3 1 2 2 | 82 55 | (-) 19011 | -0.004077 |
| 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.004811 |
| 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | 0.008030 |
| 1 1 3 3 | 5 3 2 2 | 84 82 | (-) 19203 | 0.004077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.004064
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= 0.560257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436745 11.884440
2 0.560259 15.245418
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 -459.810403751880472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8327 %
Double Excitation Contribution (+/-): 0.2358 % / 0.9315 %
||T1||/||T2|| : 9.2017
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 | | 0.868118 |
| 1 1 | 2 5 | 86 | | 0.392048 |
| 1 1 | 4 5 | 88 | | -0.240822 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.024934 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.021910 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.021910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2572 %
Double Excitation Contribution (+/-): 0.2725 % / 0.4704 %
||T1||/||T2|| : 11.5593
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 | | 0.679379 |
| 3 3 | 1 2 | 136 | | 0.679379 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.032063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017238
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.436745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436849 11.887279
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.436849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436850 11.887280
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.933813065006746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8417 %
Double Excitation Contribution (+/-): 0.2339 % / 0.9244 %
||T1||/||T2|| : 9.2376
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 | | 0.868187 |
| 1 1 | 2 5 | 86 | | 0.392013 |
| 1 1 | 4 5 | 88 | | -0.240830 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.024836 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.021833 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.021833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198838
Printed all double excitations greater than 0.021525
*******************************************************************************
--------------------------
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= 0.563554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3310972769 9.0096152132
2 0.4697758698 12.7832516867
3 0.5612542135 15.2725040443
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.039565295093553
@@ 2 2 -459.900886702176479
@@ 2 3 -459.809408358467010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1062 %
Double Excitation Contribution : 4.8938 %
||T1||/||T2|| : 4.4084
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 | | 0.931788 |
| 1 2 | 2 2 | 73 | | 0.220363 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.069197 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.053400 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.052177 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.060171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195045
Printed all double excitations greater than 0.044244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4530 %
Double Excitation Contribution : 4.5470 %
||T1||/||T2|| : 4.5817
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 | | -0.226265 |
| 1 2 | 2 2 | 73 | | 0.908460 |
| 1 2 | 3 2 | 74 | | 0.233359 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.049182 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.071447 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.042946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.195400
Printed all double excitations greater than 0.042648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1470 %
Double Excitation Contribution : 4.8530 %
||T1||/||T2|| : 4.4279
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 | | -0.242639 |
| 1 2 | 3 2 | 74 | | 0.938710 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.088678 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.058460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195087
Printed all double excitations greater than 0.044059
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= 0.561254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331099 9.009660
2 0.469777 12.783292
3 0.561256 15.272547
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 -459.809406784124405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1062 %
Double Excitation Contribution : 4.8938 %
||T1||/||T2|| : 4.4084
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 | | 0.931789 |
| 1 2 | 2 2 | 73 | | 0.220355 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.069198 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.053401 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.052177 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.060172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195045
Printed all double excitations greater than 0.044244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4530 %
Double Excitation Contribution : 4.5470 %
||T1||/||T2|| : 4.5817
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 | | -0.226256 |
| 1 2 | 2 2 | 73 | | 0.908463 |
| 1 2 | 3 2 | 74 | | 0.233357 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.049182 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.071447 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.042946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.195400
Printed all double excitations greater than 0.042648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1470 %
Double Excitation Contribution : 4.8530 %
||T1||/||T2|| : 4.4279
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 | | -0.242634 |
| 1 2 | 3 2 | 74 | | 0.938711 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.088678 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.058460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195087
Printed all double excitations greater than 0.044059
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= 0.469777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331211 9.012716
2 0.469874 12.785917
Converged root to diff. -0.000096 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.900788744494093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1346 %
Double Excitation Contribution : 4.8654 %
||T1||/||T2|| : 4.4219
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 | | 0.931994 |
| 1 2 | 2 2 | 73 | | 0.220178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.068874 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.053056 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.052050 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.059776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195074
Printed all double excitations greater than 0.044115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4758 %
Double Excitation Contribution : 4.5242 %
||T1||/||T2|| : 4.5938
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 | | -0.226167 |
| 1 2 | 2 2 | 73 | | 0.908608 |
| 1 2 | 3 2 | 74 | | 0.233357 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.049082 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.071179 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.042730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.195423
Printed all double excitations greater than 0.042541
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331373 9.017121
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331373 9.017118
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 -460.039289580358854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1732 %
Double Excitation Contribution : 4.8268 %
||T1||/||T2|| : 4.4405
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 | | 0.932254 |
| 1 2 | 2 2 | 73 | | 0.219979 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.068448 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.052595 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.051874 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.059201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.195114
Printed all double excitations greater than 0.043940
*******************************************************************************
--------------------------
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= 0.549276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3107114304 8.4548881099
2 0.4420327608 12.0283232876
3 0.5475093004 14.8984859312
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.059951141655745
@@ 2 2 -459.928629811211636
@@ 2 3 -459.823153271634908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7295 %
Double Excitation Contribution (+/-): 0.2404 % / 1.0301 %
||T1||/||T2|| : 8.8154
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 | | 0.915613 |
| 1 2 | 2 2 | 73 | | 0.313201 |
| 1 2 | 4 2 | 75 | | -0.208569 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.034350 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.025160 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.026959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8389 %
Double Excitation Contribution (+/-): 0.2368 % / 0.9243 %
||T1||/||T2|| : 9.2264
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 | | -0.313320 |
| 1 2 | 2 2 | 73 | | 0.882647 |
| 1 2 | 3 2 | 74 | | 0.298328 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.023333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6968 %
Double Excitation Contribution (+/-): 0.2496 % / 1.0536 %
||T1||/||T2|| : 8.7024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.297497 |
| 1 2 | 3 2 | 74 | | 0.938330 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.023241 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.031927 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.030142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022832
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= 0.547509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310711 8.454870
2 0.442032 12.028305
3 0.547509 14.898472
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.823153783386942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7295 %
Double Excitation Contribution (+/-): 0.2404 % / 1.0301 %
||T1||/||T2|| : 8.8154
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 | | 0.915616 |
| 1 2 | 2 2 | 73 | | 0.313193 |
| 1 2 | 4 2 | 75 | | -0.208569 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.034350 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.025160 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.026959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8389 %
Double Excitation Contribution (+/-): 0.2368 % / 0.9243 %
||T1||/||T2|| : 9.2264
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 | | -0.313309 |
| 1 2 | 2 2 | 73 | | 0.882651 |
| 1 2 | 3 2 | 74 | | 0.298326 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.023333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6968 %
Double Excitation Contribution (+/-): 0.2496 % / 1.0536 %
||T1||/||T2|| : 8.7024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.297493 |
| 1 2 | 3 2 | 74 | | 0.938331 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.023241 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.031927 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.030142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022832
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= 0.442032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310816 8.457735
2 0.442116 12.030592
Converged root to diff. -0.000084 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.928546427904223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7380 %
Double Excitation Contribution (+/-): 0.2385 % / 1.0235 %
||T1||/||T2|| : 8.8454
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 | | 0.915724 |
| 1 2 | 2 2 | 73 | | 0.313051 |
| 1 2 | 4 2 | 75 | | -0.208517 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.034163 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.024984 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.026755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8467 %
Double Excitation Contribution (+/-): 0.2347 % / 0.9186 %
||T1||/||T2|| : 9.2577
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 | | -0.313229 |
| 1 2 | 2 2 | 73 | | 0.882722 |
| 1 2 | 3 2 | 74 | | 0.298323 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.023239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021479
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310942 8.461157
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310942 8.461158
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.059720737615521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7475 %
Double Excitation Contribution (+/-): 0.2365 % / 1.0160 %
||T1||/||T2|| : 8.8792
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 | | 0.915837 |
| 1 2 | 2 2 | 73 | | 0.312905 |
| 1 2 | 4 2 | 75 | | -0.208477 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.033958 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.024792 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.026519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022383
*******************************************************************************
--------------------------
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= 0.563554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3310972769 9.0096152132
2 0.4697758698 12.7832516867
3 0.5612542135 15.2725040443
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.039565295093553
@@ 3 2 -459.900886702176479
@@ 3 3 -459.809408358467010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1062 %
Double Excitation Contribution : 4.8938 %
||T1||/||T2|| : 4.4084
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 | | 0.931788 |
| 1 3 | 2 2 | 81 | | 0.220363 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.052177 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.060171 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.053400 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.069197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195045
Printed all double excitations greater than 0.044244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4530 %
Double Excitation Contribution : 4.5470 %
||T1||/||T2|| : 4.5817
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 | | -0.226265 |
| 1 3 | 2 2 | 81 | | 0.908460 |
| 1 3 | 3 2 | 82 | | 0.233359 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.042946 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.071447 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.049182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.195400
Printed all double excitations greater than 0.042648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1470 %
Double Excitation Contribution : 4.8530 %
||T1||/||T2|| : 4.4279
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 | | -0.242639 |
| 1 3 | 3 2 | 82 | | 0.938710 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.058460 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.088678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195087
Printed all double excitations greater than 0.044059
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= 0.561254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331099 9.009660
2 0.469777 12.783292
3 0.561256 15.272547
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 -459.809406784124405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1062 %
Double Excitation Contribution : 4.8938 %
||T1||/||T2|| : 4.4084
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 | | 0.931789 |
| 1 3 | 2 2 | 81 | | 0.220355 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.052177 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.060172 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.053401 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.069198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195045
Printed all double excitations greater than 0.044244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4530 %
Double Excitation Contribution : 4.5470 %
||T1||/||T2|| : 4.5817
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 | | -0.226256 |
| 1 3 | 2 2 | 81 | | 0.908463 |
| 1 3 | 3 2 | 82 | | 0.233357 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.042946 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.071447 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.049182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.195400
Printed all double excitations greater than 0.042648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1470 %
Double Excitation Contribution : 4.8530 %
||T1||/||T2|| : 4.4279
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 | | -0.242634 |
| 1 3 | 3 2 | 82 | | 0.938711 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.058460 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.088678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195087
Printed all double excitations greater than 0.044059
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= 0.469777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331211 9.012716
2 0.469874 12.785917
Converged root to diff. -0.000096 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.900788744494093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1346 %
Double Excitation Contribution : 4.8654 %
||T1||/||T2|| : 4.4219
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 | | 0.931994 |
| 1 3 | 2 2 | 81 | | 0.220178 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.052050 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.059776 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.053056 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.068874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195074
Printed all double excitations greater than 0.044115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4758 %
Double Excitation Contribution : 4.5242 %
||T1||/||T2|| : 4.5938
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 | | -0.226167 |
| 1 3 | 2 2 | 81 | | 0.908608 |
| 1 3 | 3 2 | 82 | | 0.233357 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.042730 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.071179 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.049082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.195423
Printed all double excitations greater than 0.042541
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331373 9.017121
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331373 9.017118
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 -460.039289580358854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1732 %
Double Excitation Contribution : 4.8268 %
||T1||/||T2|| : 4.4405
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 | | 0.932254 |
| 1 3 | 2 2 | 81 | | 0.219979 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.051874 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.059201 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.052595 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.068448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.195114
Printed all double excitations greater than 0.043940
*******************************************************************************
--------------------------
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= 0.549276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3107114304 8.4548881099
2 0.4420327608 12.0283232876
3 0.5475093004 14.8984859312
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.059951141655745
@@ 3 2 -459.928629811211636
@@ 3 3 -459.823153271634908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7295 %
Double Excitation Contribution (+/-): 0.2404 % / 1.0301 %
||T1||/||T2|| : 8.8154
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 | | 0.915613 |
| 1 3 | 2 2 | 81 | | 0.313201 |
| 1 3 | 4 2 | 83 | | -0.208569 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.026959 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.025160 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.034350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8389 %
Double Excitation Contribution (+/-): 0.2368 % / 0.9243 %
||T1||/||T2|| : 9.2264
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 | | -0.313320 |
| 1 3 | 2 2 | 81 | | 0.882647 |
| 1 3 | 3 2 | 82 | | 0.298328 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.023333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6968 %
Double Excitation Contribution (+/-): 0.2496 % / 1.0536 %
||T1||/||T2|| : 8.7024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.297497 |
| 1 3 | 3 2 | 82 | | 0.938330 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.023241 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.030142 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.031927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022832
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= 0.547509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310711 8.454870
2 0.442032 12.028305
3 0.547509 14.898472
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.823153783386942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7295 %
Double Excitation Contribution (+/-): 0.2404 % / 1.0301 %
||T1||/||T2|| : 8.8154
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 | | 0.915616 |
| 1 3 | 2 2 | 81 | | 0.313193 |
| 1 3 | 4 2 | 83 | | -0.208569 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.026959 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.025160 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.034350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8389 %
Double Excitation Contribution (+/-): 0.2368 % / 0.9243 %
||T1||/||T2|| : 9.2264
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 | | -0.313309 |
| 1 3 | 2 2 | 81 | | 0.882651 |
| 1 3 | 3 2 | 82 | | 0.298326 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.023333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6968 %
Double Excitation Contribution (+/-): 0.2496 % / 1.0536 %
||T1||/||T2|| : 8.7024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.297493 |
| 1 3 | 3 2 | 82 | | 0.938331 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.023241 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.030142 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.031927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022832
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= 0.442032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310816 8.457735
2 0.442116 12.030592
Converged root to diff. -0.000084 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.928546427904223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7380 %
Double Excitation Contribution (+/-): 0.2385 % / 1.0235 %
||T1||/||T2|| : 8.8454
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 | | 0.915724 |
| 1 3 | 2 2 | 81 | | 0.313051 |
| 1 3 | 4 2 | 83 | | -0.208517 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.026755 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.024984 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.034163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8467 %
Double Excitation Contribution (+/-): 0.2347 % / 0.9186 %
||T1||/||T2|| : 9.2577
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 | | -0.313229 |
| 1 3 | 2 2 | 81 | | 0.882722 |
| 1 3 | 3 2 | 82 | | 0.298323 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.023239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021479
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310942 8.461157
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310942 8.461158
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.059720737615521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7475 %
Double Excitation Contribution (+/-): 0.2365 % / 1.0160 %
||T1||/||T2|| : 8.8792
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 | | 0.915837 |
| 1 3 | 2 2 | 81 | | 0.312905 |
| 1 3 | 4 2 | 83 | | -0.208477 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.026519 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.024792 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.033958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022383
*******************************************************************************
--------------------------
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= 0.642326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6051526680 16.4670417546
2 0.6076512978 16.5350329302
3 0.6416320355 17.4596958383
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.765509904016540
@@ 4 2 -459.763011274212488
@@ 4 3 -459.729030536554205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4132 %
Double Excitation Contribution : 4.5868 %
||T1||/||T2|| : 4.5609
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 | | 0.688377 |
| 3 2 | 1 2 | 31 | | 0.688377 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060752 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.051612 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060752 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.051612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195359
Printed all double excitations greater than 0.042833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6407 %
Double Excitation Contribution : 4.3593 %
||T1||/||T2|| : 4.6840
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 | | 0.688255 |
| 3 2 | 1 2 | 31 | | -0.688255 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049117 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049117 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049117 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195592
Printed all double excitations greater than 0.041758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9188 %
Double Excitation Contribution : 4.0812 %
||T1||/||T2|| : 4.8480
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 | | 0.688643 |
| 3 2 | 2 2 | 32 | | -0.688643 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.040441 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.040441 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.040441 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.040441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195876
Printed all double excitations greater than 0.040404
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= 0.641632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605153 16.467059
2 0.607652 16.535046
3 0.641633 17.459710
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.729029998085196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4132 %
Double Excitation Contribution : 4.5868 %
||T1||/||T2|| : 4.5609
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 | | 0.688377 |
| 3 2 | 1 2 | 31 | | 0.688377 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060752 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.051612 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060752 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.051612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195359
Printed all double excitations greater than 0.042833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6407 %
Double Excitation Contribution : 4.3593 %
||T1||/||T2|| : 4.6840
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 | | 0.688255 |
| 3 2 | 1 2 | 31 | | -0.688255 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049117 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049117 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049117 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195592
Printed all double excitations greater than 0.041758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9188 %
Double Excitation Contribution : 4.0812 %
||T1||/||T2|| : 4.8480
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 | | 0.688643 |
| 3 2 | 2 2 | 32 | | -0.688643 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.040441 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.040441 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.040441 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.040441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195876
Printed all double excitations greater than 0.040404
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= 0.607652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605196 16.468216
2 0.607687 16.535996
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.762975886426261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4213 %
Double Excitation Contribution : 4.5787 %
||T1||/||T2|| : 4.5651
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 | | 0.688406 |
| 3 2 | 1 2 | 31 | | 0.688406 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060701 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.051546 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060701 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.051546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195368
Printed all double excitations greater than 0.042796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6476 %
Double Excitation Contribution : 4.3524 %
||T1||/||T2|| : 4.6879
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 | | 0.688280 |
| 3 2 | 1 2 | 31 | | -0.688280 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049061 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049061 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049061 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195599
Printed all double excitations greater than 0.041725
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605198 16.468274
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 -459.765464604825581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4213 %
Double Excitation Contribution : 4.5787 %
||T1||/||T2|| : 4.5651
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 | | 0.688406 |
| 3 2 | 1 2 | 31 | | 0.688406 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060701 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.051546 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060701 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.051546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195368
Printed all double excitations greater than 0.042796
*******************************************************************************
--------------------------
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= 0.615474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5876819510 15.9916393620
2 0.6089902876 16.5714686970
3 0.6152538034 16.7419076316
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.782980621011006
@@ 4 2 -459.761672284379927
@@ 4 3 -459.755408768591735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9346 %
Double Excitation Contribution (+/-): 0.1899 % / 0.8755 %
||T1||/||T2|| : 9.6367
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 | | 0.697554 |
| 3 2 | 1 2 | 31 | | 0.697554 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023072 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6372 %
Double Excitation Contribution (+/-): 0.2119 % / 1.1509 %
||T1||/||T2|| : 8.5076
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 | | -0.698825 |
| 3 2 | 1 2 | 31 | | 0.698825 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.029155 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.029155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198633
Printed all double excitations greater than 0.023348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0881 %
Double Excitation Contribution (+/-): 0.1467 % / 0.7652 %
||T1||/||T2|| : 10.4242
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 | | 0.695086 |
| 3 2 | 2 2 | 32 | | 0.695086 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.020455 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.020455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019098
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= 0.615254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587682 15.991640
2 0.608990 16.571468
3 0.615254 16.741909
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 -459.755408712442602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9346 %
Double Excitation Contribution (+/-): 0.1899 % / 0.8755 %
||T1||/||T2|| : 9.6367
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 | | 0.697554 |
| 3 2 | 1 2 | 31 | | 0.697554 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023072 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6372 %
Double Excitation Contribution (+/-): 0.2119 % / 1.1509 %
||T1||/||T2|| : 8.5076
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 | | -0.698825 |
| 3 2 | 1 2 | 31 | | 0.698825 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.029155 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.029155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198633
Printed all double excitations greater than 0.023348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0881 %
Double Excitation Contribution (+/-): 0.1467 % / 0.7652 %
||T1||/||T2|| : 10.4242
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 | | 0.695086 |
| 3 2 | 2 2 | 32 | | 0.695086 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.020455 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.020455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019098
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= 0.608990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587682 15.991646
2 0.608990 16.571461
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 -459.761672580396521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9346 %
Double Excitation Contribution (+/-): 0.1899 % / 0.8755 %
||T1||/||T2|| : 9.6367
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 | | 0.697554 |
| 3 2 | 1 2 | 31 | | 0.697554 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023072 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6372 %
Double Excitation Contribution (+/-): 0.2119 % / 1.1509 %
||T1||/||T2|| : 8.5076
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 | | -0.698825 |
| 3 2 | 1 2 | 31 | | 0.698825 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.029155 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.029155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198633
Printed all double excitations greater than 0.023348
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.587682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587708 15.992341
Converged root to diff. -0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.782954829794505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9360 %
Double Excitation Contribution (+/-): 0.1896 % / 0.8744 %
||T1||/||T2|| : 9.6429
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 | | 0.697559 |
| 3 2 | 1 2 | 31 | | 0.697559 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023051 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020630
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0987229167
Total MP2 energy: -460.3441595518
Total CC2 energy: -460.3449696963
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5082899 | 13.83127 | 111556.748 | 96.87 |
| ^1A1 | 2 | 0.6123316 | 16.66239 | 134391.249 | 97.87 |
| ^1A1 | 3 | 0.6399360 | 17.41355 | 140449.724 | 97.14 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4413206 | 12.00895 | 96858.684 | 99.28 |
| ^3A1 | 2 | 0.5627953 | 15.31444 | 123519.287 | 99.52 |
| ^3A1 | 3 | 0.5775713 | 15.71651 | 126762.238 | 99.36 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3363341 | 9.15212 | 73816.800 | 97.00 |
| ^1B1 | 2 | 0.4754688 | 12.93816 | 104353.328 | 97.24 |
| ^1B1 | 3 | 0.5685039 | 15.46978 | 124772.189 | 97.16 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3144828 | 8.55751 | 69021.004 | 99.16 |
| ^3B1 | 2 | 0.4457544 | 12.12959 | 97831.775 | 99.23 |
| ^3B1 | 3 | 0.5531242 | 15.05127 | 121396.719 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3363341 | 9.15212 | 73816.800 | 97.00 |
| ^1B2 | 2 | 0.4754688 | 12.93816 | 104353.328 | 97.24 |
| ^1B2 | 3 | 0.5685039 | 15.46978 | 124772.189 | 97.16 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3144828 | 8.55751 | 69021.004 | 99.16 |
| ^3B2 | 2 | 0.4457544 | 12.12959 | 97831.775 | 99.23 |
| ^3B2 | 3 | 0.5531242 | 15.05127 | 121396.719 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6123317 | 16.66239 | 134391.265 | 97.45 |
| ^1A2 | 2 | 0.6150862 | 16.73735 | 134995.815 | 97.58 |
| ^1A2 | 3 | 0.6497885 | 17.68164 | 142612.090 | 97.76 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5926135 | 16.12583 | 130063.620 | 99.34 |
| ^3A2 | 2 | 0.6168215 | 16.78457 | 135376.679 | 99.23 |
| ^3A2 | 3 | 0.6200077 | 16.87127 | 136075.962 | 99.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8366797502
2 ^1A1 -459.7326381061
3 ^1A1 -459.7050336618
1 ^3A1 -459.9036490544
2 ^3A1 -459.7821744093
3 ^3A1 -459.7673984368
1 ^1B1 -460.0086356061
2 ^1B1 -459.8695009459
3 ^1B1 -459.7764657687
1 ^3B1 -460.0304868580
2 ^3B1 -459.8992153251
3 ^3B1 -459.7918455387
1 ^1B2 -460.0086356061
2 ^1B2 -459.8695009459
3 ^1B2 -459.7764657687
1 ^3B2 -460.0304868580
2 ^3B2 -459.8992153251
3 ^3B2 -459.7918455387
1 ^1A2 -459.7326380305
2 ^1A2 -459.7298835014
3 ^1A2 -459.6951811949
1 ^3A2 -459.7523562341
2 ^3A2 -459.7281481564
3 ^3A2 -459.7249619900
Total SCF energy: -460.0987229167
Total RSTAR energy: -460.3449696963
Total CCSD energy: -460.3621949786
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5042486 | 13.72130 | 110669.784 | 95.53 |
| ^1A1 | 2 | 0.6071068 | 16.52022 | 133244.539 | 96.71 |
| ^1A1 | 3 | 0.6331708 | 17.22945 | 138964.926 | 95.49 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4374921 | 11.90476 | 96018.410 | 99.02 |
| ^3A1 | 2 | 0.5609485 | 15.26419 | 123113.966 | 99.35 |
| ^3A1 | 3 | 0.5739255 | 15.61731 | 125962.084 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3335531 | 9.07644 | 73206.433 | 95.89 |
| ^1B1 | 2 | 0.4714879 | 12.82984 | 103479.627 | 96.09 |
| ^1B1 | 3 | 0.5635541 | 15.33509 | 123685.823 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3123213 | 8.49869 | 68546.593 | 98.94 |
| ^3B1 | 2 | 0.4430875 | 12.05702 | 97246.460 | 99.02 |
| ^3B1 | 3 | 0.5492765 | 14.94657 | 120552.254 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3335531 | 9.07644 | 73206.433 | 95.89 |
| ^1B2 | 2 | 0.4714879 | 12.82984 | 103479.627 | 96.09 |
| ^1B2 | 3 | 0.5635541 | 15.33509 | 123685.823 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3123213 | 8.49869 | 68546.593 | 98.94 |
| ^3B2 | 2 | 0.4430875 | 12.05702 | 97246.460 | 99.02 |
| ^3B2 | 3 | 0.5492765 | 14.94657 | 120552.254 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6071067 | 16.52021 | 133244.524 | 96.09 |
| ^1A2 | 2 | 0.6094695 | 16.58451 | 133763.095 | 96.26 |
| ^1A2 | 3 | 0.6423264 | 17.47859 | 140974.358 | 96.34 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5891438 | 16.03142 | 129302.126 | 99.09 |
| ^3A2 | 2 | 0.6105039 | 16.61266 | 133990.115 | 98.86 |
| ^3A2 | 3 | 0.6154739 | 16.74790 | 135080.913 | 99.19 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8579463346
2 ^1A1 -459.7550881818
3 ^1A1 -459.7290241804
1 ^3A1 -459.9247029102
2 ^3A1 -459.8012464689
3 ^3A1 -459.7882694893
1 ^1B1 -460.0286419260
2 ^1B1 -459.8907071011
3 ^1B1 -459.7986408981
1 ^3B1 -460.0498737193
2 ^3B1 -459.9191074990
3 ^3B1 -459.8129184902
1 ^1B2 -460.0286419260
2 ^1B2 -459.8907071011
3 ^1B2 -459.7986408981
1 ^3B2 -460.0498737193
2 ^3B2 -459.9191074990
3 ^3B2 -459.8129184902
1 ^1A2 -459.7550882509
2 ^1A2 -459.7527254682
3 ^1A2 -459.7198685334
1 ^3A2 -459.7730511391
2 ^3A2 -459.7516910892
3 ^3A2 -459.7467210477
Total SCF energy: -460.0987229167
Total RSTAR energy: -460.3621949786
Total CC3 energy: -460.3706625720
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5020326 | 13.66100 | 110183.415 | 94.60 |
| ^1A1 | 2 | 0.6051984 | 16.46829 | 132825.696 | 96.15 |
| ^1A1 | 3 | 0.6316408 | 17.18782 | 138629.134 | 94.65 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4368495 | 11.88728 | 95877.384 | 98.84 |
| ^3A1 | 2 | 0.5602588 | 15.24542 | 122962.597 | 99.26 |
| ^3A1 | 3 | 0.5732523 | 15.59899 | 125814.332 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3313730 | 9.01712 | 72727.965 | 95.17 |
| ^1B1 | 2 | 0.4698738 | 12.78592 | 103125.384 | 95.48 |
| ^1B1 | 3 | 0.5612558 | 15.27255 | 123181.406 | 95.15 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3109418 | 8.46116 | 68243.844 | 98.75 |
| ^3B1 | 2 | 0.4421161 | 12.03059 | 97033.277 | 98.85 |
| ^3B1 | 3 | 0.5475088 | 14.89847 | 120164.288 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3313730 | 9.01712 | 72727.965 | 95.17 |
| ^1B2 | 2 | 0.4698738 | 12.78592 | 103125.384 | 95.48 |
| ^1B2 | 3 | 0.5612558 | 15.27255 | 123181.406 | 95.15 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3109418 | 8.46116 | 68243.844 | 98.75 |
| ^3B2 | 2 | 0.4421161 | 12.03059 | 97033.277 | 98.85 |
| ^3B2 | 3 | 0.5475088 | 14.89847 | 120164.288 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6051980 | 16.46827 | 132825.600 | 95.42 |
| ^1A2 | 2 | 0.6076867 | 16.53600 | 133371.810 | 95.65 |
| ^1A2 | 3 | 0.6416326 | 17.45971 | 140822.071 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5877077 | 15.99234 | 128986.939 | 98.94 |
| ^3A2 | 2 | 0.6089900 | 16.57146 | 133657.853 | 98.64 |
| ^3A2 | 3 | 0.6152539 | 16.74191 | 135032.613 | 99.09 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8686299872
2 ^1A1 -459.7654641650
3 ^1A1 -459.7390217561
1 ^3A1 -459.9338130650
2 ^3A1 -459.8104037519
3 ^3A1 -459.7974102908
1 ^1B1 -460.0392895804
2 ^1B1 -459.9007887445
3 ^1B1 -459.8094067841
1 ^3B1 -460.0597207376
2 ^3B1 -459.9285464279
3 ^3B1 -459.8231537834
1 ^1B2 -460.0392895804
2 ^1B2 -459.9007887445
3 ^1B2 -459.8094067841
1 ^3B2 -460.0597207376
2 ^3B2 -459.9285464279
3 ^3B2 -459.8231537834
1 ^1A2 -459.7654646048
2 ^1A2 -459.7629758864
3 ^1A2 -459.7290299981
1 ^3A2 -459.7829548298
2 ^3A2 -459.7616725804
3 ^3A2 -459.7554087124
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 4030.983 1022.348
Date and time (Linux) : Thu Jan 16 09:43:25 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 7 minutes 11 seconds
Total wall time used in DALTON: 17 minutes 3 seconds
Date and time (Linux) : Thu Jan 16 09:43:25 2020
Host name : nazare094.cluster
Reference in New Issue Copy Permalink