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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 08:34:32 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-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.100
*******************************************************************
*********** 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 0.05882790 Isotope 1
1 : 0.00000000 0.00000000 -2.04117210 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 -2.0411720977
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0588279023
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 : 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.209724 0.000000 1.000000 0.000000
IC 1.209724 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 417763.88 MHz ( 13.935103 cm-1)
@ Nuclear repulsion energy : 8.095238095238 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 -1.04109776 -2.64620638 -8.82679437
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 0.26 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
-104.884441 -10.692136 -8.073468 -2.533706 -0.692173
-0.270325 -0.222224 -0.090080 -0.017594
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 08:34:33 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
-Implicit frozen core calculation
-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 -459.957341318 1.55D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.002888
@ MULPOP H 0.19; Cl -0.19;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.077417581 3.17D-01 -1.20D-01 5 2 2 0
Virial theorem: -V/T = 1.998489
@ MULPOP H 0.13; Cl -0.13;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.085000126 8.50D-02 -7.58D-03 5 2 2 0
Virial theorem: -V/T = 1.999509
@ MULPOP H 0.13; Cl -0.13;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.085771447 2.04D-02 -7.71D-04 5 2 2 0
Virial theorem: -V/T = 1.999263
@ MULPOP H 0.14; Cl -0.14;
-----------------------------------------------------------------------------
@ 5 -460.085840623 3.02D-03 -6.92D-05 5 2 2 0
Virial theorem: -V/T = 1.999279
@ MULPOP H 0.14; Cl -0.14;
-----------------------------------------------------------------------------
@ 6 -460.085842078 5.86D-04 -1.46D-06 5 2 2 0
Virial theorem: -V/T = 1.999281
@ MULPOP H 0.14; Cl -0.14;
-----------------------------------------------------------------------------
@ 7 -460.085842129 1.68D-04 -5.06D-08 5 2 2 0
Virial theorem: -V/T = 1.999282
@ MULPOP H 0.14; Cl -0.14;
-----------------------------------------------------------------------------
@ 8 -460.085842133 4.05D-05 -4.52D-09 5 2 2 0
Virial theorem: -V/T = 1.999282
@ MULPOP H 0.14; Cl -0.14;
-----------------------------------------------------------------------------
@ 9 -460.085842134 2.90D-06 -2.12D-10 5 2 2 0
Virial theorem: -V/T = 1.999282
@ MULPOP H 0.14; Cl -0.14;
-----------------------------------------------------------------------------
@ 10 -460.085842134 4.46D-07 -4.55D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.085842133678 4.46D-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 -104.83878851 -10.56894323 -8.03695426 -1.15398795 -0.65776533
0.14393218 0.31610815 0.38852712 0.58670124 0.65438809
0.96585806 1.43886075 1.61893272 1.67903732 2.22810463
2.23371968 2.33084492 2.38850494 3.40810854 3.70458257
4.15600959 4.54853171 5.12861326 5.38032417 7.07024846
2 B1 -8.03338192 -0.48029750 0.43115828 0.57045450 1.13407518
1.73117633 2.17633061 2.40367814 2.67657263 3.99847379
4.36162381 4.71405493
3 B2 -8.03338192 -0.48029750 0.43115828 0.57045450 1.13407518
1.73117633 2.17633061 2.40367814 2.67657263 3.99847379
4.36162381 4.71405493
4 A2 0.65438809 2.23371968 2.33084492 3.70458257
E(LUMO) : 0.14393218 au (symmetry 1)
- E(HOMO) : -0.48029750 au (symmetry 3)
------------------------------------------
gap : 0.62422968 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.116 0.029
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.085842133678
@ Nuclear repulsion: 8.095238095238
@ Electronic energy: -468.181080228916
@ Final gradient norm: 0.000000445775
Date and time (Linux) : Thu Jan 16 08:34:33 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 -0.0014 -0.0024 0.5135 -0.6772 -0.3113 0.0188
2 H :s 0.0000 0.0017 0.0021 -0.1467 0.0776 0.0813 -1.7242
3 H :s 0.0000 0.0000 0.0007 -0.1840 0.2092 -2.3560 0.1725
4 H :pz 0.0000 0.0001 -0.0001 0.0163 -0.0141 0.0031 -0.0191
5 H :pz 0.0000 0.0006 0.0003 0.0149 -0.0141 -0.1978 -0.0444
6 H :dxx -0.0000 -0.0000 0.0001 0.0004 0.0022 -0.0166 0.0676
7 H :dyy -0.0000 -0.0000 0.0001 0.0004 0.0022 -0.0166 0.0676
8 H :dzz 0.0000 0.0002 -0.0000 0.0033 0.0001 -0.0392 0.0575
9 Cl :s 1.0000 0.0007 0.0001 -0.0025 0.0003 -0.0149 -0.0074
10 Cl :s -0.0002 -0.9949 0.0045 -0.0255 0.0092 -0.0861 -0.0386
11 Cl :s -0.0005 0.0098 -0.0023 0.8562 0.3587 0.1058 0.0227
12 Cl :s 0.0000 -0.0054 -0.0012 0.0078 -0.0115 -0.2163 -0.1436
13 Cl :s 0.0002 0.0033 0.0012 -0.0411 0.1852 2.5732 1.3529
14 Cl :pz -0.0000 0.0049 1.0064 0.0259 -0.0462 0.1135 0.2319
15 Cl :pz 0.0001 0.0037 0.0251 -0.0985 0.6730 0.1092 0.7279
16 Cl :pz -0.0000 -0.0004 -0.0086 -0.0222 0.0476 -0.2018 -0.3495
17 Cl :pz -0.0000 -0.0016 -0.0113 0.0237 -0.0634 -1.1760 -1.6112
18 Cl :dxx 0.0001 -0.0010 0.0004 -0.0026 0.0118 -0.0199 0.0199
19 Cl :dyy 0.0001 -0.0010 0.0004 -0.0026 0.0118 -0.0199 0.0199
20 Cl :dzz 0.0001 -0.0017 -0.0002 0.0178 -0.0310 -0.0248 -0.1015
21 Cl :dxx 0.0000 -0.0021 0.0000 0.0014 0.0017 -0.1986 -0.0789
22 Cl :dyy 0.0000 -0.0021 0.0000 0.0014 0.0017 -0.1986 -0.0789
23 Cl :dzz 0.0000 -0.0021 -0.0003 0.0110 -0.0308 -0.1094 -0.1615
24 Cl :fxxz -0.0000 -0.0003 -0.0021 0.0011 -0.0012 -0.0246 -0.0511
25 Cl :fyyz -0.0000 -0.0003 -0.0021 0.0011 -0.0012 -0.0246 -0.0511
26 Cl :fzzz -0.0000 -0.0001 -0.0017 -0.0032 0.0070 -0.0431 -0.0472
Orbital 8 9 10 11 12 13 14
1 H :s 0.0572 0.2098 -0.0000 0.9024 0.8483 4.3764 -2.3661
2 H :s 0.0162 -0.9789 -0.0000 -2.9712 3.2816 -1.2657 5.9097
3 H :s 0.8092 -3.0857 -0.0000 -0.1184 -0.7539 -0.2716 2.0123
4 H :pz 0.0079 -0.0678 -0.0000 -0.0687 0.0084 -0.0171 -0.0279
5 H :pz -0.1032 -0.9705 -0.0000 0.3719 1.9863 1.7678 2.5918
6 H :dxx -0.0074 0.0054 -0.0024 0.0857 0.0338 0.2599 -0.2014
7 H :dyy -0.0074 0.0054 0.0024 0.0857 0.0338 0.2599 -0.2014
8 H :dzz -0.0098 -0.0952 -0.0000 0.0769 0.1227 0.3031 -0.0423
9 Cl :s 0.0327 -0.0341 0.0000 -0.0067 0.0882 -0.1166 -0.1584
10 Cl :s 0.1328 -0.1864 0.0000 -0.0121 0.9228 -0.9303 -1.1845
11 Cl :s 0.4580 -0.6509 0.0000 0.0797 2.9134 -2.4916 -2.8568
12 Cl :s 1.3725 -1.2364 -0.0000 -0.4357 -2.7639 0.8502 0.7645
13 Cl :s -6.4687 8.3122 -0.0000 2.3779 5.3928 -3.2306 -3.6619
14 Cl :pz 0.5377 0.5407 -0.0000 0.0370 1.0529 1.7527 -1.2099
15 Cl :pz 2.2800 2.4330 -0.0000 0.0042 4.0872 6.2280 -3.4153
16 Cl :pz -0.7632 -0.8833 0.0000 -0.0743 -1.0621 -2.2688 2.4558
17 Cl :pz -1.1498 -3.4249 -0.0000 -1.0376 -1.1149 -1.6532 3.0537
18 Cl :dxx 0.2048 -0.1864 -0.0814 -0.1176 -0.4980 0.1096 0.1774
19 Cl :dyy 0.2048 -0.1864 0.0814 -0.1176 -0.4980 0.1096 0.1774
20 Cl :dzz 0.2363 -0.0993 -0.0000 0.0332 -0.4590 0.2242 -0.0010
21 Cl :dxx 0.9927 -1.0829 -0.4466 -0.6183 -1.7988 0.9331 0.7211
22 Cl :dyy 0.9927 -1.0829 0.4466 -0.6183 -1.7988 0.9331 0.7211
23 Cl :dzz 1.1092 -0.4827 -0.0000 0.3423 -3.0375 -0.3891 -0.0744
24 Cl :fxxz -0.0874 -0.1029 0.0047 -0.0141 -0.0080 -0.1259 0.3508
25 Cl :fyyz -0.0874 -0.1029 -0.0047 -0.0141 -0.0080 -0.1259 0.3508
26 Cl :fzzz -0.0904 -0.1801 -0.0000 -0.0309 0.0605 -0.1801 0.5095
Orbital 15
1 H :s -4.2333
2 H :s 12.0276
3 H :s 0.7120
4 H :pz -0.1469
5 H :pz 4.1944
6 H :dxx -0.2623
7 H :dyy -0.2623
8 H :dzz -0.3182
9 Cl :s -0.1620
10 Cl :s -1.0765
11 Cl :s -2.1890
12 Cl :s -1.6010
13 Cl :s 3.1965
14 Cl :pz 6.6304
15 Cl :pz 22.1247
16 Cl :pz -9.2134
17 Cl :pz -7.9810
18 Cl :dxx -0.0821
19 Cl :dyy -0.0821
20 Cl :dzz -0.3275
21 Cl :dxx -0.8830
22 Cl :dyy -0.8830
23 Cl :dzz -2.6311
24 Cl :fxxz -0.7430
25 Cl :fyyz -0.7430
26 Cl :fzzz -0.8293
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0000 -0.0086 -0.0058 0.0302 -0.0992 -0.0043 0.1572
2 H :px -0.0001 -0.0274 0.0462 -0.4648 1.5837 -0.1566 0.1072
3 H :dxz -0.0001 -0.0039 0.0058 0.0005 0.0665 -0.0088 0.1374
4 Cl :px 1.0058 0.0118 1.2752 0.1594 -0.2740 3.9157 0.0261
5 Cl :px 0.0188 -0.9325 5.0121 0.6368 -1.0492 12.3819 0.0501
6 Cl :px -0.0083 -0.0154 -1.7876 -0.2181 0.3557 -6.0384 -0.0518
7 Cl :px -0.0089 -0.0392 -3.3879 -0.1565 -0.0252 -5.4278 -0.0451
8 Cl :dxz -0.0006 0.0078 -0.0123 0.1635 0.1036 0.0068 -1.1027
9 Cl :dxz 0.0002 0.0111 0.0018 0.5976 1.0964 -0.1031 0.9365
10 Cl :fxxx -0.0015 -0.0009 -0.1993 -0.0236 0.0285 -0.7112 -0.0546
11 Cl :fxyy -0.0015 -0.0009 -0.1993 -0.0236 0.0285 -0.7112 -0.0546
12 Cl :fxzz -0.0013 -0.0054 -0.1997 -0.0175 -0.0045 -0.7334 0.1375
Orbital 8 9 10 11 12
1 H :px 0.0000 0.1457 -1.2264 -0.2012 0.4575
2 H :px 0.0000 -0.9945 0.9466 0.3980 0.8701
3 H :dxz 0.0000 -0.0655 0.3725 0.2809 1.4407
4 Cl :px 0.0000 0.4309 0.5125 -2.9595 0.3214
5 Cl :px 0.0000 1.3787 2.1578 -12.2064 1.4553
6 Cl :px -0.0000 -0.6429 -0.6908 3.7264 -0.4356
7 Cl :px -0.0000 -0.3178 -1.0653 4.8572 -0.7063
8 Cl :dxz -0.0000 0.5185 -0.0452 0.0411 0.4526
9 Cl :dxz 0.0000 -0.9076 0.2675 0.2088 0.7088
10 Cl :fxxx -0.2041 -0.2185 -0.2341 1.0488 -0.0992
11 Cl :fxyy 0.6124 -0.2185 -0.2341 1.0488 -0.0992
12 Cl :fxzz -0.0000 0.6272 -0.1090 0.9351 -0.8523
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0000 -0.0086 -0.0058 0.0302 -0.0992 -0.0043 0.1572
2 H :py -0.0001 -0.0274 0.0462 -0.4648 1.5837 -0.1566 0.1072
3 H :dyz -0.0001 -0.0039 0.0058 0.0005 0.0665 -0.0088 0.1374
4 Cl :py 1.0058 0.0118 1.2752 0.1594 -0.2740 3.9157 0.0261
5 Cl :py 0.0188 -0.9325 5.0121 0.6368 -1.0492 12.3819 0.0501
6 Cl :py -0.0083 -0.0154 -1.7876 -0.2181 0.3557 -6.0384 -0.0518
7 Cl :py -0.0089 -0.0392 -3.3879 -0.1565 -0.0252 -5.4278 -0.0451
8 Cl :dyz -0.0006 0.0078 -0.0123 0.1635 0.1036 0.0068 -1.1027
9 Cl :dyz 0.0002 0.0111 0.0018 0.5976 1.0964 -0.1031 0.9365
10 Cl :fxxy -0.0015 -0.0009 -0.1993 -0.0236 0.0285 -0.7112 -0.0546
11 Cl :fyyy -0.0015 -0.0009 -0.1993 -0.0236 0.0285 -0.7112 -0.0546
12 Cl :fyzz -0.0013 -0.0054 -0.1997 -0.0175 -0.0045 -0.7334 0.1375
Orbital 8 9 10 11 12
1 H :py -0.0000 0.1457 -1.2264 -0.2012 0.4575
2 H :py -0.0000 -0.9945 0.9466 0.3980 0.8701
3 H :dyz -0.0000 -0.0655 0.3725 0.2809 1.4407
4 Cl :py 0.0000 0.4309 0.5125 -2.9595 0.3214
5 Cl :py 0.0000 1.3787 2.1578 -12.2064 1.4553
6 Cl :py -0.0000 -0.6429 -0.6908 3.7264 -0.4356
7 Cl :py -0.0000 -0.3178 -1.0653 4.8572 -0.7063
8 Cl :dyz 0.0000 0.5185 -0.0452 0.0411 0.4526
9 Cl :dyz -0.0000 -0.9076 0.2675 0.2088 0.7088
10 Cl :fxxy 0.6124 -0.2185 -0.2341 1.0488 -0.0992
11 Cl :fyyy -0.2041 -0.2185 -0.2341 1.0488 -0.0992
12 Cl :fyzz -0.0000 0.6272 -0.1090 0.9351 -0.8523
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0048 -0.0232 -0.1989 1.0524
2 Cl :dxy 0.1628 -1.2342 0.0733 0.0098
3 Cl :dxy 0.8932 0.8726 -0.0030 -0.2052
4 Cl :fxyz -0.0093 0.0513 0.9200 0.5075
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 08:34:33 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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8388
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5689
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0370
Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0334
Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0334
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster MP2 energy : -460.2890196143094386
Iter. 1: Coupled cluster CC2 energy : -460.2890010244312293
Iter. 2: Coupled cluster CC2 energy : -460.2894808732750107
Iter. 3: Coupled cluster CC2 energy : -460.2895264482318680
Iter. 4: Coupled cluster CC2 energy : -460.2895213347026697
Iter. 5: Coupled cluster CC2 energy : -460.2895212149373947
Iter. 6: Coupled cluster CC2 energy : -460.2895213171435103
Iter. 7: Coupled cluster CC2 energy : -460.2895212954246063
Iter. 8: Coupled cluster CC2 energy : -460.2895212975250274
CC2 energy converged to within 0.10D-07 is -460.289521297525
Final 2-norm of the CC vector function: 4.44430089D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0858421337
Total MP2 energy: -460.2890196143
Total CC2 energy: -460.2895212975
+--------------------------------------------+
! 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: 4491
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5241712454 14.2634251492
2 0.6141036146 16.7106094013
3 0.6452925599 17.5593037743
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.765350052167491
@@ 1 2 -459.675417682934494
@@ 1 3 -459.644228737658921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8016 %
Double Excitation Contribution : 3.1984 %
||T1||/||T2|| : 5.5014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.953104 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.040480 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.037981 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.056549 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.042650 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.048206 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.042650 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.048206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.196776
Printed all double excitations greater than 0.035768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9077 %
Double Excitation Contribution : 2.0923 %
||T1||/||T2|| : 6.8406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | -0.698186 |
| 3 3 | 1 1 | 53 | | 0.698186 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.042179 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.042179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197897
Printed all double excitations greater than 0.028930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1770 %
Double Excitation Contribution : 2.8230 %
||T1||/||T2|| : 5.8671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | -0.816327 |
| 2 2 | 2 1 | 44 | | 0.337583 |
| 3 3 | 2 1 | 54 | | 0.337583 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.042024 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.039628 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.039628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.197157
Printed all double excitations greater than 0.033604
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4677311789 12.7276128156
2 0.5646806762 15.3657428351
3 0.5802145034 15.7884397771
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.821790118639456
@@ 1 2 -459.724840621358965
@@ 1 3 -459.709306794093152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2491 %
Double Excitation Contribution (+/-): 0.2060 % / 0.5450 %
||T1||/||T2|| : 11.4965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.861712 |
| 1 1 | 2 2 | 23 | | 0.401333 |
| 1 1 | 4 2 | 25 | | -0.243292 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.018856 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.018287 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.018543 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.018287 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.018543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5336 %
Double Excitation Contribution (+/-): 0.1877 % / 0.2787 %
||T1||/||T2|| : 14.6078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.686327 |
| 3 3 | 1 1 | 53 | | 0.686327 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.024638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199533
Printed all double excitations greater than 0.013659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3769 %
Double Excitation Contribution (+/-): 0.1731 % / 0.4500 %
||T1||/||T2|| : 12.6284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.334289 |
| 1 1 | 2 2 | 23 | | -0.458269 |
| 2 2 | 2 1 | 44 | | -0.552323 |
| 3 3 | 2 1 | 54 | | -0.552323 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.005439 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.008839 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.005599 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.005996 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | 0.004433 |
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.006924 |
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | 0.006628 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (+) 302 | -0.003918 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | -0.005622 |
| 1 1 1 1 | 6 2 2 1 | 27 2 | (-) 353 | -0.003478 |
| 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.004674 |
| 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.005436 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | -0.003630 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.008797 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.006032 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.009752 |
| 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | -0.004319 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.005678 |
| 1 1 1 1 | 9 2 2 2 | 30 23 | (-) 458 | -0.003645 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.004989 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.004627 |
| 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.004058 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.007562 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.013576 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | -0.003736 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | -0.004059 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | -0.004570 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.009668 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.012680 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.006689 |
| 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.004305 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.008961 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | 0.005470 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.004059 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.005247 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.007471 |
| 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | -0.003360 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.004054 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | -0.004735 |
| 2 1 2 1 | 2 3 1 2 | 44 24 | (-) 970 | 0.003333 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | 0.003373 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.004157 |
| 2 1 2 1 | 2 4 1 2 | 44 25 | (-) 971 | 0.003171 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | 0.003894 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | -0.003718 |
| 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | 0.003842 |
| 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | 0.003991 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.006127 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.004989 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.004627 |
| 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.004058 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.007562 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.013576 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | -0.003736 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | -0.004059 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | 0.004570 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.009668 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.012680 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.006689 |
| 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.004305 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.008961 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | 0.005470 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.004059 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.005247 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.007471 |
| 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | -0.003360 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.004054 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | -0.004735 |
| 3 1 3 1 | 2 3 1 2 | 54 24 | (-) 1455 | 0.003333 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | 0.003373 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.004157 |
| 3 1 3 1 | 2 4 1 2 | 54 25 | (-) 1456 | 0.003171 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | 0.003894 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | -0.003718 |
| 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | -0.003842 |
| 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | 0.003991 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.006127 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | -0.007918 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | -0.005618 |
| 3 2 3 2 | 5 1 1 1 | 57 43 | (+) 1639 | 0.003280 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | 0.005618 |
| 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | 0.004538 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.005667 |
| 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | -0.003601 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.005667 |
| 3 2 3 2 | 1 5 1 1 | 53 47 | (+) 1425 | 0.003280 |
| 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | -0.003601 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | -0.007918 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | -0.003265 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | 0.004421 |
| 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | -0.003211 |
| 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | -0.004473 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.003412 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.007266 |
| 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | 0.011356 |
| 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | 0.003709 |
| 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.003441 |
| 1 2 2 1 | 12 2 1 2 | 32 12 | (-) 2461 | -0.005962 |
| 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.003672 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004570 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.011356 |
| 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | 0.003842 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | -0.003709 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.005962 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | -0.003390 |
| 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | 0.003484 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.003390 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.003484 |
| 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | 0.007976 |
| 4 1 3 2 | 1 12 1 1 | 42 32 | (+) 2846 | -0.007976 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | -0.003265 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | 0.004421 |
| 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | -0.003211 |
| 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | -0.004473 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.003412 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004570 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.011356 |
| 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | 0.003842 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | -0.003709 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.005962 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.007266 |
| 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | -0.011356 |
| 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | -0.003709 |
| 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.003441 |
| 1 3 3 1 | 12 2 1 2 | 36 12 | (-) 3630 | 0.005962 |
| 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.003672 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.003390 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.003484 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | 0.003390 |
| 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | -0.003484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.199376
Printed all double excitations greater than 0.003158
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3511374124 9.5549350381
2 0.4769951729 12.9796989159
3 0.5725245500 15.5791854992
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.938383885169401
@@ 2 2 -459.812526124630494
@@ 2 3 -459.716996747544329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0747 %
Double Excitation Contribution : 2.9253 %
||T1||/||T2|| : 5.7606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.949434 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.036899 |
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.038128 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.035035 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.059420 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.048472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.197053
Printed all double excitations greater than 0.034207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3889 %
Double Excitation Contribution : 2.6111 %
||T1||/||T2|| : 6.1072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.204269 |
| 1 2 | 2 1 | 22 | | 0.919941 |
| 1 2 | 3 1 | 23 | | -0.242225 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.034575 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.051656 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.034664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197372
Printed all double excitations greater than 0.032318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1949 %
Double Excitation Contribution : 2.8051 %
||T1||/||T2|| : 5.8863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.253042 |
| 1 2 | 3 1 | 23 | | 0.946804 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.066760 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.046271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197175
Printed all double excitations greater than 0.033497
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3304529452 8.9920820552
2 0.4447495200 12.1022500664
3 0.5571763750 15.1615404132
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.959068352323982
@@ 2 2 -459.844771777508015
@@ 2 3 -459.732344922512311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1715 %
Double Excitation Contribution (+/-): 0.2170 % / 0.6116 %
||T1||/||T2|| : 10.9407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.920385 |
| 1 2 | 2 1 | 22 | | 0.304760 |
| 1 2 | 4 1 | 24 | | -0.209658 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.027777 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.019813 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.022169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2869 %
Double Excitation Contribution (+/-): 0.1867 % / 0.5264 %
||T1||/||T2|| : 11.7994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.314007 |
| 1 2 | 2 1 | 22 | | 0.879005 |
| 1 2 | 3 1 | 23 | | -0.311121 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.017067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199286
Printed all double excitations greater than 0.016889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2042 %
Double Excitation Contribution (+/-): 0.2063 % / 0.5895 %
||T1||/||T2|| : 11.1651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.312811 |
| 1 2 | 3 1 | 23 | | 0.935844 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.023576 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.022719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199203
Printed all double excitations greater than 0.017842
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3511374124 9.5549350381
2 0.4769951729 12.9796989159
3 0.5725245500 15.5791854992
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.938383885169401
@@ 3 2 -459.812526124630494
@@ 3 3 -459.716996747544329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0747 %
Double Excitation Contribution : 2.9253 %
||T1||/||T2|| : 5.7606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.949434 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.035035 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.048472 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.059420 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.036899 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.038128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.197053
Printed all double excitations greater than 0.034207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3889 %
Double Excitation Contribution : 2.6111 %
||T1||/||T2|| : 6.1072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.204269 |
| 1 3 | 2 1 | 26 | | 0.919941 |
| 1 3 | 3 1 | 27 | | -0.242225 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.034575 |
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.034664 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.051656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197372
Printed all double excitations greater than 0.032318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1949 %
Double Excitation Contribution : 2.8051 %
||T1||/||T2|| : 5.8863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.253042 |
| 1 3 | 3 1 | 27 | | 0.946804 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.046271 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.066760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197175
Printed all double excitations greater than 0.033497
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3304529452 8.9920820552
2 0.4447495200 12.1022500664
3 0.5571763750 15.1615404132
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.959068352323982
@@ 3 2 -459.844771777508015
@@ 3 3 -459.732344922512311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1715 %
Double Excitation Contribution (+/-): 0.2170 % / 0.6116 %
||T1||/||T2|| : 10.9407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.920385 |
| 1 3 | 2 1 | 26 | | 0.304760 |
| 1 3 | 4 1 | 28 | | -0.209658 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.022169 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.027777 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.019813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2869 %
Double Excitation Contribution (+/-): 0.1867 % / 0.5264 %
||T1||/||T2|| : 11.7994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.314007 |
| 1 3 | 2 1 | 26 | | 0.879005 |
| 1 3 | 3 1 | 27 | | -0.311121 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.017067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199286
Printed all double excitations greater than 0.016889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2042 %
Double Excitation Contribution (+/-): 0.2063 % / 0.5895 %
||T1||/||T2|| : 11.1651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.312811 |
| 1 3 | 3 1 | 27 | | 0.935844 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.022719 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.023576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199203
Printed all double excitations greater than 0.017842
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6141038008 16.7106144684
2 0.6169312908 16.7875543850
3 0.6525828650 17.7576830683
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.675417496723185
@@ 4 2 -459.672590006728853
@@ 4 3 -459.636938432526449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4932 %
Double Excitation Contribution : 2.5068 %
||T1||/||T2|| : 6.2363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.696713 |
| 3 2 | 1 1 | 9 | | 0.696701 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044969 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.039206 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.039206 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197477
Printed all double excitations greater than 0.031666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6184 %
Double Excitation Contribution : 2.3816 %
||T1||/||T2|| : 6.4022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.696824 |
| 3 2 | 1 1 | 9 | | -0.696822 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.036830 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.036830 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.036830 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.036830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197604
Printed all double excitations greater than 0.030865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8176 %
Double Excitation Contribution : 2.1824 %
||T1||/||T2|| : 6.6948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.697208 |
| 3 2 | 2 1 | 10 | | -0.697220 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.030270 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.030270 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.030269 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.030268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197806
Printed all double excitations greater than 0.029546
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5944348779 16.1753958492
2 0.6186661405 16.8347620476
3 0.6220993957 16.9281856718
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.695086419665529
@@ 4 2 -459.670855156998925
@@ 4 3 -459.667421901873865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3494 %
Double Excitation Contribution (+/-): 0.1649 % / 0.4857 %
||T1||/||T2|| : 12.3575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.701171 |
| 3 2 | 1 1 | 9 | | 0.701171 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.016990 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.016990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199348
Printed all double excitations greater than 0.016132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2460 %
Double Excitation Contribution (+/-): 0.1655 % / 0.5885 %
||T1||/||T2|| : 11.4731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.702584 |
| 3 2 | 1 1 | 9 | | -0.702583 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021524 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4812 %
Double Excitation Contribution (+/-): 0.1216 % / 0.3972 %
||T1||/||T2|| : 13.8479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.698670 |
| 3 2 | 2 1 | 10 | | 0.698667 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004217 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.004218 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | 0.005542 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | -0.005541 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | -0.005275 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | 0.007612 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.005252 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.014028 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.003284 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | (-) 520 | 0.004357 |
| 1 2 3 1 | 2 2 1 2 | 26 12 | (-) 521 | 0.003375 |
| 1 2 3 1 | 4 2 1 2 | 28 12 | (-) 523 | -0.004204 |
| 1 2 3 1 | 5 2 1 2 | 29 12 | (-) 524 | 0.002983 |
| 1 2 3 1 | 8 2 1 2 | 32 12 | (-) 527 | 0.003443 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.003617 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.005638 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.007046 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.005252 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.014028 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.003617 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.005638 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.003285 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.007046 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | 0.005276 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | 0.007612 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | (-) 1272 | 0.004357 |
| 3 1 1 2 | 2 10 2 1 | 12 30 | (-) 1317 | -0.003376 |
| 3 1 1 2 | 2 12 2 1 | 12 32 | (-) 1407 | 0.004204 |
| 3 1 1 2 | 2 13 2 1 | 12 33 | (-) 1452 | -0.002983 |
| 3 1 1 2 | 2 16 2 1 | 12 36 | (-) 1587 | 0.003443 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | -0.003010 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | -0.003519 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | -0.004261 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (-) 1282 | -0.004143 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.002913 |
| 4 1 2 2 | 2 16 1 1 | 22 36 | (+) 1597 | 0.004832 |
| 1 1 3 2 | 8 1 1 1 | 32 21 | (-) 932 | -0.004740 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003387 |
| 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | 0.004587 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003387 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | -0.003518 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | (-) 1150 | -0.004142 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.002914 |
| 1 1 3 2 | 4 9 1 1 | 28 29 | (-) 1288 | 0.005539 |
| 1 1 3 2 | 5 9 1 1 | 29 29 | (-) 1289 | -0.003065 |
| 1 1 3 2 | 8 9 1 1 | 32 29 | (-) 1292 | -0.003540 |
| 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | 0.004587 |
| 1 1 3 2 | 1 12 1 1 | 25 32 | (+) 1420 | -0.005045 |
| 1 1 3 2 | 1 12 1 1 | 25 32 | (-) 1420 | 0.005539 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | (+) 1465 | 0.003420 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | (-) 1465 | -0.003065 |
| 1 1 3 2 | 1 16 1 1 | 25 36 | (-) 1600 | 0.003540 |
| 1 1 3 2 | 2 16 1 1 | 26 36 | (+) 1601 | -0.003143 |
| 1 1 3 2 | 18 16 1 1 | 42 36 | (-) 1617 | -0.004740 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | -0.003067 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.004427 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | 0.006434 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.008288 |
| 4 1 1 1 | 3 1 1 2 | 3 22 | (+) 2616 | -0.003153 |
| 4 1 1 1 | 3 1 1 2 | 3 22 | (-) 2616 | -0.004432 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | (+) 2670 | -0.003797 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | 0.006092 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | (-) 2698 | -0.003330 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.007316 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | (-) 2812 | 0.003367 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.005197 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.003990 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.009468 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | (-) 2627 | 0.003782 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.003281 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.004138 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.004463 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.003243 |
| 3 1 2 1 | 8 12 1 2 | 16 33 | (-) 2937 | -0.003054 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.003990 |
| 2 1 3 1 | 3 20 1 1 | 21 20 | (+) 2578 | 0.002890 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | -0.003722 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | -0.005558 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | -0.004476 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.006704 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | 0.004687 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | -0.003236 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.004759 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.003570 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | 0.004100 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | 0.003214 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | (+) 2611 | 0.002913 |
| 2 1 3 1 | 9 21 1 1 | 27 21 | (+) 2612 | 0.004163 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | 0.004196 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | (-) 2637 | 0.003913 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005442 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.005925 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | 0.003568 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | -0.005690 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.005175 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.007020 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | -0.003529 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | 0.004432 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.005745 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | (-) 2916 | -0.003730 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004102 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | -0.003067 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | -0.003723 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | -0.005558 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.004427 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | -0.006434 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | -0.008288 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | 0.003214 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | (+) 3231 | 0.002913 |
| 4 2 1 2 | 3 2 1 1 | 3 44 | (+) 3232 | 0.004163 |
| 4 2 1 2 | 3 2 2 1 | 7 44 | (+) 3236 | 0.003153 |
| 4 2 1 2 | 3 2 2 1 | 7 44 | (-) 3236 | 0.004432 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.003282 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.004138 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | 0.003569 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | -0.005690 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.005175 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.007020 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | -0.003529 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | 0.004432 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | (+) 3290 | -0.003797 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | 0.006092 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.005746 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (+) 3432 | -0.002890 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.004463 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.005196 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | 0.004196 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | (-) 3247 | 0.003913 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.003243 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | (-) 3442 | 0.003367 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | -0.004474 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.006703 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | 0.004687 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | -0.003236 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.004760 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.003571 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | -0.004100 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.005925 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.009467 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | (-) 3257 | 0.003782 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | (-) 3308 | -0.003330 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005443 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.007316 |
| 4 3 1 3 | 2 4 1 1 | 2 56 | (-) 3567 | -0.003055 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | (-) 3536 | -0.003730 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.002881
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -460.2895212975250274
Iter. 1: Coupled cluster CCSD energy : -460.3046822071545421
Iter. 2: Coupled cluster CCSD energy : -460.3087444731240225
Iter. 3: Coupled cluster CCSD energy : -460.3087407025519724
Iter. 4: Coupled cluster CCSD energy : -460.3087390806251733
Iter. 5: Coupled cluster CCSD energy : -460.3087383112018074
Iter. 6: Coupled cluster CCSD energy : -460.3087386988202638
Iter. 7: Coupled cluster CCSD energy : -460.3087389905254554
Iter. 8: Coupled cluster CCSD energy : -460.3087389505786859
Iter. 9: Coupled cluster CCSD energy : -460.3087389476495446
CCSD energy converged to within 0.10D-07 is -460.308738947650
Final 2-norm of the CC vector function: 4.08372783D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0858421337
Total RSTAR energy: -460.2895212975
Total CCSD energy: -460.3087389476
+--------------------------------------------+
! 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: 4491
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 0.5194646941 14.1353533749
2 0.6088112780 16.5665975977
3 0.6378664757 17.3572297440
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.789274253539929
@@ 1 2 -459.699927669625765
@@ 1 3 -459.670872471982364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3589 %
Double Excitation Contribution : 4.6411 %
||T1||/||T2|| : 4.5328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.943881 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.045211 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.064832 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.045533 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.048399 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.045533 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.048399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.195304
Printed all double excitations greater than 0.043087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7071 %
Double Excitation Contribution : 3.2929 %
||T1||/||T2|| : 5.4192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | -0.693712 |
| 3 3 | 1 1 | 53 | | 0.693712 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.052678 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.052678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196680
Printed all double excitations greater than 0.036293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3892 %
Double Excitation Contribution : 4.6108 %
||T1||/||T2|| : 4.5484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | -0.806790 |
| 2 2 | 2 1 | 44 | | 0.331774 |
| 3 3 | 2 1 | 54 | | 0.331774 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.052687 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.044648 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.044648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.195335
Printed all double excitations greater than 0.042945
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
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 0.4634625934 12.6114586948
2 0.5630314779 15.3208658681
3 0.5764537395 15.6861041841
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.845276354292935
@@ 1 2 -459.745707469724834
@@ 1 3 -459.732285208173778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9461 %
Double Excitation Contribution (+/-): 0.2092 % / 0.8447 %
||T1||/||T2|| : 9.6896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.859134 |
| 1 1 | 2 2 | 23 | | 0.402562 |
| 1 1 | 4 2 | 25 | | -0.246387 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.021996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198943
Printed all double excitations greater than 0.020532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3592 %
Double Excitation Contribution (+/-): 0.2354 % / 0.4054 %
||T1||/||T2|| : 12.4522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.684939 |
| 3 3 | 1 1 | 53 | | 0.684939 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.029210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1198 %
Double Excitation Contribution (+/-): 0.1783 % / 0.7018 %
||T1||/||T2|| : 10.6120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.342047 |
| 1 1 | 2 2 | 23 | | -0.478715 |
| 2 2 | 2 1 | 44 | | -0.537308 |
| 3 3 | 2 1 | 54 | | -0.537308 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.005611 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.008415 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.006093 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.005876 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | 0.006034 |
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.009679 |
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | 0.007989 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (+) 302 | -0.003952 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | -0.008040 |
| 1 1 1 1 | 6 2 2 1 | 27 2 | (-) 353 | -0.004517 |
| 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.006336 |
| 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.007078 |
| 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.003934 |
| 1 1 1 1 | 1 6 2 1 | 22 6 | (-) 237 | -0.003840 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | -0.004550 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.010119 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.007044 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.011471 |
| 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | -0.004679 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.007208 |
| 1 1 1 1 | 9 2 2 2 | 30 23 | (-) 458 | -0.004039 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.004567 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.004234 |
| 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.005365 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.007038 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.017335 |
| 2 1 2 1 | 5 2 1 1 | 47 2 | (-) 1083 | -0.003996 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.004166 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | -0.005007 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | -0.004319 |
| 2 1 2 1 | 2 6 1 1 | 44 6 | (-) 952 | -0.004030 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.009457 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.014996 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.008153 |
| 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005136 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (+) 926 | 0.004118 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.009758 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | 0.005500 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.006424 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.005253 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.009834 |
| 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | -0.004144 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.005377 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | -0.006403 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.004799 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | 0.003849 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | -0.004216 |
| 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | 0.004340 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.006663 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.004567 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.004234 |
| 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.005365 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.007038 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.017335 |
| 3 1 3 1 | 5 2 1 1 | 57 2 | (-) 1598 | -0.003996 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.004166 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | -0.005007 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | 0.004319 |
| 3 1 3 1 | 2 6 1 1 | 54 6 | (-) 1437 | -0.004030 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.009457 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.014996 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.008153 |
| 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005136 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (+) 1401 | 0.004118 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.009758 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | 0.005500 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.006424 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.005253 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.009834 |
| 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | -0.004144 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.005377 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | -0.006403 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.004799 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | 0.003849 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | -0.004216 |
| 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | -0.004340 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.006663 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | -0.010091 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | -0.006211 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | 0.006211 |
| 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | 0.005406 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.005291 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.005291 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | -0.010091 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | 0.004856 |
| 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | -0.004028 |
| 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | -0.005263 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.004497 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.009766 |
| 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | 0.014308 |
| 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.004720 |
| 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.004114 |
| 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | 0.005045 |
| 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.004169 |
| 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.004244 |
| 1 2 2 1 | 12 2 1 2 | 32 12 | (-) 2461 | -0.007234 |
| 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.005656 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004319 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.014308 |
| 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | 0.004340 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | -0.005045 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.007234 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | -0.004842 |
| 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | 0.006290 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.004842 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.006290 |
| 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | 0.008178 |
| 4 1 3 2 | 1 12 1 1 | 42 32 | (+) 2846 | -0.008178 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | 0.004856 |
| 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | -0.004028 |
| 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | -0.005263 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.004497 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004319 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.014308 |
| 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | 0.004340 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | -0.005045 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.007234 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.009766 |
| 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | -0.014308 |
| 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.004720 |
| 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.004114 |
| 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | -0.005045 |
| 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.004169 |
| 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.004244 |
| 1 3 3 1 | 12 2 1 2 | 36 12 | (-) 3630 | 0.007234 |
| 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.005656 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.004842 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.006290 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | 0.004842 |
| 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | -0.006290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.199118
Printed all double excitations greater than 0.003753
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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 0.3485652698 9.4849434795
2 0.4727990396 12.8655163218
3 0.5672989034 15.4369884223
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.960173677824685
@@ 2 2 -459.835939908006594
@@ 2 3 -459.741440044248009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0216 %
Double Excitation Contribution : 3.9784 %
||T1||/||T2|| : 4.9128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.940815 |
| 1 2 | 2 1 | 22 | | 0.203391 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.040720 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.046010 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.065745 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.048444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.195981
Printed all double excitations greater than 0.039892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1945 %
Double Excitation Contribution : 3.8055 %
||T1||/||T2|| : 5.0277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.215085 |
| 1 2 | 2 1 | 22 | | 0.908972 |
| 1 2 | 3 1 | 23 | | -0.249166 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.062725 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.045850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.196158
Printed all double excitations greater than 0.039015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8362 %
Double Excitation Contribution : 4.1638 %
||T1||/||T2|| : 4.7976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.259666 |
| 1 2 | 3 1 | 23 | | 0.937415 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.081466 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.051394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195792
Printed all double excitations greater than 0.040811
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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 0.3283953561 8.9360922070
2 0.4420194582 12.0279613059
3 0.5531612480 15.0522832507
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.980343591573217
@@ 2 2 -459.866719489430352
@@ 2 3 -459.755577699602838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9486 %
Double Excitation Contribution (+/-): 0.2024 % / 0.8491 %
||T1||/||T2|| : 9.7009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.916102 |
| 1 2 | 2 1 | 22 | | 0.311443 |
| 1 2 | 4 1 | 24 | | -0.213347 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.031409 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.022789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0635 %
Double Excitation Contribution (+/-): 0.1788 % / 0.7577 %
||T1||/||T2|| : 10.2849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.319172 |
| 1 2 | 2 1 | 22 | | 0.874180 |
| 1 2 | 3 1 | 23 | | -0.316762 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.020732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9140 %
Double Excitation Contribution (+/-): 0.2026 % / 0.8834 %
||T1||/||T2|| : 9.5437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.317954 |
| 1 2 | 3 1 | 23 | | 0.932538 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.028698 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.026565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198911
Printed all double excitations greater than 0.020842
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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 0.3485652698 9.4849434795
2 0.4727990396 12.8655163218
3 0.5672989034 15.4369884223
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.960173677824685
@@ 3 2 -459.835939908006594
@@ 3 3 -459.741440044248009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0216 %
Double Excitation Contribution : 3.9784 %
||T1||/||T2|| : 4.9128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.940815 |
| 1 3 | 2 1 | 26 | | 0.203391 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.046010 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.048444 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.065745 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.040720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.195981
Printed all double excitations greater than 0.039892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1945 %
Double Excitation Contribution : 3.8055 %
||T1||/||T2|| : 5.0277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.215085 |
| 1 3 | 2 1 | 26 | | 0.908972 |
| 1 3 | 3 1 | 27 | | -0.249166 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.045850 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.062725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.196158
Printed all double excitations greater than 0.039015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8362 %
Double Excitation Contribution : 4.1638 %
||T1||/||T2|| : 4.7976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.259666 |
| 1 3 | 3 1 | 27 | | 0.937415 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.051394 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.081466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195792
Printed all double excitations greater than 0.040811
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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 0.3283953561 8.9360922070
2 0.4420194582 12.0279613059
3 0.5531612480 15.0522832507
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.980343591573217
@@ 3 2 -459.866719489430352
@@ 3 3 -459.755577699602838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9486 %
Double Excitation Contribution (+/-): 0.2024 % / 0.8491 %
||T1||/||T2|| : 9.7009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.916102 |
| 1 3 | 2 1 | 26 | | 0.311443 |
| 1 3 | 4 1 | 28 | | -0.213347 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.022789 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.031409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0635 %
Double Excitation Contribution (+/-): 0.1788 % / 0.7577 %
||T1||/||T2|| : 10.2849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.319172 |
| 1 3 | 2 1 | 26 | | 0.874180 |
| 1 3 | 3 1 | 27 | | -0.316762 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.020732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9140 %
Double Excitation Contribution (+/-): 0.2026 % / 0.8834 %
||T1||/||T2|| : 9.5437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.317954 |
| 1 3 | 3 1 | 27 | | 0.932538 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.026565 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.028698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198911
Printed all double excitations greater than 0.020842
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
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 0.6088113302 16.5665990168
2 0.6112710870 16.6335324041
3 0.6451040629 17.5541745098
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.699927617474884
@@ 4 2 -459.697467860674863
@@ 4 3 -459.663634884792259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0667 %
Double Excitation Contribution : 3.9333 %
||T1||/||T2|| : 4.9421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.691411 |
| 3 2 | 1 1 | 9 | | 0.691411 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057939 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.047067 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.047067 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196027
Printed all double excitations greater than 0.039665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2415 %
Double Excitation Contribution : 3.7585 %
||T1||/||T2|| : 5.0602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.691737 |
| 3 2 | 1 1 | 9 | | -0.691737 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044582 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.044582 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.044582 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196205
Printed all double excitations greater than 0.038774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3700 %
Double Excitation Contribution : 3.6300 %
||T1||/||T2|| : 5.1525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.691800 |
| 3 2 | 2 1 | 10 | | -0.691800 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.038334 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.038334 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.038334 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.038334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196336
Printed all double excitations greater than 0.038105
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
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 0.5910256101 16.0826249535
2 0.6123151813 16.6619436548
3 0.6177408904 16.8095847102
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.717713337580562
@@ 4 2 -459.696423766392741
@@ 4 3 -459.690998057272907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0873 %
Double Excitation Contribution (+/-): 0.1607 % / 0.7519 %
||T1||/||T2|| : 10.4196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.700171 |
| 3 2 | 1 1 | 9 | | 0.700171 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.020809 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.020809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.019107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8559 %
Double Excitation Contribution (+/-): 0.1710 % / 0.9731 %
||T1||/||T2|| : 9.2954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.700904 |
| 3 2 | 1 1 | 9 | | -0.700904 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.027577 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.027577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2121 %
Double Excitation Contribution (+/-): 0.1230 % / 0.6649 %
||T1||/||T2|| : 11.2214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.697989 |
| 3 2 | 2 1 | 10 | | 0.697989 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.019378 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.019378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199211
Printed all double excitations greater than 0.017753
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -460.3087389476495446
Iter. 1: Coupled cluster CC3 energy : -460.3158499365029002
Iter. 2: Coupled cluster CC3 energy : -460.3162341946732568
Iter. 3: Coupled cluster CC3 energy : -460.3163182529585242
Iter. 4: Coupled cluster CC3 energy : -460.3163211982890175
Iter. 5: Coupled cluster CC3 energy : -460.3163206329484751
Iter. 6: Coupled cluster CC3 energy : -460.3163206533184848
Iter. 7: Coupled cluster CC3 energy : -460.3163206686270428
Iter. 8: Coupled cluster CC3 energy : -460.3163206603146023
CC3 energy converged to within 0.10D-07 is -460.316320660315
Final 2-norm of the CC vector function: 3.15289862D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0858421337
Total RSTAR energy: -460.3087389476
Total CC3 energy: -460.3163206603
+--------------------------------------------+
! 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: 4491
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= 0.637866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5170781535 14.0704123021
2 0.6068693721 16.5137556487
3 0.6362770994 17.3139806158
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.799242506789540
@@ 1 2 -459.709451288243656
@@ 1 3 -459.680043560913930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3779 %
Double Excitation Contribution : 5.6221 %
||T1||/||T2|| : 4.0972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.939342 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.048935 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.049630 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.071653 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.049518 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.056874 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.049518 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.056874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.194297
Printed all double excitations greater than 0.047422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1940 %
Double Excitation Contribution : 3.8060 %
||T1||/||T2|| : 5.0273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | -0.691883 |
| 3 3 | 1 1 | 53 | | 0.691883 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.056652 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.056652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196157
Printed all double excitations greater than 0.039018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6027 %
Double Excitation Contribution : 5.3973 %
||T1||/||T2|| : 4.1866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | -0.804383 |
| 2 2 | 2 1 | 44 | | 0.327512 |
| 3 3 | 2 1 | 54 | | 0.327512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.056459 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.047969 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.047969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.194528
Printed all double excitations greater than 0.046464
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= 0.636277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517079 14.070427
2 0.606870 16.513785
3 0.636278 17.314015
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 -459.680042301528545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3779 %
Double Excitation Contribution : 5.6221 %
||T1||/||T2|| : 4.0972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.939342 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.048935 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.049630 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.071653 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.049518 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.056874 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.049518 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.056874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.194297
Printed all double excitations greater than 0.047422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1940 %
Double Excitation Contribution : 3.8060 %
||T1||/||T2|| : 5.0273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | -0.691883 |
| 3 3 | 1 1 | 53 | | 0.691883 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.056652 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.056652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196157
Printed all double excitations greater than 0.039018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6027 %
Double Excitation Contribution : 5.3973 %
||T1||/||T2|| : 4.1866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | -0.804384 |
| 2 2 | 2 1 | 44 | | 0.327513 |
| 3 3 | 2 1 | 54 | | 0.327513 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.056459 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.047969 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.047969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.194528
Printed all double excitations greater than 0.046464
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= 0.606870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517113 14.071349
2 0.606907 16.514789
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.709413296088997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3890 %
Double Excitation Contribution : 5.6110 %
||T1||/||T2|| : 4.1015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.939410 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.048890 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.049543 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.071567 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.049466 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.056766 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.049466 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.056766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.194308
Printed all double excitations greater than 0.047375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1996 %
Double Excitation Contribution : 3.8004 %
||T1||/||T2|| : 5.0312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | -0.691904 |
| 3 3 | 1 1 | 53 | | 0.691904 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.056601 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.056601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.196163
Printed all double excitations greater than 0.038989
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.517113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517209 14.073980
Converged root to diff. -0.000097 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.799111398992750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4279 %
Double Excitation Contribution : 5.5721 %
||T1||/||T2|| : 4.1166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.939622 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.048767 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.049235 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.071326 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.049348 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.056408 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.049348 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.056408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.194348
Printed all double excitations greater than 0.047211
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
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= 0.576454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4624963575 12.5851660784
2 0.5622500054 15.2996009186
3 0.5756747879 15.6649078327
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.853824302858698
@@ 1 2 -459.754070654930104
@@ 1 3 -459.740645872446123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7534 %
Double Excitation Contribution (+/-): 0.2491 % / 0.9975 %
||T1||/||T2|| : 8.9006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.859692 |
| 1 1 | 2 2 | 23 | | 0.399816 |
| 1 1 | 4 2 | 25 | | -0.245373 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.023925 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.022728 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.022728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198750
Printed all double excitations greater than 0.022330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2740 %
Double Excitation Contribution (+/-): 0.2740 % / 0.4520 %
||T1||/||T2|| : 11.6933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.684533 |
| 3 3 | 1 1 | 53 | | 0.684533 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.032517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9752 %
Double Excitation Contribution (+/-): 0.2083 % / 0.8165 %
||T1||/||T2|| : 9.8276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.345721 |
| 1 1 | 2 2 | 23 | | -0.497968 |
| 2 2 | 2 1 | 44 | | -0.524820 |
| 3 3 | 2 1 | 54 | | -0.524820 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.006367 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.009484 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.006697 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.006507 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | 0.006279 |
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.011033 |
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | 0.008919 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (+) 302 | -0.004376 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | -0.008903 |
| 1 1 1 1 | 6 2 2 1 | 27 2 | (-) 353 | -0.004845 |
| 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.006725 |
| 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.007820 |
| 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.004232 |
| 1 1 1 1 | 1 6 2 1 | 22 6 | (-) 237 | -0.004171 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | -0.006009 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.011594 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.008005 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.012880 |
| 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | -0.005348 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.007643 |
| 1 1 1 1 | 9 2 2 2 | 30 23 | (-) 458 | -0.004293 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.004938 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.004813 |
| 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.005357 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.007820 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.018992 |
| 2 1 2 1 | 5 2 1 1 | 47 2 | (-) 1083 | -0.004189 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.004582 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | -0.005264 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | -0.004465 |
| 2 1 2 1 | 2 6 1 1 | 44 6 | (-) 952 | -0.004278 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.011490 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.017655 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.009647 |
| 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005439 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (+) 926 | 0.004922 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.011379 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | 0.006244 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.007305 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.005683 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.010256 |
| 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | -0.004489 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.005406 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | -0.007270 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.005025 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | 0.004108 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | -0.004263 |
| 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | 0.004863 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.007073 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.004938 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.004813 |
| 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.005357 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.007820 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.018992 |
| 3 1 3 1 | 5 2 1 1 | 57 2 | (-) 1598 | -0.004189 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.004582 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | -0.005264 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | 0.004465 |
| 3 1 3 1 | 2 6 1 1 | 54 6 | (-) 1437 | -0.004278 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.011490 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.017655 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.009647 |
| 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005439 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (+) 1401 | 0.004922 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.011379 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | 0.006244 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.007305 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.005683 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.010256 |
| 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | -0.004489 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.005406 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | -0.007270 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.005025 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | 0.004108 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | -0.004263 |
| 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | -0.004863 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.007073 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | -0.010522 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.004205 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | -0.006698 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | 0.006698 |
| 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | 0.005894 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.005576 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.005576 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | -0.010522 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | 0.004921 |
| 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | -0.005535 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.004550 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.010532 |
| 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | 0.014794 |
| 1 2 2 1 | 3 1 1 2 | 23 11 | (-) 2217 | -0.004068 |
| 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.005450 |
| 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.004634 |
| 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | 0.005144 |
| 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.004286 |
| 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.004277 |
| 1 2 2 1 | 12 2 1 2 | 32 12 | (-) 2461 | -0.007134 |
| 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.005935 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004465 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.014794 |
| 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | 0.004863 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | -0.005144 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.007134 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | -0.005843 |
| 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | 0.007437 |
| 1 1 2 2 | 5 3 1 1 | 25 23 | (-) 2276 | -0.004092 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.005843 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.007437 |
| 4 1 3 2 | 1 3 1 1 | 42 23 | (-) 2837 | 0.004092 |
| 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | 0.008160 |
| 4 1 3 2 | 1 12 1 1 | 42 32 | (+) 2846 | -0.008160 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | 0.004921 |
| 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | -0.005535 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.004550 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004465 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.014794 |
| 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | 0.004863 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | -0.005144 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.007134 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.010532 |
| 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | -0.014794 |
| 1 3 3 1 | 3 1 1 2 | 27 11 | (-) 3350 | -0.004068 |
| 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.005450 |
| 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.004634 |
| 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | -0.005144 |
| 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.004286 |
| 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.004277 |
| 1 3 3 1 | 12 2 1 2 | 36 12 | (-) 3630 | 0.007134 |
| 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.005935 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.005843 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.007437 |
| 1 4 3 2 | 3 1 1 1 | 27 21 | (-) 3360 | -0.004092 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | 0.005843 |
| 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | -0.007437 |
| 1 1 3 3 | 5 3 1 1 | 29 27 | (-) 3421 | 0.004092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.004049
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= 0.575675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.462496 12.585155
2 0.562250 15.299603
3 0.575675 15.664907
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 -459.740645909256216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7534 %
Double Excitation Contribution (+/-): 0.2491 % / 0.9975 %
||T1||/||T2|| : 8.9006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.859693 |
| 1 1 | 2 2 | 23 | | 0.399815 |
| 1 1 | 4 2 | 25 | | -0.245373 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.023925 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.022728 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.022728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198750
Printed all double excitations greater than 0.022330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2740 %
Double Excitation Contribution (+/-): 0.2740 % / 0.4520 %
||T1||/||T2|| : 11.6933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.684533 |
| 3 3 | 1 1 | 53 | | 0.684533 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.032517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9752 %
Double Excitation Contribution (+/-): 0.2083 % / 0.8165 %
||T1||/||T2|| : 9.8276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.345718 |
| 1 1 | 2 2 | 23 | | -0.497970 |
| 2 2 | 2 1 | 44 | | -0.524820 |
| 3 3 | 2 1 | 54 | | -0.524820 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.006367 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.009484 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.006697 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.006506 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | 0.006279 |
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.011033 |
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | 0.008919 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (+) 302 | -0.004376 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | -0.008903 |
| 1 1 1 1 | 6 2 2 1 | 27 2 | (-) 353 | -0.004845 |
| 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.006725 |
| 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.007820 |
| 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.004232 |
| 1 1 1 1 | 1 6 2 1 | 22 6 | (-) 237 | -0.004171 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | -0.006009 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.011594 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.008005 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.012880 |
| 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | -0.005348 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.007643 |
| 1 1 1 1 | 9 2 2 2 | 30 23 | (-) 458 | -0.004293 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.004938 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.004813 |
| 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.005357 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.007820 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.018992 |
| 2 1 2 1 | 5 2 1 1 | 47 2 | (-) 1083 | -0.004189 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.004582 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | -0.005264 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | -0.004465 |
| 2 1 2 1 | 2 6 1 1 | 44 6 | (-) 952 | -0.004278 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.011490 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.017655 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.009647 |
| 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005439 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (+) 926 | 0.004922 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.011379 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | 0.006244 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.007305 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.005683 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.010256 |
| 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | -0.004489 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.005406 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | -0.007270 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.005025 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | 0.004108 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | -0.004263 |
| 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | 0.004863 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.007073 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.004938 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.004813 |
| 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.005357 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.007820 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.018992 |
| 3 1 3 1 | 5 2 1 1 | 57 2 | (-) 1598 | -0.004189 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.004582 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | -0.005264 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | 0.004465 |
| 3 1 3 1 | 2 6 1 1 | 54 6 | (-) 1437 | -0.004278 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.011490 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.017655 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.009647 |
| 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005439 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (+) 1401 | 0.004922 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.011379 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | 0.006244 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.007305 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.005683 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.010256 |
| 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | -0.004489 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.005406 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | -0.007270 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.005025 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | 0.004108 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | -0.004263 |
| 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | -0.004863 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.007073 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | -0.010522 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.004205 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | -0.006698 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | 0.006698 |
| 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | 0.005894 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.005576 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.005576 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | -0.010522 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | 0.004921 |
| 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | -0.005535 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.004550 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.010532 |
| 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | 0.014794 |
| 1 2 2 1 | 3 1 1 2 | 23 11 | (-) 2217 | -0.004068 |
| 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.005450 |
| 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.004634 |
| 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | 0.005144 |
| 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.004286 |
| 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.004277 |
| 1 2 2 1 | 12 2 1 2 | 32 12 | (-) 2461 | -0.007134 |
| 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.005935 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004465 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.014794 |
| 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | 0.004863 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | -0.005144 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.007134 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | -0.005843 |
| 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | 0.007437 |
| 1 1 2 2 | 5 3 1 1 | 25 23 | (-) 2276 | -0.004092 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.005843 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.007437 |
| 4 1 3 2 | 1 3 1 1 | 42 23 | (-) 2837 | 0.004092 |
| 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | 0.008160 |
| 4 1 3 2 | 1 12 1 1 | 42 32 | (+) 2846 | -0.008160 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | 0.004921 |
| 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | -0.005535 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.004550 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004465 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.014794 |
| 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | 0.004863 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | -0.005144 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.007134 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.010532 |
| 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | -0.014794 |
| 1 3 3 1 | 3 1 1 2 | 27 11 | (-) 3350 | -0.004068 |
| 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.005450 |
| 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.004634 |
| 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | -0.005144 |
| 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.004286 |
| 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.004277 |
| 1 3 3 1 | 12 2 1 2 | 36 12 | (-) 3630 | 0.007134 |
| 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.005935 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.005843 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.007437 |
| 1 4 3 2 | 3 1 1 1 | 27 21 | (-) 3360 | -0.004092 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | 0.005843 |
| 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | -0.007437 |
| 1 1 3 3 | 5 3 1 1 | 29 27 | (-) 3421 | 0.004092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.004049
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= 0.562250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.462489 12.584963
2 0.562252 15.299645
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.754069036620308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7534 %
Double Excitation Contribution (+/-): 0.2491 % / 0.9975 %
||T1||/||T2|| : 8.9006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.859693 |
| 1 1 | 2 2 | 23 | | 0.399815 |
| 1 1 | 4 2 | 25 | | -0.245373 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.023925 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.022728 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.022728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198750
Printed all double excitations greater than 0.022330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2740 %
Double Excitation Contribution (+/-): 0.2740 % / 0.4520 %
||T1||/||T2|| : 11.6933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.684533 |
| 3 3 | 1 1 | 53 | | 0.684533 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.032517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017042
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.462489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.462576 12.587335
Converged root to diff. -0.000087 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.853744582661648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7614 %
Double Excitation Contribution (+/-): 0.2473 % / 0.9913 %
||T1||/||T2|| : 8.9297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.859778 |
| 1 1 | 2 2 | 23 | | 0.399758 |
| 1 1 | 4 2 | 25 | | -0.245361 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.023849 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.022578 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.022578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198758
Printed all double excitations greater than 0.022258
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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= 0.567299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3462545936 9.4220667819
2 0.4710607855 12.8182160201
3 0.5650159335 15.3748656511
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.970066066678498
@@ 2 2 -459.845259874827434
@@ 2 3 -459.751304726819569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3218 %
Double Excitation Contribution : 4.6782 %
||T1||/||T2|| : 4.5139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.936838 |
| 1 2 | 2 1 | 22 | | 0.204859 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.048914 |
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.043717 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.049690 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.073162 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.056441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195266
Printed all double excitations greater than 0.043258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6617 %
Double Excitation Contribution : 4.3383 %
||T1||/||T2|| : 4.6958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.213350 |
| 1 2 | 2 1 | 22 | | 0.906836 |
| 1 2 | 3 1 | 23 | | -0.248509 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.068858 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.049321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195614
Printed all double excitations greater than 0.041657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1652 %
Double Excitation Contribution : 4.8348 %
||T1||/||T2|| : 4.4366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.259899 |
| 1 2 | 3 1 | 23 | | 0.933823 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.088336 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.057739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195105
Printed all double excitations greater than 0.043976
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= 0.565016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346256 9.422103
2 0.471062 12.818261
3 0.565017 15.374907
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 -459.751303192150147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3218 %
Double Excitation Contribution : 4.6782 %
||T1||/||T2|| : 4.5139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.936840 |
| 1 2 | 2 1 | 22 | | 0.204852 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.048914 |
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.043717 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.049690 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.073162 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.056441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195266
Printed all double excitations greater than 0.043258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6617 %
Double Excitation Contribution : 4.3383 %
||T1||/||T2|| : 4.6958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.213342 |
| 1 2 | 2 1 | 22 | | 0.906838 |
| 1 2 | 3 1 | 23 | | -0.248508 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.068858 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.049321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195614
Printed all double excitations greater than 0.041657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1652 %
Double Excitation Contribution : 4.8348 %
||T1||/||T2|| : 4.4366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.259895 |
| 1 2 | 3 1 | 23 | | 0.933824 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.088336 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.057739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195105
Printed all double excitations greater than 0.043976
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= 0.471062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346361 9.424965
2 0.471163 12.820993
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= 0.471163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346361 9.424963
2 0.471163 12.820991
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.845157896010221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3489 %
Double Excitation Contribution : 4.6511 %
||T1||/||T2|| : 4.5277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.937032 |
| 1 2 | 2 1 | 22 | | 0.204683 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.048576 |
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.043518 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.049566 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.072824 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.056079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.195294
Printed all double excitations greater than 0.043133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6814 %
Double Excitation Contribution : 4.3186 %
||T1||/||T2|| : 4.7070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.213262 |
| 1 2 | 2 1 | 22 | | 0.906962 |
| 1 2 | 3 1 | 23 | | -0.248507 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.068613 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.049222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.195634
Printed all double excitations greater than 0.041563
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.346361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346495 9.428611
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.346495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346495 9.428609
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.969825652230043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3811 %
Double Excitation Contribution : 4.6189 %
||T1||/||T2|| : 4.5443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.937244 |
| 1 2 | 2 1 | 22 | | 0.204529 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.048165 |
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.043282 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.049419 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.072426 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.055653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195327
Printed all double excitations greater than 0.042983
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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= 0.553161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3268009578 8.8927064226
2 0.4409053806 11.9976457127
3 0.5513935958 15.0041829850
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.989519702523978
@@ 2 2 -459.875415279678975
@@ 2 3 -459.764927064558378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7585 %
Double Excitation Contribution (+/-): 0.2457 % / 0.9958 %
||T1||/||T2|| : 8.9190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.915608 |
| 1 2 | 2 1 | 22 | | 0.310281 |
| 1 2 | 4 1 | 24 | | -0.213146 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.022713 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.035184 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.026489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9116 %
Double Excitation Contribution (+/-): 0.2157 % / 0.8727 %
||T1||/||T2|| : 9.5328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.316138 |
| 1 2 | 2 1 | 22 | | 0.875161 |
| 1 2 | 3 1 | 23 | | -0.315049 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7161 %
Double Excitation Contribution (+/-): 0.2450 % / 1.0389 %
||T1||/||T2|| : 8.7684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.317488 |
| 1 2 | 3 1 | 23 | | 0.931729 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.031359 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.029776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198712
Printed all double excitations greater than 0.022662
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= 0.551394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326800 8.892686
2 0.440905 11.997636
3 0.551393 15.004170
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.764927543485385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7585 %
Double Excitation Contribution (+/-): 0.2457 % / 0.9958 %
||T1||/||T2|| : 8.9190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.915612 |
| 1 2 | 2 1 | 22 | | 0.310272 |
| 1 2 | 4 1 | 24 | | -0.213146 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.022714 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.035184 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.026489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9116 %
Double Excitation Contribution (+/-): 0.2157 % / 0.8727 %
||T1||/||T2|| : 9.5329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.316127 |
| 1 2 | 2 1 | 22 | | 0.875165 |
| 1 2 | 3 1 | 23 | | -0.315048 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7161 %
Double Excitation Contribution (+/-): 0.2450 % / 1.0389 %
||T1||/||T2|| : 8.7684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.317484 |
| 1 2 | 3 1 | 23 | | 0.931730 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.031359 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.029776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198712
Printed all double excitations greater than 0.022662
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= 0.440905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326903 8.895474
2 0.440995 12.000083
Converged root to diff. -0.000090 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.875325694032142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7670 %
Double Excitation Contribution (+/-): 0.2437 % / 0.9893 %
||T1||/||T2|| : 8.9500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.915717 |
| 1 2 | 2 1 | 22 | | 0.310135 |
| 1 2 | 4 1 | 24 | | -0.213102 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.022535 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.034991 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.026301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198763
Printed all double excitations greater than 0.022208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9183 %
Double Excitation Contribution (+/-): 0.2140 % / 0.8677 %
||T1||/||T2|| : 9.5629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.316054 |
| 1 2 | 2 1 | 22 | | 0.875226 |
| 1 2 | 3 1 | 23 | | -0.315053 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020801
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.326903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327004 8.898241
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.327004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327004 8.898242
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 -459.989316270124391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7749 %
Double Excitation Contribution (+/-): 0.2419 % / 0.9832 %
||T1||/||T2|| : 8.9791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.915808 |
| 1 2 | 2 1 | 22 | | 0.310020 |
| 1 2 | 4 1 | 24 | | -0.213074 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.022361 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.034814 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.026129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022137
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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= 0.567299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3462545936 9.4220667819
2 0.4710607855 12.8182160201
3 0.5650159335 15.3748656511
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.970066066678498
@@ 3 2 -459.845259874827434
@@ 3 3 -459.751304726819569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3218 %
Double Excitation Contribution : 4.6782 %
||T1||/||T2|| : 4.5139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.936838 |
| 1 3 | 2 1 | 26 | | 0.204859 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.049690 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.056441 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.073162 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.048914 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.043717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195266
Printed all double excitations greater than 0.043258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6617 %
Double Excitation Contribution : 4.3383 %
||T1||/||T2|| : 4.6958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.213350 |
| 1 3 | 2 1 | 26 | | 0.906836 |
| 1 3 | 3 1 | 27 | | -0.248509 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.049321 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.068858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195614
Printed all double excitations greater than 0.041657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1652 %
Double Excitation Contribution : 4.8348 %
||T1||/||T2|| : 4.4366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.259899 |
| 1 3 | 3 1 | 27 | | 0.933823 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.057739 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.088336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195105
Printed all double excitations greater than 0.043976
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= 0.565016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346256 9.422103
2 0.471062 12.818261
3 0.565017 15.374907
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 -459.751303192150147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3218 %
Double Excitation Contribution : 4.6782 %
||T1||/||T2|| : 4.5139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.936840 |
| 1 3 | 2 1 | 26 | | 0.204852 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.049690 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.056441 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.073162 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.048914 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.043717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195266
Printed all double excitations greater than 0.043258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6617 %
Double Excitation Contribution : 4.3383 %
||T1||/||T2|| : 4.6958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.213342 |
| 1 3 | 2 1 | 26 | | 0.906838 |
| 1 3 | 3 1 | 27 | | -0.248508 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.049321 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.068858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195614
Printed all double excitations greater than 0.041657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1652 %
Double Excitation Contribution : 4.8348 %
||T1||/||T2|| : 4.4366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.259895 |
| 1 3 | 3 1 | 27 | | 0.933824 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.057739 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.088336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195105
Printed all double excitations greater than 0.043976
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= 0.471062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346361 9.424965
2 0.471163 12.820993
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= 0.471163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346361 9.424963
2 0.471163 12.820991
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.845157896010164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3489 %
Double Excitation Contribution : 4.6511 %
||T1||/||T2|| : 4.5277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.937032 |
| 1 3 | 2 1 | 26 | | 0.204683 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.049566 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.056079 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.072824 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.048576 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.043518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.195294
Printed all double excitations greater than 0.043133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6814 %
Double Excitation Contribution : 4.3186 %
||T1||/||T2|| : 4.7070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.213262 |
| 1 3 | 2 1 | 26 | | 0.906962 |
| 1 3 | 3 1 | 27 | | -0.248507 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.049222 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.068613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.195634
Printed all double excitations greater than 0.041563
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.346361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346495 9.428611
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.346495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346495 9.428609
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.969825652230043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3811 %
Double Excitation Contribution : 4.6189 %
||T1||/||T2|| : 4.5443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.937244 |
| 1 3 | 2 1 | 26 | | 0.204529 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.049419 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.055653 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.072426 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.048165 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.043282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195327
Printed all double excitations greater than 0.042983
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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= 0.553161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3268009578 8.8927064226
2 0.4409053806 11.9976457127
3 0.5513935958 15.0041829850
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.989519702523921
@@ 3 2 -459.875415279678975
@@ 3 3 -459.764927064558378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7585 %
Double Excitation Contribution (+/-): 0.2457 % / 0.9958 %
||T1||/||T2|| : 8.9190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.915608 |
| 1 3 | 2 1 | 26 | | 0.310281 |
| 1 3 | 4 1 | 28 | | -0.213146 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.026489 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.035184 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.022713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9116 %
Double Excitation Contribution (+/-): 0.2157 % / 0.8727 %
||T1||/||T2|| : 9.5328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.316138 |
| 1 3 | 2 1 | 26 | | 0.875161 |
| 1 3 | 3 1 | 27 | | -0.315049 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7161 %
Double Excitation Contribution (+/-): 0.2450 % / 1.0389 %
||T1||/||T2|| : 8.7684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.317488 |
| 1 3 | 3 1 | 27 | | 0.931729 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.029776 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.031359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198712
Printed all double excitations greater than 0.022662
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= 0.551394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326800 8.892686
2 0.440905 11.997636
3 0.551393 15.004170
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.764927543485385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7585 %
Double Excitation Contribution (+/-): 0.2457 % / 0.9958 %
||T1||/||T2|| : 8.9190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.915612 |
| 1 3 | 2 1 | 26 | | 0.310272 |
| 1 3 | 4 1 | 28 | | -0.213146 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.026489 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.035184 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.022714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9116 %
Double Excitation Contribution (+/-): 0.2157 % / 0.8727 %
||T1||/||T2|| : 9.5329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.316127 |
| 1 3 | 2 1 | 26 | | 0.875165 |
| 1 3 | 3 1 | 27 | | -0.315048 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7161 %
Double Excitation Contribution (+/-): 0.2450 % / 1.0389 %
||T1||/||T2|| : 8.7684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.317484 |
| 1 3 | 3 1 | 27 | | 0.931730 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.029776 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.031359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198712
Printed all double excitations greater than 0.022662
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= 0.440905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326903 8.895474
2 0.440995 12.000083
Converged root to diff. -0.000090 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.875325694032085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7670 %
Double Excitation Contribution (+/-): 0.2437 % / 0.9893 %
||T1||/||T2|| : 8.9500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.915717 |
| 1 3 | 2 1 | 26 | | 0.310135 |
| 1 3 | 4 1 | 28 | | -0.213102 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.026301 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.034991 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.022535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198763
Printed all double excitations greater than 0.022208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9183 %
Double Excitation Contribution (+/-): 0.2140 % / 0.8677 %
||T1||/||T2|| : 9.5629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.316054 |
| 1 3 | 2 1 | 26 | | 0.875226 |
| 1 3 | 3 1 | 27 | | -0.315053 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020801
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.326903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327004 8.898241
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.327004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327004 8.898242
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 -459.989316270124391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7749 %
Double Excitation Contribution (+/-): 0.2419 % / 0.9832 %
||T1||/||T2|| : 8.9791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.915808 |
| 1 3 | 2 1 | 26 | | 0.310020 |
| 1 3 | 4 1 | 28 | | -0.213074 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.026129 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.034814 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.022361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022137
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
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= 0.645104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6068606593 16.5135185618
2 0.6094308107 16.5834559384
3 0.6443244578 17.5329603767
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.709460001027253
@@ 4 2 -459.706889849650054
@@ 4 3 -459.671996202527055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4593 %
Double Excitation Contribution : 4.5407 %
||T1||/||T2|| : 4.5851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.689236 |
| 3 2 | 1 1 | 9 | | 0.689236 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.061029 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.051867 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.051867 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.061029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195407
Printed all double excitations greater than 0.042618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6675 %
Double Excitation Contribution : 4.3325 %
||T1||/||T2|| : 4.6991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.689696 |
| 3 2 | 1 1 | 9 | | -0.689696 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049432 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049432 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049432 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195620
Printed all double excitations greater than 0.041629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0157 %
Double Excitation Contribution : 3.9843 %
||T1||/||T2|| : 4.9090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.690561 |
| 3 2 | 2 1 | 10 | | -0.690561 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.040124 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.040124 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.040124 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.040124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195975
Printed all double excitations greater than 0.039921
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= 0.644324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606861 16.513537
2 0.609431 16.583471
3 0.644325 17.532977
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 -459.671995584584522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4593 %
Double Excitation Contribution : 4.5407 %
||T1||/||T2|| : 4.5851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.689236 |
| 3 2 | 1 1 | 9 | | 0.689236 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.061029 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.051867 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.051867 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.061029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195407
Printed all double excitations greater than 0.042618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6675 %
Double Excitation Contribution : 4.3325 %
||T1||/||T2|| : 4.6991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.689696 |
| 3 2 | 1 1 | 9 | | -0.689696 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049432 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049432 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049432 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195620
Printed all double excitations greater than 0.041629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0157 %
Double Excitation Contribution : 3.9843 %
||T1||/||T2|| : 4.9090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.690561 |
| 3 2 | 2 1 | 10 | | -0.690562 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.040124 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.040124 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.040124 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.040124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195975
Printed all double excitations greater than 0.039921
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= 0.609431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606904 16.514706
2 0.609467 16.584430
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 -459.706854038546624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4672 %
Double Excitation Contribution : 4.5328 %
||T1||/||T2|| : 4.5893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.689265 |
| 3 2 | 1 1 | 9 | | 0.689265 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060979 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.051801 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.051801 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195415
Printed all double excitations greater than 0.042581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6745 %
Double Excitation Contribution : 4.3255 %
||T1||/||T2|| : 4.7030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.689721 |
| 3 2 | 1 1 | 9 | | -0.689721 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049374 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049374 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049374 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195627
Printed all double excitations greater than 0.041596
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.606904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606906 16.514765
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 -459.709414177138513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4672 %
Double Excitation Contribution : 4.5328 %
||T1||/||T2|| : 4.5893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.689265 |
| 3 2 | 1 1 | 9 | | 0.689265 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060979 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.051801 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.051801 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195415
Printed all double excitations greater than 0.042581
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
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= 0.617741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5894953293 16.0409838950
2 0.6108111411 16.6210166407
3 0.6174182823 16.8008060971
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.726825331034490
@@ 4 2 -459.705509519196937
@@ 4 3 -459.698902378045830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9444 %
Double Excitation Contribution (+/-): 0.1854 % / 0.8702 %
||T1||/||T2|| : 9.6814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.699875 |
| 3 2 | 1 1 | 9 | | 0.699875 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023238 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6578 %
Double Excitation Contribution (+/-): 0.2073 % / 1.1348 %
||T1||/||T2|| : 8.5736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.700208 |
| 3 2 | 1 1 | 9 | | -0.700208 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029304 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1254 %
Double Excitation Contribution (+/-): 0.1399 % / 0.7347 %
||T1||/||T2|| : 10.6461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.697713 |
| 3 2 | 2 1 | 10 | | 0.697713 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.020301 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.020301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.018704
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= 0.617418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589495 16.040984
2 0.610811 16.621016
3 0.617418 16.800809
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 -459.698902278260732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9444 %
Double Excitation Contribution (+/-): 0.1854 % / 0.8702 %
||T1||/||T2|| : 9.6814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.699875 |
| 3 2 | 1 1 | 9 | | 0.699875 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023238 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6578 %
Double Excitation Contribution (+/-): 0.2073 % / 1.1348 %
||T1||/||T2|| : 8.5736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.700208 |
| 3 2 | 1 1 | 9 | | -0.700208 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029304 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1254 %
Double Excitation Contribution (+/-): 0.1399 % / 0.7347 %
||T1||/||T2|| : 10.6461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.697713 |
| 3 2 | 2 1 | 10 | | 0.697713 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.020301 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.020301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.018704
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= 0.610811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589496 16.040994
2 0.610811 16.621012
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 -459.705509693919623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9444 %
Double Excitation Contribution (+/-): 0.1854 % / 0.8702 %
||T1||/||T2|| : 9.6814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.699875 |
| 3 2 | 1 1 | 9 | | 0.699875 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023238 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6578 %
Double Excitation Contribution (+/-): 0.2073 % / 1.1348 %
||T1||/||T2|| : 8.5736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.700208 |
| 3 2 | 1 1 | 9 | | -0.700208 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029304 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023170
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.589496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589521 16.041681
Converged root to diff. -0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.726799728929336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9457 %
Double Excitation Contribution (+/-): 0.1852 % / 0.8691 %
||T1||/||T2|| : 9.6876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.699880 |
| 3 2 | 1 1 | 9 | | 0.699880 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023216 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198943
Printed all double excitations greater than 0.020536
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0858421337
Total MP2 energy: -460.2890196143
Total CC2 energy: -460.2895212975
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5241712 | 14.26343 | 115042.290 | 96.80 |
| ^1A1 | 2 | 0.6141036 | 16.71061 | 134780.163 | 97.91 |
| ^1A1 | 3 | 0.6452926 | 17.55930 | 141625.345 | 97.18 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4677312 | 12.72761 | 102655.127 | 99.25 |
| ^3A1 | 2 | 0.5646807 | 15.36574 | 123933.082 | 99.53 |
| ^3A1 | 3 | 0.5802145 | 15.78844 | 127342.363 | 99.38 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3511374 | 9.55494 | 77065.753 | 97.07 |
| ^1B1 | 2 | 0.4769952 | 12.97970 | 104688.339 | 97.39 |
| ^1B1 | 3 | 0.5725245 | 15.57919 | 125654.613 | 97.19 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3304529 | 8.99208 | 72526.038 | 99.17 |
| ^3B1 | 2 | 0.4447495 | 12.10225 | 97611.236 | 99.29 |
| ^3B1 | 3 | 0.5571764 | 15.16154 | 122286.078 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3511374 | 9.55494 | 77065.753 | 97.07 |
| ^1B2 | 2 | 0.4769952 | 12.97970 | 104688.339 | 97.39 |
| ^1B2 | 3 | 0.5725245 | 15.57919 | 125654.613 | 97.19 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3304529 | 8.99208 | 72526.038 | 99.17 |
| ^3B2 | 2 | 0.4447495 | 12.10225 | 97611.236 | 99.29 |
| ^3B2 | 3 | 0.5571764 | 15.16154 | 122286.078 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6141038 | 16.71061 | 134780.204 | 97.49 |
| ^1A2 | 2 | 0.6169313 | 16.78755 | 135400.766 | 97.62 |
| ^1A2 | 3 | 0.6525829 | 17.75768 | 143225.382 | 97.82 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5944349 | 16.17540 | 130463.374 | 99.35 |
| ^3A2 | 2 | 0.6186661 | 16.83476 | 135781.522 | 99.25 |
| ^3A2 | 3 | 0.6220994 | 16.92819 | 136535.034 | 99.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7653500522
2 ^1A1 -459.6754176829
3 ^1A1 -459.6442287377
1 ^3A1 -459.8217901186
2 ^3A1 -459.7248406214
3 ^3A1 -459.7093067941
1 ^1B1 -459.9383838852
2 ^1B1 -459.8125261246
3 ^1B1 -459.7169967475
1 ^3B1 -459.9590683523
2 ^3B1 -459.8447717775
3 ^3B1 -459.7323449225
1 ^1B2 -459.9383838852
2 ^1B2 -459.8125261246
3 ^1B2 -459.7169967475
1 ^3B2 -459.9590683523
2 ^3B2 -459.8447717775
3 ^3B2 -459.7323449225
1 ^1A2 -459.6754174967
2 ^1A2 -459.6725900067
3 ^1A2 -459.6369384325
1 ^3A2 -459.6950864197
2 ^3A2 -459.6708551570
3 ^3A2 -459.6674219019
Total SCF energy: -460.0858421337
Total RSTAR energy: -460.2895212975
Total CCSD energy: -460.3087389476
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5194647 | 14.13535 | 114009.321 | 95.36 |
| ^1A1 | 2 | 0.6088113 | 16.56660 | 133618.630 | 96.71 |
| ^1A1 | 3 | 0.6378665 | 17.35723 | 139995.508 | 95.39 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4634626 | 12.61146 | 101718.281 | 98.95 |
| ^3A1 | 2 | 0.5630315 | 15.32087 | 123571.125 | 99.36 |
| ^3A1 | 3 | 0.5764537 | 15.68610 | 126516.971 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3485653 | 9.48494 | 76501.233 | 96.02 |
| ^1B1 | 2 | 0.4727990 | 12.86552 | 103767.394 | 96.19 |
| ^1B1 | 3 | 0.5672989 | 15.43699 | 124507.717 | 95.84 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3283954 | 8.93609 | 72074.449 | 98.95 |
| ^3B1 | 2 | 0.4420195 | 12.02796 | 97012.057 | 99.06 |
| ^3B1 | 3 | 0.5531612 | 15.05228 | 121404.860 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3485653 | 9.48494 | 76501.233 | 96.02 |
| ^1B2 | 2 | 0.4727990 | 12.86552 | 103767.394 | 96.19 |
| ^1B2 | 3 | 0.5672989 | 15.43699 | 124507.717 | 95.84 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3283954 | 8.93609 | 72074.449 | 98.95 |
| ^3B2 | 2 | 0.4420195 | 12.02796 | 97012.057 | 99.06 |
| ^3B2 | 3 | 0.5531612 | 15.05228 | 121404.860 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6088113 | 16.56660 | 133618.641 | 96.07 |
| ^1A2 | 2 | 0.6112711 | 16.63353 | 134158.495 | 96.24 |
| ^1A2 | 3 | 0.6451041 | 17.55417 | 141583.975 | 96.37 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5910256 | 16.08262 | 129715.127 | 99.09 |
| ^3A2 | 2 | 0.6123152 | 16.66194 | 134387.647 | 98.86 |
| ^3A2 | 3 | 0.6177409 | 16.80958 | 135578.453 | 99.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7892742535
2 ^1A1 -459.6999276696
3 ^1A1 -459.6708724720
1 ^3A1 -459.8452763543
2 ^3A1 -459.7457074697
3 ^3A1 -459.7322852082
1 ^1B1 -459.9601736778
2 ^1B1 -459.8359399080
3 ^1B1 -459.7414400442
1 ^3B1 -459.9803435916
2 ^3B1 -459.8667194894
3 ^3B1 -459.7555776996
1 ^1B2 -459.9601736778
2 ^1B2 -459.8359399080
3 ^1B2 -459.7414400442
1 ^3B2 -459.9803435916
2 ^3B2 -459.8667194894
3 ^3B2 -459.7555776996
1 ^1A2 -459.6999276175
2 ^1A2 -459.6974678607
3 ^1A2 -459.6636348848
1 ^3A2 -459.7177133376
2 ^3A2 -459.6964237664
3 ^3A2 -459.6909980573
Total SCF energy: -460.0858421337
Total RSTAR energy: -460.3087389476
Total CC3 energy: -460.3163206603
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5172093 | 14.07398 | 113514.311 | 94.43 |
| ^1A1 | 2 | 0.6069074 | 16.51479 | 133200.769 | 96.20 |
| ^1A1 | 3 | 0.6362784 | 17.31401 | 139646.957 | 94.60 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4625761 | 12.58734 | 101523.713 | 98.76 |
| ^3A1 | 2 | 0.5622516 | 15.29964 | 123399.967 | 99.27 |
| ^3A1 | 3 | 0.5756748 | 15.66491 | 126346.003 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3464950 | 9.42861 | 76046.863 | 95.38 |
| ^1B1 | 2 | 0.4711628 | 12.82099 | 103408.273 | 95.68 |
| ^1B1 | 3 | 0.5650175 | 15.37491 | 124006.999 | 95.17 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3270044 | 8.89824 | 71769.167 | 98.77 |
| ^3B1 | 2 | 0.4409950 | 12.00008 | 96787.207 | 98.92 |
| ^3B1 | 3 | 0.5513931 | 15.00417 | 121016.800 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3464950 | 9.42861 | 76046.863 | 95.38 |
| ^1B2 | 2 | 0.4711628 | 12.82099 | 103408.273 | 95.68 |
| ^1B2 | 3 | 0.5650175 | 15.37491 | 124006.999 | 95.17 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3270044 | 8.89824 | 71769.167 | 98.77 |
| ^3B2 | 2 | 0.4409950 | 12.00008 | 96787.207 | 98.92 |
| ^3B2 | 3 | 0.5513931 | 15.00417 | 121016.800 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6069065 | 16.51477 | 133200.575 | 95.47 |
| ^1A2 | 2 | 0.6094666 | 16.58443 | 133762.461 | 95.67 |
| ^1A2 | 3 | 0.6443251 | 17.53298 | 141413.007 | 96.02 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5895209 | 16.04168 | 129384.888 | 98.95 |
| ^3A2 | 2 | 0.6108110 | 16.62101 | 134057.510 | 98.66 |
| ^3A2 | 3 | 0.6174184 | 16.80081 | 135507.671 | 99.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7991113990
2 ^1A1 -459.7094132961
3 ^1A1 -459.6800423015
1 ^3A1 -459.8537445827
2 ^3A1 -459.7540690366
3 ^3A1 -459.7406459093
1 ^1B1 -459.9698256522
2 ^1B1 -459.8451578960
3 ^1B1 -459.7513031922
1 ^3B1 -459.9893162701
2 ^3B1 -459.8753256940
3 ^3B1 -459.7649275435
1 ^1B2 -459.9698256522
2 ^1B2 -459.8451578960
3 ^1B2 -459.7513031922
1 ^3B2 -459.9893162701
2 ^3B2 -459.8753256940
3 ^3B2 -459.7649275435
1 ^1A2 -459.7094141771
2 ^1A2 -459.7068540385
3 ^1A2 -459.6719955846
1 ^3A2 -459.7267997289
2 ^3A2 -459.7055096939
3 ^3A2 -459.6989022783
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 795.452 219.296
Date and time (Linux) : Thu Jan 16 08:38:12 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 16 seconds
Total wall time used in DALTON: 3 minutes 39 seconds
Date and time (Linux) : Thu Jan 16 08:38:12 2020
Host name : nazare094.cluster
Reference in New Issue Copy Permalink