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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 08:50:06 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.100
*******************************************************************
*********** 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 0.03081462 Isotope 1
1 : 0.00000000 0.00000000 -1.06918538 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 81 54
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0691853845
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0308146155
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 : 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.331920 0.000000 1.000000 0.000000
IC 0.331920 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1522593.97 MHz ( 50.788268 cm-1)
@ Nuclear repulsion energy : 15.454545454545 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 26 12 12 4
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H pz 6
5 H pz 9
6 H dxx 10
7 H dyy 13
8 H dzz 15
9 Cl s 16
10 Cl s 17
11 Cl s 18
12 Cl s 19
13 Cl s 20
14 Cl pz 23
15 Cl pz 26
16 Cl pz 29
17 Cl pz 32
18 Cl dxx 33
19 Cl dyy 36
20 Cl dzz 38
21 Cl dxx 39
22 Cl dyy 42
23 Cl dzz 44
24 Cl fxxz 47
25 Cl fyyz 52
26 Cl fzzz 54
Symmetry B1 ( 2)
27 H px 4
28 H px 7
29 H dxz 12
30 Cl px 21
31 Cl px 24
32 Cl px 27
33 Cl px 30
34 Cl dxz 35
35 Cl dxz 41
36 Cl fxxx 45
37 Cl fxyy 48
38 Cl fxzz 50
Symmetry B2 ( 3)
39 H py 5
40 H py 8
41 H dyz 14
42 Cl py 22
43 Cl py 25
44 Cl py 28
45 Cl py 31
46 Cl dyz 37
47 Cl dyz 43
48 Cl fxxy 46
49 Cl fyyy 51
50 Cl fyzz 53
Symmetry A2 ( 4)
51 H dxy 11
52 Cl dxy 34
53 Cl dxy 40
54 Cl fxyz 49
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -0.54533692 -1.38610810 -4.62355896
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 254779 ( 23.1% )
HERMIT - Megabytes written: 2.920
Time used in TWOINT is 0.25 seconds
Total CPU time used in HERMIT: 0.30 seconds
Total wall time used in HERMIT: 0.11 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.885852 -10.739235 -8.078860 -2.668779 -0.611929
-0.237299 -0.222224 -0.025673 -0.006296
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 08:50:06 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 54 | 26 12 12 4
@ Number of basis functions 54 | 26 12 12 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -458.184175751 2.98D+00 -4.58D+02 5 2 2 0
Virial theorem: -V/T = 1.996257
@ MULPOP H 0.45; Cl -0.45;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -458.596834346 6.81D-01 -4.13D-01 5 2 2 0
Virial theorem: -V/T = 1.986540
@ MULPOP H -0.00; Cl 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -458.619462570 1.52D-01 -2.26D-02 5 2 2 0
Virial theorem: -V/T = 1.989046
@ MULPOP H -0.02; Cl 0.02;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -458.621676896 3.20D-02 -2.21D-03 5 2 2 0
Virial theorem: -V/T = 1.988732
@ MULPOP H -0.01; Cl 0.01;
-----------------------------------------------------------------------------
@ 5 -458.621813171 5.65D-03 -1.36D-04 5 2 2 0
Virial theorem: -V/T = 1.988733
@ MULPOP H 0.00; Cl -0.00;
-----------------------------------------------------------------------------
@ 6 -458.621818353 1.20D-03 -5.18D-06 5 2 2 0
Virial theorem: -V/T = 1.988732
@ MULPOP H 0.00; Cl -0.00;
-----------------------------------------------------------------------------
@ 7 -458.621818567 2.13D-04 -2.14D-07 5 2 2 0
Virial theorem: -V/T = 1.988733
@ MULPOP H 0.00; Cl -0.00;
-----------------------------------------------------------------------------
@ 8 -458.621818572 4.34D-05 -5.24D-09 5 2 2 0
Virial theorem: -V/T = 1.988732
@ MULPOP H 0.00; Cl -0.00;
-----------------------------------------------------------------------------
@ 9 -458.621818573 2.82D-06 -1.78D-10 5 2 2 0
Virial theorem: -V/T = 1.988732
@ MULPOP H 0.00; Cl -0.00;
-----------------------------------------------------------------------------
@ 10 -458.621818573 3.53D-07 -6.82D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -458.621818572550 3.53D-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 -104.81241326 -10.62681612 -8.12561444 -1.32793308 -0.71349199
0.14598910 0.32477320 0.45593110 0.64435793 0.69186159
1.10584350 1.49791093 1.56667517 1.98306992 2.19944981
2.36110403 2.83854377 3.55117851 3.86063215 4.30976032
4.39229511 4.50489129 5.94696813 8.81711581 12.37978787
2 B1 -8.06159653 -0.50049376 0.41782424 0.60617428 1.27438892
1.71221352 2.09286999 2.39215630 2.92661689 4.12768282
4.35939022 6.10624818
3 B2 -8.06159653 -0.50049376 0.41782424 0.60617428 1.27438892
1.71221352 2.09286999 2.39215630 2.92661689 4.12768282
4.35939022 6.10624818
4 A2 0.64435793 2.19944981 2.36110403 4.30976032
E(LUMO) : 0.14598910 au (symmetry 1)
- E(HOMO) : -0.50049376 au (symmetry 3)
------------------------------------------
gap : 0.64648285 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.114 0.029
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -458.621818572550
@ Nuclear repulsion: 15.454545454545
@ Electronic energy: -474.076364027096
@ Final gradient norm: 0.000000353007
Date and time (Linux) : Thu Jan 16 08:50:06 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 0.0002 -0.0966 -0.1871 1.3299 0.9430 0.1273 0.4352
2 H :s -0.0003 0.0230 0.0554 -0.5942 -0.2721 -0.9661 2.1041
3 H :s -0.0000 0.0384 0.0769 -0.5370 -0.4310 -4.5174 1.5884
4 H :pz -0.0000 -0.0158 -0.0280 0.0873 0.0689 0.0707 0.0332
5 H :pz -0.0001 -0.0109 -0.0166 0.0168 0.0169 -0.3255 -0.0006
6 H :dxx 0.0000 0.0014 0.0027 -0.0154 -0.0174 -0.0338 -0.0469
7 H :dyy 0.0000 0.0014 0.0027 -0.0154 -0.0174 -0.0338 -0.0469
8 H :dzz -0.0000 -0.0041 -0.0065 0.0135 0.0101 -0.0169 -0.0560
9 Cl :s 1.0000 0.0020 0.0014 -0.0007 -0.0005 0.0040 -0.0202
10 Cl :s -0.0000 -0.9871 0.0406 -0.0200 -0.0092 0.0688 -0.1381
11 Cl :s -0.0008 0.0160 0.0051 0.9119 -0.3902 0.4516 -0.3748
12 Cl :s -0.0000 0.0236 0.0534 -0.1560 -0.1562 -0.6226 -0.0948
13 Cl :s 0.0001 -0.0093 -0.0241 -0.0645 -0.0359 6.5715 -2.7072
14 Cl :pz -0.0002 0.0206 0.9859 0.1240 0.1422 0.0716 -0.1361
15 Cl :pz -0.0001 -0.0280 -0.0272 -0.1434 -0.5266 0.1684 -0.7728
16 Cl :pz 0.0001 -0.0028 -0.0153 -0.0203 -0.0874 -0.1327 0.3214
17 Cl :pz 0.0000 0.0102 0.0093 0.0165 -0.0073 -1.3363 2.4444
18 Cl :dxx 0.0002 0.0006 0.0023 -0.0161 -0.0252 -0.0801 -0.0530
19 Cl :dyy 0.0002 0.0006 0.0023 -0.0161 -0.0252 -0.0801 -0.0530
20 Cl :dzz 0.0002 0.0019 0.0054 0.0191 0.0254 -0.0807 0.0453
21 Cl :dxx 0.0001 0.0022 0.0075 -0.0243 -0.0474 -0.5333 -0.0370
22 Cl :dyy 0.0001 0.0022 0.0075 -0.0243 -0.0474 -0.5333 -0.0370
23 Cl :dzz 0.0001 0.0020 0.0066 0.0137 0.0073 -0.3854 -0.0765
24 Cl :fxxz -0.0000 0.0012 0.0008 -0.0089 -0.0130 -0.0498 0.0579
25 Cl :fyyz -0.0000 0.0012 0.0008 -0.0089 -0.0130 -0.0498 0.0579
26 Cl :fzzz -0.0000 0.0017 0.0014 -0.0177 -0.0241 -0.0534 0.0678
Orbital 8 9 10 11 12 13 14
1 H :s -0.1245 0.0000 -0.4042 -1.3804 -2.5647 -0.9403 -1.5647
2 H :s -2.6250 -0.0000 -2.2290 6.2294 2.0711 2.2578 2.2084
3 H :s -3.0171 -0.0000 -5.3204 1.2751 3.0062 -2.0016 -2.8272
4 H :pz -0.0871 0.0000 0.2011 -0.2883 0.1472 0.0695 0.4259
5 H :pz -0.4840 -0.0000 -0.8170 -2.1932 1.9418 1.2569 -0.3860
6 H :dxx 0.0445 0.0141 -0.1033 -0.0181 -0.2171 -0.1028 -0.2441
7 H :dyy 0.0445 -0.0141 -0.1033 -0.0181 -0.2171 -0.1028 -0.2441
8 H :dzz -0.0118 -0.0000 -0.0185 -0.3079 -0.1616 -0.0846 -0.1209
9 Cl :s 0.0196 0.0000 0.0196 -0.0286 -0.0989 0.0128 0.0530
10 Cl :s 0.2371 0.0000 0.1845 -0.1896 -0.8967 0.3776 0.4943
11 Cl :s 0.3446 0.0000 0.0469 -0.4681 -2.4980 1.7024 1.5601
12 Cl :s -1.0276 -0.0000 -1.8923 1.0877 1.4134 -3.2125 -2.6806
13 Cl :s 9.6024 -0.0000 14.0635 -3.8014 -7.2608 10.1145 10.2095
14 Cl :pz -1.2201 -0.0000 0.4883 1.2608 -1.8032 -2.0505 3.6500
15 Cl :pz -4.5227 -0.0000 1.9713 4.7610 -6.1133 -6.4320 11.8358
16 Cl :pz 1.5137 0.0000 -0.7564 -1.7993 2.6707 3.3162 -5.3417
17 Cl :pz 0.9456 0.0000 -3.3640 0.0170 3.0729 1.9102 -6.0657
18 Cl :dxx -0.1707 -0.0903 -0.2449 0.0788 0.4104 -0.4643 -0.0659
19 Cl :dyy -0.1707 0.0903 -0.2449 0.0788 0.4104 -0.4643 -0.0659
20 Cl :dzz -0.2801 -0.0000 -0.1705 -0.1411 0.0220 -0.5613 -0.7265
21 Cl :dxx -0.9148 -0.4475 -1.5973 0.4476 1.1558 -2.3484 -2.0123
22 Cl :dyy -0.9148 0.4475 -1.5973 0.4476 1.1558 -2.3484 -2.0123
23 Cl :dzz -1.0866 -0.0000 -0.8518 -1.1313 2.5186 -1.7320 -1.4644
24 Cl :fxxz 0.1407 0.0158 -0.1870 -0.1006 0.1566 0.3563 -0.7486
25 Cl :fyyz 0.1407 -0.0158 -0.1870 -0.1006 0.1566 0.3563 -0.7486
26 Cl :fzzz 0.1597 0.0000 -0.2095 0.0457 0.2031 0.4017 -0.7330
Orbital 15
6 H :dxx -0.0645
7 H :dyy 0.0645
18 Cl :dxx -0.5879
19 Cl :dyy 0.5879
21 Cl :dxx 0.4463
22 Cl :dyy -0.4463
24 Cl :fxxz -0.0113
25 Cl :fyyz 0.0113
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0037 -0.0287 -0.0656 -0.0595 -0.2681 0.0601 0.0540
2 H :px -0.0031 -0.0413 -0.3047 -0.4111 -5.0099 -0.5594 0.5815
3 H :dxz -0.0025 -0.0103 -0.0563 -0.0835 -0.3690 0.0767 0.2980
4 Cl :px -1.0057 0.0216 -1.1192 0.3613 2.0122 4.0923 -0.8071
5 Cl :px -0.0211 -0.9301 -4.4550 1.3459 7.1237 13.0124 -2.6265
6 Cl :px 0.0110 -0.0132 1.6610 -0.3840 -1.8421 -6.2891 0.9133
7 Cl :px 0.0103 -0.0164 3.1989 -0.6090 -2.0396 -5.6319 1.0251
8 Cl :dxz -0.0001 0.0100 -0.0202 0.1240 -0.3524 0.2027 1.3345
9 Cl :dxz -0.0021 0.0027 -0.0722 0.6686 -2.6456 -0.4528 -0.6548
10 Cl :fxxx 0.0020 0.0000 0.1863 -0.0370 -0.0833 -0.6957 0.1427
11 Cl :fxyy 0.0020 0.0000 0.1863 -0.0370 -0.0833 -0.6957 0.1427
12 Cl :fxzz 0.0024 -0.0010 0.2145 -0.0278 0.1557 -0.7701 0.0343
Orbital 8 9 10 11 12
1 H :px -0.0000 -0.4892 0.0391 -0.5927 3.4931
2 H :px -0.0000 -4.1246 -1.4914 0.9552 3.0654
3 H :dxz -0.0000 -0.4121 -1.5694 0.6229 2.1002
4 Cl :px 0.0000 2.3271 -0.8086 -3.1350 -1.3653
5 Cl :px 0.0000 7.8040 -3.7340 -12.5404 -5.4243
6 Cl :px -0.0000 -2.4362 2.2169 3.6942 -1.2238
7 Cl :px -0.0000 -2.5480 1.7323 4.9189 1.7521
8 Cl :dxz -0.0000 -0.2329 -0.4124 -0.1966 2.6887
9 Cl :dxz -0.0000 -2.2591 -0.3359 0.3078 1.2081
10 Cl :fxxx -0.2041 -0.3725 0.5021 0.9494 0.3096
11 Cl :fxyy 0.6124 -0.3725 0.5021 0.9494 0.3096
12 Cl :fxzz -0.0000 0.8811 0.2027 1.1891 -0.7397
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0037 -0.0287 -0.0656 -0.0595 -0.2681 0.0601 0.0540
2 H :py -0.0031 -0.0413 -0.3047 -0.4111 -5.0099 -0.5594 0.5815
3 H :dyz -0.0025 -0.0103 -0.0563 -0.0835 -0.3690 0.0767 0.2980
4 Cl :py -1.0057 0.0216 -1.1192 0.3613 2.0122 4.0923 -0.8071
5 Cl :py -0.0211 -0.9301 -4.4550 1.3459 7.1237 13.0124 -2.6265
6 Cl :py 0.0110 -0.0132 1.6610 -0.3840 -1.8421 -6.2891 0.9133
7 Cl :py 0.0103 -0.0164 3.1989 -0.6090 -2.0396 -5.6319 1.0251
8 Cl :dyz -0.0001 0.0100 -0.0202 0.1240 -0.3524 0.2027 1.3345
9 Cl :dyz -0.0021 0.0027 -0.0722 0.6686 -2.6456 -0.4528 -0.6548
10 Cl :fxxy 0.0020 0.0000 0.1863 -0.0370 -0.0833 -0.6957 0.1427
11 Cl :fyyy 0.0020 0.0000 0.1863 -0.0370 -0.0833 -0.6957 0.1427
12 Cl :fyzz 0.0024 -0.0010 0.2145 -0.0278 0.1557 -0.7701 0.0343
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.4892 0.0391 -0.5927 3.4931
2 H :py -0.0000 -4.1246 -1.4914 0.9552 3.0654
3 H :dyz 0.0000 -0.4121 -1.5694 0.6229 2.1002
4 Cl :py 0.0000 2.3271 -0.8086 -3.1350 -1.3653
5 Cl :py 0.0000 7.8040 -3.7340 -12.5404 -5.4243
6 Cl :py -0.0000 -2.4362 2.2169 3.6942 -1.2238
7 Cl :py -0.0000 -2.5480 1.7323 4.9189 1.7521
8 Cl :dyz 0.0000 -0.2329 -0.4124 -0.1966 2.6887
9 Cl :dyz -0.0000 -2.2591 -0.3359 0.3078 1.2081
10 Cl :fxxy 0.6124 -0.3725 0.5021 0.9494 0.3096
11 Cl :fyyy -0.2041 -0.3725 0.5021 0.9494 0.3096
12 Cl :fyzz -0.0000 0.8811 0.2027 1.1891 -0.7397
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy -0.0282 -0.1290 0.0863 1.7717
2 Cl :dxy 0.1806 -1.1758 0.0326 -0.8369
3 Cl :dxy 0.8949 0.8925 -0.0493 -0.2408
4 Cl :fxyz -0.0316 -0.0226 1.0507 1.0515
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 08:50:06 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster MP2 energy : -458.8739110383568800
Iter. 1: Coupled cluster CC2 energy : -458.8739004452623362
Iter. 2: Coupled cluster CC2 energy : -458.8746817252390997
Iter. 3: Coupled cluster CC2 energy : -458.8747029030230919
Iter. 4: Coupled cluster CC2 energy : -458.8746787817589734
Iter. 5: Coupled cluster CC2 energy : -458.8746807643212833
Iter. 6: Coupled cluster CC2 energy : -458.8746809735565080
Iter. 7: Coupled cluster CC2 energy : -458.8746809397737820
Iter. 8: Coupled cluster CC2 energy : -458.8746809331903478
CC2 energy converged to within 0.10D-07 is -458.874680933190
Final 2-norm of the CC vector function: 3.14796583D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.6218185726
Total MP2 energy: -458.8739110384
Total CC2 energy: -458.8746809332
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 22660
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.116
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5810268127 15.8105438369
2 0.6199043876 16.8684564653
3 0.6639824872 18.0678825671
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.293654120481563
@@ 1 2 -458.254776545558229
@@ 1 3 -458.210698446020672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0015 %
Double Excitation Contribution : 3.9985 %
||T1||/||T2|| : 4.9000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.966500 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.063583 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.061649 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.050322 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.061649 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.050322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195961
Printed all double excitations greater than 0.039992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0081 %
Double Excitation Contribution : 1.9919 %
||T1||/||T2|| : 7.0144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.694290 |
| 3 3 | 1 2 | 136 | | 0.694290 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.042184 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.042184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197998
Printed all double excitations greater than 0.028227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2413 %
Double Excitation Contribution : 2.7587 %
||T1||/||T2|| : 5.9371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | -0.639602 |
| 2 2 | 1 2 | 116 | | 0.497662 |
| 3 3 | 1 2 | 136 | | 0.497662 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | 0.047609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.197222
Printed all double excitations greater than 0.033219
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.116
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5587602442 15.2046396866
2 0.5763502494 15.6832880752
3 0.6001584245 16.3311414757
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.315920688975268
@@ 1 2 -458.298330683817994
@@ 1 3 -458.274522508696634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2495 %
Double Excitation Contribution (+/-): 0.2147 % / 0.5358 %
||T1||/||T2|| : 11.5000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.740903 |
| 2 2 | 1 2 | 116 | | -0.443030 |
| 3 3 | 1 2 | 136 | | -0.443030 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.021428 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | 0.017390 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.021704 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.019112 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | 0.017390 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.021704 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.019112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2211 %
Double Excitation Contribution (+/-): 0.2165 % / 0.5624 %
||T1||/||T2|| : 11.2865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.543064 |
| 1 1 | 2 5 | 86 | | 0.280282 |
| 2 2 | 1 2 | 116 | | 0.461056 |
| 2 2 | 2 2 | 117 | | 0.267040 |
| 3 3 | 1 2 | 136 | | 0.461056 |
| 3 3 | 2 2 | 137 | | 0.267040 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.018465 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.018465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199220
Printed all double excitations greater than 0.017651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3842 %
Double Excitation Contribution (+/-): 0.1514 % / 0.4644 %
||T1||/||T2|| : 12.7039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.687639 |
| 3 3 | 1 2 | 136 | | -0.687639 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | 0.030597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015695
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 74
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3948624658 10.7447542673
2 0.5147589662 14.0073040053
3 0.6260514072 17.0357253757
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.479818467377584
@@ 2 2 -458.359921966970546
@@ 2 3 -458.248629526019329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3127 %
Double Excitation Contribution : 2.6873 %
||T1||/||T2|| : 6.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.973944 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.076943 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.057622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197294
Printed all double excitations greater than 0.032786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7028 %
Double Excitation Contribution : 2.2972 %
||T1||/||T2|| : 6.5216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.933599 |
| 1 2 | 3 2 | 74 | | -0.226464 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.049274 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.046864 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.037229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.197689
Printed all double excitations greater than 0.030313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4226 %
Double Excitation Contribution : 2.5774 %
||T1||/||T2|| : 6.1481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.267284 |
| 1 2 | 3 2 | 74 | | 0.922668 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.053548 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.035530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197406
Printed all double excitations greater than 0.032108
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 74
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3825356043 10.4093233031
2 0.4747799946 12.9194208494
3 0.6047813344 16.4569372531
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.492145328872596
@@ 2 2 -458.399900938547660
@@ 2 3 -458.269899598799896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2145 %
Double Excitation Contribution (+/-): 0.2146 % / 0.5709 %
||T1||/||T2|| : 11.2389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.968532 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.029613 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.021227 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.028043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.199213
Printed all double excitations greater than 0.017725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4380 %
Double Excitation Contribution (+/-): 0.1345 % / 0.4275 %
||T1||/||T2|| : 13.3019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.879638 |
| 1 2 | 3 2 | 74 | | -0.349611 |
| 1 2 | 5 2 | 76 | | 0.216670 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.021112 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.015866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199437
Printed all double excitations greater than 0.014993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2711 %
Double Excitation Contribution (+/-): 0.1852 % / 0.5437 %
||T1||/||T2|| : 11.6705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.411709 |
| 1 2 | 3 2 | 74 | | 0.871915 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.018420 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.017352 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.018039 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.017382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.199270
Printed all double excitations greater than 0.017075
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3948624658 10.7447542673
2 0.5147589662 14.0073040053
3 0.6260514072 17.0357253757
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.479818467377584
@@ 3 2 -458.359921966970489
@@ 3 3 -458.248629526019272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3127 %
Double Excitation Contribution : 2.6873 %
||T1||/||T2|| : 6.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.973944 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.057622 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.076943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197294
Printed all double excitations greater than 0.032786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7028 %
Double Excitation Contribution : 2.2972 %
||T1||/||T2|| : 6.5216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.933599 |
| 1 3 | 3 2 | 82 | | -0.226464 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.037229 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.046864 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.049274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.197689
Printed all double excitations greater than 0.030313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4226 %
Double Excitation Contribution : 2.5774 %
||T1||/||T2|| : 6.1481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.267284 |
| 1 3 | 3 2 | 82 | | 0.922668 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.035530 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.053548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197406
Printed all double excitations greater than 0.032108
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3825356043 10.4093233031
2 0.4747799946 12.9194208494
3 0.6047813344 16.4569372531
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.492145328872596
@@ 3 2 -458.399900938547660
@@ 3 3 -458.269899598799896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2145 %
Double Excitation Contribution (+/-): 0.2146 % / 0.5709 %
||T1||/||T2|| : 11.2389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.968532 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.028043 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.029613 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.021227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.199213
Printed all double excitations greater than 0.017725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4380 %
Double Excitation Contribution (+/-): 0.1345 % / 0.4275 %
||T1||/||T2|| : 13.3019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.879638 |
| 1 3 | 3 2 | 82 | | -0.349611 |
| 1 3 | 5 2 | 84 | | 0.216670 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.015866 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.021112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199437
Printed all double excitations greater than 0.014993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2711 %
Double Excitation Contribution (+/-): 0.1852 % / 0.5437 %
||T1||/||T2|| : 11.6705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.411709 |
| 1 3 | 3 2 | 82 | | 0.871915 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.018039 |
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.017382 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.017352 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.018420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.199270
Printed all double excitations greater than 0.017075
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6199044100 16.8684570741
2 0.6223923870 16.9361583724
3 0.6921565388 18.8345375111
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.254776523186763
@@ 4 2 -458.252288546175691
@@ 4 3 -458.182524394375946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5884 %
Double Excitation Contribution : 2.4116 %
||T1||/||T2|| : 6.3613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.692795 |
| 3 2 | 1 2 | 31 | | 0.692810 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044793 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.039393 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.044792 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.039393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197574
Printed all double excitations greater than 0.031058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7184 %
Double Excitation Contribution : 2.2816 %
||T1||/||T2|| : 6.5443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.688967 |
| 3 2 | 1 2 | 31 | | 0.688974 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.036557 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.036557 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.036556 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.036556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197705
Printed all double excitations greater than 0.030210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9367 %
Double Excitation Contribution : 2.0633 %
||T1||/||T2|| : 6.8896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.690580 |
| 3 2 | 2 2 | 32 | | -0.690581 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009047 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009048 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.010086 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.010086 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.008559 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.008466 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.025199 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.010395 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.006933 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.025200 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.006933 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.009601 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.013784 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | -0.021483 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.005975 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.015293 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.021483 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.015292 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.025198 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.021485 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.006933 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.015292 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.008559 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.009600 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.008466 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.013784 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | 0.025199 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | -0.021484 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.010395 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.005975 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.006933 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.015292 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.008260 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.009755 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | 0.011616 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.006664 |
| 1 1 3 2 | 4 5 2 1 | 83 55 | 5483 | 0.006115 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | 5499 | 0.007464 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | 5697 | -0.007464 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | -0.008260 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.008260 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.009756 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.009756 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | -0.008260 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.009756 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | 0.011617 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.006664 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | 8282 | -0.007464 |
| 1 1 3 2 | 4 12 2 2 | 83 83 | 8283 | 0.006115 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | 0.011617 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | -0.011617 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.006664 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.006664 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | 8975 | 0.007464 |
| 1 1 3 2 | 17 20 1 2 | 75 91 | 9075 | 0.006115 |
| 1 1 3 2 | 18 20 2 2 | 97 91 | 9097 | -0.006115 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.013890 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.013889 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.008463 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | -0.005837 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.012693 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.011717 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.009010 |
| 4 1 1 1 | 1 1 3 5 | 9 85 | 15049 | 0.006817 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.010044 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.013224 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.008773 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.009544 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.010790 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.008312 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | -0.013222 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.006899 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.008773 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.018012 |
| 3 1 2 1 | 6 21 2 4 | 36 84 | 15016 | 0.006855 |
| 3 1 2 1 | 7 21 2 4 | 37 84 | 15017 | 0.006060 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.009958 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | 0.007442 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.012693 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.007863 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.013888 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.013221 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.008773 |
| 2 1 3 1 | 6 11 2 4 | 56 74 | 14436 | 0.005862 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.009544 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.014234 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.011370 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.012693 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.006502 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.007058 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | -0.008845 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.008929 |
| 2 1 3 1 | 2 21 1 4 | 42 84 | 15022 | -0.006825 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.012693 |
| 2 1 3 1 | 7 5 2 5 | 57 89 | 15337 | -0.006442 |
| 4 2 1 2 | 4 8 4 2 | 16 123 | 17336 | -0.005863 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.009545 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.010790 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.013889 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.008463 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.009544 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.008311 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.013223 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.006899 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.008773 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | 0.005837 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.012693 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.007057 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | 0.008845 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.008929 |
| 4 3 1 3 | 2 8 1 1 | 2 133 | 17922 | 0.006825 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.012693 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.010044 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.014233 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.011370 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.012693 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.006502 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.018012 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.009958 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | -0.007442 |
| 3 3 2 3 | 7 3 2 2 | 37 138 | 18257 | 0.006442 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.011718 |
| 2 3 3 3 | 6 7 2 1 | 56 132 | 17916 | -0.006854 |
| 2 3 3 3 | 7 7 2 1 | 57 132 | 17917 | -0.006060 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.009009 |
| 2 3 3 3 | 9 8 1 1 | 49 133 | 17969 | -0.006817 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.012693 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.007863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197926
Printed all double excitations greater than 0.005746
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6001590624 16.3311588342
2 0.6242132580 16.9857067922
3 0.6580226942 17.9057083512
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.274521870784383
@@ 4 2 -458.250467675198479
@@ 4 3 -458.216658238973992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3842 %
Double Excitation Contribution (+/-): 0.1514 % / 0.4644 %
||T1||/||T2|| : 12.7042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.687636 |
| 3 2 | 1 2 | 31 | | 0.687640 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.016632 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.016632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2802 %
Double Excitation Contribution (+/-): 0.1575 % / 0.5623 %
||T1||/||T2|| : 11.7441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.695825 |
| 3 2 | 1 2 | 31 | | 0.695828 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.021255 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.016968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5405 %
Double Excitation Contribution (+/-): 0.1026 % / 0.3568 %
||T1||/||T2|| : 14.7183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.685307 |
| 3 2 | 2 2 | 32 | | 0.685272 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.004578 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.004578 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005043 |
| 3 2 1 1 | 5 2 5 4 | 45 32 | (-) 3145 | -0.002767 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005043 |
| 3 2 1 1 | 2 5 4 5 | 32 45 | (-) 4432 | 0.002768 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.004690 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | (-) 3174 | -0.003450 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | 0.006184 |
| 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | -0.003137 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.004186 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.011489 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.003266 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.002921 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | -0.004486 |
| 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | -0.003311 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003654 |
| 1 2 3 1 | 4 2 2 5 | 83 42 | (-) 4183 | -0.002741 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.003792 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.008750 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.006708 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.004186 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.011489 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.003793 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.008751 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.003266 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.006708 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.004690 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.002920 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | (-) 8132 | 0.003450 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | 0.006184 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | -0.004487 |
| 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | 0.003137 |
| 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | 0.003311 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003655 |
| 3 1 1 2 | 2 20 5 2 | 42 91 | (-) 9042 | 0.002741 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | 0.002849 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | -0.002850 |
| 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.004729 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003551 |
| 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004615 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003550 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | 0.004429 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | -0.002850 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.005095 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | 0.002850 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | 0.005677 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | 0.004428 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.006269 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.005095 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | -0.005613 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.003151 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.003664 |
| 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | -0.003049 |
| 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004615 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | 0.005027 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | -0.005613 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | 0.003426 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.003151 |
| 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.003423 |
| 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | -0.004034 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.003665 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003529 |
| 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.004730 |
| 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | -0.003049 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | 0.005298 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.006792 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.004137 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | -0.002793 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.004900 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.006235 |
| 4 1 1 1 | 1 15 5 4 | 17 78 | (+) 14637 | -0.002756 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | 0.005373 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | (-) 15046 | 0.003681 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.003900 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.004885 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.003365 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.004013 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | 0.004649 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.003658 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.006436 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | 0.003448 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | (+) 14586 | 0.002844 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (+) 14590 | -0.003021 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.004307 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.007015 |
| 3 1 2 1 | 6 21 2 4 | 36 84 | (-) 15016 | 0.003227 |
| 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | 0.003064 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.004897 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | 0.003658 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | 0.003810 |
| 2 1 3 1 | 6 11 2 4 | 56 74 | (+) 14436 | -0.003137 |
| 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | 0.003530 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.004790 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.004659 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.004600 |
| 2 1 3 1 | 10 12 1 4 | 50 75 | (+) 14490 | 0.003153 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.008071 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | 0.003886 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.004193 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | -0.003042 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | 0.003314 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003399 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.004140 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | 0.004237 |
| 2 1 3 1 | 2 21 1 4 | 42 84 | (-) 15022 | -0.003315 |
| 2 1 3 1 | 7 5 2 5 | 57 89 | (-) 15337 | -0.002910 |
| 4 2 1 2 | 4 8 4 2 | 16 123 | (+) 17336 | -0.003136 |
| 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | 0.003527 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.004885 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.003365 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | -0.005298 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | -0.006792 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.004137 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.004790 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.004601 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.004013 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | 0.004649 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.003659 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.006437 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | 0.003448 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | (+) 17486 | 0.002844 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (+) 17490 | 0.003021 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.004308 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.004659 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | -0.002793 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.006235 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | -0.003042 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | 0.003314 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003399 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.004140 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | 0.004237 |
| 4 3 1 3 | 2 8 1 1 | 2 133 | (-) 17922 | -0.003316 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (+) 18237 | 0.002757 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.003901 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.008072 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | 0.003886 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.004193 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.004900 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.007015 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (+) 17946 | -0.003153 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.004898 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | 0.003658 |
| 3 3 2 3 | 7 3 2 2 | 37 138 | (-) 18257 | -0.002911 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | 0.005373 |
| 2 3 3 3 | 6 7 2 1 | 56 132 | (-) 17916 | 0.003227 |
| 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | 0.003064 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | (-) 17966 | 0.003681 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | 0.003811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199540
Printed all double excitations greater than 0.002711
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -458.8746809331903478
Iter. 1: Coupled cluster CCSD energy : -458.8881534256851751
Iter. 2: Coupled cluster CCSD energy : -458.8921200042314013
Iter. 3: Coupled cluster CCSD energy : -458.8920181882324982
Iter. 4: Coupled cluster CCSD energy : -458.8920117626269644
Iter. 5: Coupled cluster CCSD energy : -458.8920131771245110
Iter. 6: Coupled cluster CCSD energy : -458.8920130745977417
Iter. 7: Coupled cluster CCSD energy : -458.8920132997667451
Iter. 8: Coupled cluster CCSD energy : -458.8920132794932556
Iter. 9: Coupled cluster CCSD energy : -458.8920132788490491
CCSD energy converged to within 0.10D-07 is -458.892013278849
Final 2-norm of the CC vector function: 2.16238911D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.6218185726
Total RSTAR energy: -458.8746809332
Total CCSD energy: -458.8920132788
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 22660
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5736806076 15.6106434271
2 0.6151503940 16.7390937184
3 0.6569533144 17.8766090449
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.318332671251824
@@ 1 2 -458.276862884835111
@@ 1 3 -458.235059964494610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1259 %
Double Excitation Contribution : 5.8741 %
||T1||/||T2|| : 4.0030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.955818 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.075162 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.061941 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.063806 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.061941 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.063806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.194037
Printed all double excitations greater than 0.048473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9743 %
Double Excitation Contribution : 3.0257 %
||T1||/||T2|| : 5.6612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.690695 |
| 3 3 | 1 2 | 136 | | 0.690695 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.052211 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.052211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196951
Printed all double excitations greater than 0.034789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5075 %
Double Excitation Contribution : 4.4925 %
||T1||/||T2|| : 4.6108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | -0.656057 |
| 2 2 | 1 2 | 116 | | 0.475218 |
| 3 3 | 1 2 | 136 | | 0.475218 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.043431 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | 0.049497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.195456
Printed all double excitations greater than 0.042391
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5546421320 15.0925801516
2 0.5722706283 15.5722759392
3 0.5971396100 16.2489953548
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.337371146894441
@@ 1 2 -458.319742650533783
@@ 1 3 -458.294873668844559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8390 %
Double Excitation Contribution (+/-): 0.2382 % / 0.9229 %
||T1||/||T2|| : 9.2266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.811352 |
| 1 1 | 3 5 | 87 | | -0.201917 |
| 2 2 | 1 2 | 116 | | -0.371515 |
| 3 3 | 1 2 | 136 | | -0.371515 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.027548 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.025217 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.027215 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.025217 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.027215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0511 %
Double Excitation Contribution (+/-): 0.2227 % / 0.7262 %
||T1||/||T2|| : 10.2170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.425913 |
| 1 1 | 2 5 | 86 | | 0.288618 |
| 2 2 | 1 2 | 116 | | 0.520727 |
| 2 2 | 2 2 | 117 | | 0.265916 |
| 3 3 | 1 2 | 136 | | 0.520727 |
| 3 3 | 2 2 | 137 | | 0.265916 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.021651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199049
Printed all double excitations greater than 0.019482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1603 %
Double Excitation Contribution (+/-): 0.1443 % / 0.6954 %
||T1||/||T2|| : 10.8670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.686084 |
| 3 3 | 1 2 | 136 | | -0.686084 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | 0.036855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018327
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3930920526 10.6965788718
2 0.5105540818 13.8928832793
3 0.6206143580 16.8877757419
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.498921226298023
@@ 2 2 -458.381459197067443
@@ 2 3 -458.271398920844547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5108 %
Double Excitation Contribution : 3.4892 %
||T1||/||T2|| : 5.2593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.968882 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.086278 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.059845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196480
Printed all double excitations greater than 0.037359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5974 %
Double Excitation Contribution : 3.4026 %
||T1||/||T2|| : 5.3282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.926501 |
| 1 2 | 3 2 | 74 | | -0.226169 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.058826 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.057040 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.039839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.196568
Printed all double excitations greater than 0.036892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0951 %
Double Excitation Contribution : 3.9049 %
||T1||/||T2|| : 4.9607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.267322 |
| 1 2 | 3 2 | 74 | | 0.914009 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.066410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.196056
Printed all double excitations greater than 0.039522
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3809417178 10.3659514435
2 0.4719441467 12.8422535028
3 0.6006268450 16.3438878448
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.511071561093274
@@ 2 2 -458.420069132102697
@@ 2 3 -458.291386433897173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0416 %
Double Excitation Contribution (+/-): 0.2037 % / 0.7548 %
||T1||/||T2|| : 10.1655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.966380 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.033209 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.020707 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.030272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2318 %
Double Excitation Contribution (+/-): 0.1329 % / 0.6353 %
||T1||/||T2|| : 11.3658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.877756 |
| 1 2 | 3 2 | 74 | | -0.348810 |
| 1 2 | 5 2 | 76 | | 0.219398 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.025361 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.017642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.199230
Printed all double excitations greater than 0.017529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9942 %
Double Excitation Contribution (+/-): 0.1841 % / 0.8217 %
||T1||/||T2|| : 9.9210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.410538 |
| 1 2 | 3 2 | 74 | | 0.870474 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.022418 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.020833 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.022406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.198992
Printed all double excitations greater than 0.020058
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3930920526 10.6965788718
2 0.5105540818 13.8928832793
3 0.6206143580 16.8877757419
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.498921226298023
@@ 3 2 -458.381459197067500
@@ 3 3 -458.271398920844547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5108 %
Double Excitation Contribution : 3.4892 %
||T1||/||T2|| : 5.2593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.968882 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.059845 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.086278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196480
Printed all double excitations greater than 0.037359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5974 %
Double Excitation Contribution : 3.4026 %
||T1||/||T2|| : 5.3282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.926501 |
| 1 3 | 3 2 | 82 | | -0.226169 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.039839 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.057040 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.058826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.196568
Printed all double excitations greater than 0.036892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0951 %
Double Excitation Contribution : 3.9049 %
||T1||/||T2|| : 4.9607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.267322 |
| 1 3 | 3 2 | 82 | | 0.914009 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.066410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.196056
Printed all double excitations greater than 0.039522
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3809417178 10.3659514435
2 0.4719441467 12.8422535028
3 0.6006268450 16.3438878448
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.511071561093274
@@ 3 2 -458.420069132102697
@@ 3 3 -458.291386433897173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0416 %
Double Excitation Contribution (+/-): 0.2037 % / 0.7548 %
||T1||/||T2|| : 10.1655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.966380 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.030272 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.033209 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.020707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2318 %
Double Excitation Contribution (+/-): 0.1329 % / 0.6353 %
||T1||/||T2|| : 11.3658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.877756 |
| 1 3 | 3 2 | 82 | | -0.348810 |
| 1 3 | 5 2 | 84 | | 0.219398 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.017642 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.025361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.199230
Printed all double excitations greater than 0.017529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9942 %
Double Excitation Contribution (+/-): 0.1841 % / 0.8217 %
||T1||/||T2|| : 9.9210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.410538 |
| 1 3 | 3 2 | 82 | | 0.870474 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.020833 |
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.022406 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.022418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.198992
Printed all double excitations greater than 0.020058
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6151505046 16.7390967273
2 0.6174318025 16.8011740003
3 0.6845196697 18.6267277321
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.276862774262327
@@ 4 2 -458.274581476385549
@@ 4 3 -458.207493609126630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3301 %
Double Excitation Contribution : 3.6699 %
||T1||/||T2|| : 5.1233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.688397 |
| 3 2 | 1 2 | 31 | | 0.688397 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.056907 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.047166 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.056907 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.047166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196296
Printed all double excitations greater than 0.038314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5295 %
Double Excitation Contribution : 3.4705 %
||T1||/||T2|| : 5.2739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.684072 |
| 3 2 | 1 2 | 31 | | 0.684072 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044017 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.044017 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044017 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.044017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196499
Printed all double excitations greater than 0.037258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4993 %
Double Excitation Contribution : 3.5007 %
||T1||/||T2|| : 5.2503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.685023 |
| 3 2 | 2 2 | 32 | | -0.685023 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009679 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009679 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.009144 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.009143 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.010506 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.010882 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.031361 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.013727 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009443 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.031361 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009443 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.014194 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.018468 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | -0.029840 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.009802 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.018631 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.029840 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.018631 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.031361 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.029840 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009443 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.018631 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.010506 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.014194 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.010882 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.018468 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | 0.031361 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | -0.029840 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.013727 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.009802 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009443 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.018631 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.012631 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.014818 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | 0.014764 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.007521 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | -0.012631 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.012631 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.014818 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.014818 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | -0.012631 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.014818 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | 0.014764 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.007521 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | 0.014764 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | -0.014764 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.007521 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.007521 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.020973 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.020973 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.011868 |
| 4 1 1 1 | 4 14 2 4 | 8 77 | 14568 | 0.007512 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.018244 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.011555 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008637 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011203 |
| 3 1 2 1 | 2 13 1 2 | 22 34 | 12002 | -0.007512 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.023120 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.011528 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.010922 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.017032 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.013489 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | 14582 | 0.010522 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | -0.023120 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.008833 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.009728 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.011528 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.021019 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.010739 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | 0.007882 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.018244 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.008478 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.020973 |
| 2 1 3 1 | 2 13 1 2 | 42 34 | 12022 | 0.007512 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.023120 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.011528 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.010922 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.021938 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.016935 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.018244 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.009612 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.007901 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | -0.009285 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.010082 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.018244 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.010922 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.017032 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.020973 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.011868 |
| 3 2 2 2 | 8 10 1 2 | 28 125 | 17468 | 0.007512 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.010922 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.013489 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | 17482 | -0.010522 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.023120 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.008833 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.009728 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.011528 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.018244 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.007901 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | 0.009285 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.010082 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.018244 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011203 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.021938 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.016935 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.018244 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.009612 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.021019 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.010739 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | -0.007882 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.011555 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008637 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.018244 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.008478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196468
Printed all double excitations greater than 0.007484
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5971395753 16.2489944117
2 0.6186922090 16.8354714073
3 0.6538155920 17.7912272775
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.294873703503811
@@ 4 2 -458.273321069829251
@@ 4 3 -458.238197686808576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1603 %
Double Excitation Contribution (+/-): 0.1443 % / 0.6953 %
||T1||/||T2|| : 10.8671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686083 |
| 3 2 | 1 2 | 31 | | 0.686083 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.020241 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.020241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9427 %
Double Excitation Contribution (+/-): 0.1576 % / 0.8997 %
||T1||/||T2|| : 9.6736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.694991 |
| 3 2 | 1 2 | 31 | | 0.694991 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.026832 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.026832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2931 %
Double Excitation Contribution (+/-): 0.1060 % / 0.6009 %
||T1||/||T2|| : 11.8519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.684378 |
| 3 2 | 2 2 | 32 | | 0.684378 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.004965 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.004965 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005271 |
| 3 2 1 1 | 5 2 5 4 | 45 32 | (-) 3145 | -0.003416 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005271 |
| 3 2 1 1 | 2 5 4 5 | 32 45 | (-) 4432 | 0.003416 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.006148 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | (-) 3174 | -0.003715 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | 0.006651 |
| 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | -0.004017 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.003995 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.015475 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.004640 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.003627 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.004213 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | -0.003968 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | -0.004550 |
| 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | -0.004092 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003577 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.004349 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.013581 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.008584 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.003995 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.015475 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.004349 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.013581 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.004640 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.008584 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.003627 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.006148 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.004213 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | (-) 8132 | 0.003715 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | 0.003968 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | 0.006651 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | -0.004550 |
| 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | 0.004017 |
| 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | 0.004092 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003577 |
| 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.005107 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003513 |
| 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004644 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003513 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | 0.007059 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.007746 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | 0.005845 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | 0.007059 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | 0.003857 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.006784 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.007746 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | -0.007409 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.003654 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.003977 |
| 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | -0.003748 |
| 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004644 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | 0.004756 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | -0.007409 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.003654 |
| 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.003601 |
| 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | -0.004169 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.003977 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003603 |
| 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.005107 |
| 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | -0.003748 |
| 4 1 1 1 | 1 14 1 4 | 1 77 | (-) 14561 | -0.003399 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | 0.005601 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.010821 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.005952 |
| 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | 0.003793 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.005260 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | 0.003655 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.009177 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | 0.005656 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004079 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.005712 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.004561 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.006350 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | 0.004830 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | 0.005556 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.004479 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.011885 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.004513 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | 0.004921 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.005948 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.007901 |
| 3 1 2 1 | 6 21 2 4 | 36 84 | (-) 15016 | 0.003436 |
| 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | 0.003870 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.005443 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | 0.004013 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | (-) 15192 | -0.003476 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | 0.004453 |
| 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | 0.003918 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.005674 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.003559 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.006970 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.003376 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.012173 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | 0.005397 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005736 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | 0.003888 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003403 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.004704 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | 0.005034 |
| 2 1 3 1 | 2 21 1 4 | 42 84 | (-) 15022 | -0.003709 |
| 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | 0.003918 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.005712 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.004561 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.003376 |
| 3 2 2 2 | 1 10 1 2 | 21 125 | (-) 17461 | -0.003399 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | -0.005601 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | -0.010821 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.005952 |
| 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | -0.003793 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.005674 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.006970 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.006350 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | 0.004830 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | 0.005556 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.004479 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.011885 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | -0.004513 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | 0.004921 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.005948 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.003559 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | 0.003655 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.009177 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | 0.003888 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003403 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.004704 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | 0.005034 |
| 4 3 1 3 | 2 8 1 1 | 2 133 | (-) 17922 | -0.003709 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | (-) 18112 | -0.003476 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004079 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.012173 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | 0.005397 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005736 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.005260 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.007901 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.005443 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | 0.004013 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | 0.005656 |
| 2 3 3 3 | 6 7 2 1 | 56 132 | (-) 17916 | 0.003436 |
| 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | 0.003870 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | 0.004453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199292
Printed all double excitations greater than 0.003363
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -458.8920132788490491
Iter. 1: Coupled cluster CC3 energy : -458.8996488254522319
Iter. 2: Coupled cluster CC3 energy : -458.9000153109961389
Iter. 3: Coupled cluster CC3 energy : -458.9001084287999674
Iter. 4: Coupled cluster CC3 energy : -458.9001106639260001
Iter. 5: Coupled cluster CC3 energy : -458.9001091880687113
Iter. 6: Coupled cluster CC3 energy : -458.9001094547001571
Iter. 7: Coupled cluster CC3 energy : -458.9001094846650517
Iter. 8: Coupled cluster CC3 energy : -458.9001094796774964
CC3 energy converged to within 0.10D-07 is -458.900109479677
Final 2-norm of the CC vector function: 3.30225644D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.6218185726
Total RSTAR energy: -458.8920132788
Total CC3 energy: -458.9001094797
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 22660
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.656953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5708084724 15.5324886535
2 0.6132943512 16.6885882243
3 0.6547089493 17.8155367653
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.329301007252127
@@ 1 2 -458.286815128476690
@@ 1 3 -458.245400530369295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6656 %
Double Excitation Contribution : 7.3344 %
||T1||/||T2|| : 3.5545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.948515 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.084833 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.072928 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.072251 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.072928 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.072251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.192526
Printed all double excitations greater than 0.054164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4872 %
Double Excitation Contribution : 3.5128 %
||T1||/||T2|| : 5.2409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.689312 |
| 3 3 | 1 2 | 136 | | 0.689312 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056732 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196456
Printed all double excitations greater than 0.037485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6711 %
Double Excitation Contribution : 5.3289 %
||T1||/||T2|| : 4.2149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | -0.643446 |
| 2 2 | 1 2 | 116 | | 0.482322 |
| 3 3 | 1 2 | 136 | | 0.482322 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.047276 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | 0.057780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.194598
Printed all double excitations greater than 0.046169
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= 0.654709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570809 15.532510
2 0.613296 16.688628
3 0.654710 17.815571
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 -458.245399287398300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6656 %
Double Excitation Contribution : 7.3344 %
||T1||/||T2|| : 3.5545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.948515 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.084833 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.072928 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.072251 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.072928 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.072251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.192526
Printed all double excitations greater than 0.054164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4872 %
Double Excitation Contribution : 3.5128 %
||T1||/||T2|| : 5.2409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.689312 |
| 3 3 | 1 2 | 136 | | 0.689312 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056732 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196456
Printed all double excitations greater than 0.037485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6711 %
Double Excitation Contribution : 5.3289 %
||T1||/||T2|| : 4.2149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | -0.643446 |
| 2 2 | 1 2 | 116 | | 0.482322 |
| 3 3 | 1 2 | 136 | | 0.482322 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.047276 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | 0.057780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.194598
Printed all double excitations greater than 0.046169
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= 0.613296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570858 15.533832
2 0.613344 16.689938
Converged root to diff. -0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.286765525844146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6899 %
Double Excitation Contribution : 7.3101 %
||T1||/||T2|| : 3.5609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.948643 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.084681 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.072706 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.072120 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.072706 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.072120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.192551
Printed all double excitations greater than 0.054074
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4949 %
Double Excitation Contribution : 3.5051 %
||T1||/||T2|| : 5.2469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.689340 |
| 3 3 | 1 2 | 136 | | 0.689340 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056650 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196464
Printed all double excitations greater than 0.037444
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.570858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570906 15.535135
Converged root to diff. -0.000048 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -458.329203742864195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7144 %
Double Excitation Contribution : 7.2856 %
||T1||/||T2|| : 3.5673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.948767 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.084533 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.072511 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.071991 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.072511 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.071991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.192577
Printed all double excitations greater than 0.053984
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.597140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5532331781 15.0542405661
2 0.5713198851 15.5464048993
3 0.5959115815 16.2155790003
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.346876301610280
@@ 1 2 -458.328789594613454
@@ 1 3 -458.304197898144821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5106 %
Double Excitation Contribution (+/-): 0.3019 % / 1.1875 %
||T1||/||T2|| : 8.1326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.830156 |
| 1 1 | 3 5 | 87 | | -0.203924 |
| 2 2 | 1 2 | 116 | | -0.347637 |
| 3 3 | 1 2 | 136 | | -0.347637 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.031953 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.030594 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.031510 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.030594 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.031510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198505
Printed all double excitations greater than 0.024408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9037 %
Double Excitation Contribution (+/-): 0.2652 % / 0.8311 %
||T1||/||T2|| : 9.4982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.396590 |
| 1 1 | 2 5 | 86 | | 0.281467 |
| 2 2 | 1 2 | 116 | | 0.538963 |
| 2 2 | 2 2 | 117 | | 0.258291 |
| 3 3 | 1 2 | 136 | | 0.538963 |
| 3 3 | 2 2 | 137 | | 0.258291 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.025539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198901
Printed all double excitations greater than 0.020941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0245 %
Double Excitation Contribution (+/-): 0.1669 % / 0.8086 %
||T1||/||T2|| : 10.0755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.686704 |
| 3 3 | 1 2 | 136 | | -0.686704 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | 0.041544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.199022
Printed all double excitations greater than 0.019753
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= 0.595912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553232 15.054210
2 0.571320 15.546397
3 0.595912 16.215582
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 -458.304197795707637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5105 %
Double Excitation Contribution (+/-): 0.3019 % / 1.1875 %
||T1||/||T2|| : 8.1325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.830173 |
| 1 1 | 3 5 | 87 | | -0.203931 |
| 2 2 | 1 2 | 116 | | -0.347614 |
| 3 3 | 1 2 | 136 | | -0.347614 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.031953 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.030595 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.031511 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.030595 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.031511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198505
Printed all double excitations greater than 0.024409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9038 %
Double Excitation Contribution (+/-): 0.2652 % / 0.8310 %
||T1||/||T2|| : 9.4985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.396554 |
| 1 1 | 2 5 | 86 | | 0.281466 |
| 2 2 | 1 2 | 116 | | 0.538977 |
| 2 2 | 2 2 | 117 | | 0.258291 |
| 3 3 | 1 2 | 136 | | 0.538977 |
| 3 3 | 2 2 | 137 | | 0.258291 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.025540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198901
Printed all double excitations greater than 0.020940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0245 %
Double Excitation Contribution (+/-): 0.1669 % / 0.8086 %
||T1||/||T2|| : 10.0755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.686704 |
| 3 3 | 1 2 | 136 | | -0.686704 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | 0.041544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.199022
Printed all double excitations greater than 0.019753
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= 0.571320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553250 15.054695
2 0.571339 15.546929
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.328770337775268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5133 %
Double Excitation Contribution (+/-): 0.3013 % / 1.1854 %
||T1||/||T2|| : 8.1402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.830107 |
| 1 1 | 3 5 | 87 | | -0.203879 |
| 2 2 | 1 2 | 116 | | -0.347726 |
| 3 3 | 1 2 | 136 | | -0.347726 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.031919 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.030543 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.031480 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.030543 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.031480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9049 %
Double Excitation Contribution (+/-): 0.2649 % / 0.8302 %
||T1||/||T2|| : 9.5036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.396724 |
| 1 1 | 2 5 | 86 | | 0.281470 |
| 2 2 | 1 2 | 116 | | 0.538922 |
| 2 2 | 2 2 | 117 | | 0.258281 |
| 3 3 | 1 2 | 136 | | 0.538922 |
| 3 3 | 2 2 | 137 | | 0.258281 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.025511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020929
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.553250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553265 15.055099
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -458.346844740078382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5154 %
Double Excitation Contribution (+/-): 0.3008 % / 1.1838 %
||T1||/||T2|| : 8.1460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.830134 |
| 1 1 | 3 5 | 87 | | -0.203881 |
| 2 2 | 1 2 | 116 | | -0.347708 |
| 3 3 | 1 2 | 136 | | -0.347708 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.031893 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.030504 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.031456 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.030504 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.031456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198510
Printed all double excitations greater than 0.024369
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.620614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3910916863 10.6421461369
2 0.5090050083 13.8507308468
3 0.6188381005 16.8394413160
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.509017793391081
@@ 2 2 -458.391104471336007
@@ 2 3 -458.281271379196255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8509 %
Double Excitation Contribution : 4.1491 %
||T1||/||T2|| : 4.8064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.965677 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.096640 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.069937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195807
Printed all double excitations greater than 0.040739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1372 %
Double Excitation Contribution : 3.8628 %
||T1||/||T2|| : 4.9888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.925746 |
| 1 2 | 3 2 | 74 | | -0.222527 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.065665 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.062592 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.045845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.196099
Printed all double excitations greater than 0.039308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4769 %
Double Excitation Contribution : 4.5231 %
||T1||/||T2|| : 4.5944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.261897 |
| 1 2 | 3 2 | 74 | | 0.912135 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.072779 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.044254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.195425
Printed all double excitations greater than 0.042535
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= 0.618838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391092 10.642166
2 0.509006 13.850769
3 0.618839 16.839471
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -458.281270299011339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8509 %
Double Excitation Contribution : 4.1491 %
||T1||/||T2|| : 4.8064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.965677 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.096640 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.069937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195807
Printed all double excitations greater than 0.040739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1372 %
Double Excitation Contribution : 3.8628 %
||T1||/||T2|| : 4.9888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.925746 |
| 1 2 | 3 2 | 74 | | -0.222526 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.065665 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.062592 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.045845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.196099
Printed all double excitations greater than 0.039308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4769 %
Double Excitation Contribution : 4.5231 %
||T1||/||T2|| : 4.5944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.261894 |
| 1 2 | 3 2 | 74 | | 0.912136 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.072779 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.044254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.195425
Printed all double excitations greater than 0.042535
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= 0.509006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391193 10.644902
2 0.509118 13.853818
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= 0.509118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391193 10.644900
2 0.509118 13.853816
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 -458.390991102449220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8795 %
Double Excitation Contribution : 4.1205 %
||T1||/||T2|| : 4.8238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.965829 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.096152 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.069451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195836
Printed all double excitations greater than 0.040598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1537 %
Double Excitation Contribution : 3.8463 %
||T1||/||T2|| : 4.9999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.925852 |
| 1 2 | 3 2 | 74 | | -0.222494 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.065401 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.062379 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.045601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.196116
Printed all double excitations greater than 0.039224
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391297 10.647735
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391297 10.647733
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 -458.508812469259396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9070 %
Double Excitation Contribution : 4.0930 %
||T1||/||T2|| : 4.8406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.965973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.095685 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.068985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195864
Printed all double excitations greater than 0.040462
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.600627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3794466977 10.3252698795
2 0.4712429020 12.8231716636
3 0.5993347420 16.3087279356
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.520662781933993
@@ 2 2 -458.428866577637962
@@ 2 3 -458.300774737652375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8518 %
Double Excitation Contribution (+/-): 0.2518 % / 0.8965 %
||T1||/||T2|| : 9.2786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.965971 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.037334 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.024673 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.035278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1260 %
Double Excitation Contribution (+/-): 0.1534 % / 0.7206 %
||T1||/||T2|| : 10.6496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.879748 |
| 1 2 | 3 2 | 74 | | -0.345725 |
| 1 2 | 5 2 | 76 | | 0.217730 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.028130 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.020167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.018698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8118 %
Double Excitation Contribution (+/-): 0.2237 % / 0.9644 %
||T1||/||T2|| : 9.1194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.406888 |
| 1 2 | 3 2 | 74 | | 0.871369 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.024543 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.022385 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.023334 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.025053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021801
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= 0.599335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379446 10.325253
2 0.471243 12.823177
3 0.599334 16.308718
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 -458.300775114606893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8518 %
Double Excitation Contribution (+/-): 0.2518 % / 0.8965 %
||T1||/||T2|| : 9.2786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.965972 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.037334 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.024673 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.035278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1260 %
Double Excitation Contribution (+/-): 0.1534 % / 0.7206 %
||T1||/||T2|| : 10.6496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.879750 |
| 1 2 | 3 2 | 74 | | -0.345724 |
| 1 2 | 5 2 | 76 | | 0.217729 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.028130 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.020167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.018698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8118 %
Double Excitation Contribution (+/-): 0.2237 % / 0.9644 %
||T1||/||T2|| : 9.1194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.406885 |
| 1 2 | 3 2 | 74 | | 0.871370 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.024543 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.022385 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.023334 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.025053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021801
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= 0.471243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379545 10.327952
2 0.471345 12.825948
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= 0.471345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379545 10.327953
2 0.471345 12.825947
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -458.428764570646308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8611 %
Double Excitation Contribution (+/-): 0.2493 % / 0.8895 %
||T1||/||T2|| : 9.3170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.966031 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.037109 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.024445 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.035007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1304 %
Double Excitation Contribution (+/-): 0.1525 % / 0.7171 %
||T1||/||T2|| : 10.6767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.879790 |
| 1 2 | 3 2 | 74 | | -0.345723 |
| 1 2 | 5 2 | 76 | | 0.217695 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.028003 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.020052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018651
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.379545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379615 10.329847
Converged root to diff. -0.000070 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -458.520494578460557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8672 %
Double Excitation Contribution (+/-): 0.2477 % / 0.8850 %
||T1||/||T2|| : 9.3423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.966065 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.036963 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.024297 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.034832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198864
Printed all double excitations greater than 0.021286
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.620614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3910916863 10.6421461369
2 0.5090050083 13.8507308468
3 0.6188381005 16.8394413160
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.509017793391081
@@ 3 2 -458.391104471336007
@@ 3 3 -458.281271379196198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8509 %
Double Excitation Contribution : 4.1491 %
||T1||/||T2|| : 4.8064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.965677 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.069937 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.096640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195807
Printed all double excitations greater than 0.040739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1372 %
Double Excitation Contribution : 3.8628 %
||T1||/||T2|| : 4.9888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.925746 |
| 1 3 | 3 2 | 82 | | -0.222527 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.045845 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.062592 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.065665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.196099
Printed all double excitations greater than 0.039308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4769 %
Double Excitation Contribution : 4.5231 %
||T1||/||T2|| : 4.5944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.261897 |
| 1 3 | 3 2 | 82 | | 0.912135 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.044254 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.072779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.195425
Printed all double excitations greater than 0.042535
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= 0.618838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391092 10.642166
2 0.509006 13.850769
3 0.618839 16.839471
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -458.281270299011339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8509 %
Double Excitation Contribution : 4.1491 %
||T1||/||T2|| : 4.8064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.965677 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.069937 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.096640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195807
Printed all double excitations greater than 0.040739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1372 %
Double Excitation Contribution : 3.8628 %
||T1||/||T2|| : 4.9888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.925746 |
| 1 3 | 3 2 | 82 | | -0.222526 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.045845 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.062592 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.065665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.196099
Printed all double excitations greater than 0.039308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4769 %
Double Excitation Contribution : 4.5231 %
||T1||/||T2|| : 4.5944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.261894 |
| 1 3 | 3 2 | 82 | | 0.912136 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.044254 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.072779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.195425
Printed all double excitations greater than 0.042535
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= 0.509006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391193 10.644902
2 0.509118 13.853818
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= 0.509118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391193 10.644900
2 0.509118 13.853816
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 -458.390991102449220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8795 %
Double Excitation Contribution : 4.1205 %
||T1||/||T2|| : 4.8238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.965829 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.069451 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.096152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195836
Printed all double excitations greater than 0.040598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1537 %
Double Excitation Contribution : 3.8463 %
||T1||/||T2|| : 4.9999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.925852 |
| 1 3 | 3 2 | 82 | | -0.222494 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.045601 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.062379 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.065401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.196116
Printed all double excitations greater than 0.039224
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391297 10.647735
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391297 10.647733
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 -458.508812469259396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9070 %
Double Excitation Contribution : 4.0930 %
||T1||/||T2|| : 4.8406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.965973 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.068985 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.095685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195864
Printed all double excitations greater than 0.040462
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.600627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3794466977 10.3252698795
2 0.4712429020 12.8231716636
3 0.5993347420 16.3087279356
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.520662781933936
@@ 3 2 -458.428866577637905
@@ 3 3 -458.300774737652318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8518 %
Double Excitation Contribution (+/-): 0.2518 % / 0.8965 %
||T1||/||T2|| : 9.2786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.965971 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.035278 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.037334 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.024673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1260 %
Double Excitation Contribution (+/-): 0.1534 % / 0.7206 %
||T1||/||T2|| : 10.6496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.879748 |
| 1 3 | 3 2 | 82 | | -0.345725 |
| 1 3 | 5 2 | 84 | | 0.217730 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.020167 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.028130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.018698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8118 %
Double Excitation Contribution (+/-): 0.2237 % / 0.9644 %
||T1||/||T2|| : 9.1194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.406888 |
| 1 3 | 3 2 | 82 | | 0.871369 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.023334 |
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.025053 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.022385 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.024543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021801
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= 0.599335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379446 10.325253
2 0.471243 12.823177
3 0.599334 16.308718
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 -458.300775114606836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8518 %
Double Excitation Contribution (+/-): 0.2518 % / 0.8965 %
||T1||/||T2|| : 9.2786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.965972 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.035278 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.037334 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.024673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1260 %
Double Excitation Contribution (+/-): 0.1534 % / 0.7206 %
||T1||/||T2|| : 10.6496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.879750 |
| 1 3 | 3 2 | 82 | | -0.345724 |
| 1 3 | 5 2 | 84 | | 0.217729 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.020167 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.028130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.018698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8118 %
Double Excitation Contribution (+/-): 0.2237 % / 0.9644 %
||T1||/||T2|| : 9.1194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.406885 |
| 1 3 | 3 2 | 82 | | 0.871370 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.023334 |
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.025053 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.022385 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.024543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021801
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= 0.471243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379545 10.327952
2 0.471345 12.825948
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= 0.471345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379545 10.327953
2 0.471345 12.825947
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -458.428764570646308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8611 %
Double Excitation Contribution (+/-): 0.2493 % / 0.8895 %
||T1||/||T2|| : 9.3170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.966031 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.035007 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.037109 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.024445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1304 %
Double Excitation Contribution (+/-): 0.1525 % / 0.7171 %
||T1||/||T2|| : 10.6767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.879790 |
| 1 3 | 3 2 | 82 | | -0.345723 |
| 1 3 | 5 2 | 84 | | 0.217695 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.020052 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.028003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018651
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.379545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379615 10.329847
Converged root to diff. -0.000070 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -458.520494578460557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8672 %
Double Excitation Contribution (+/-): 0.2477 % / 0.8850 %
||T1||/||T2|| : 9.3423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.966065 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.034832 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.036963 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.024297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198864
Printed all double excitations greater than 0.021286
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.684520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6132635074 16.6877489226
2 0.6157364976 16.7550424076
3 0.6839159166 18.6102987745
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.286845972247761
@@ 4 2 -458.284372982102468
@@ 4 3 -458.216193563054730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7115 %
Double Excitation Contribution : 4.2885 %
||T1||/||T2|| : 4.7242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686536 |
| 3 2 | 1 2 | 31 | | 0.686536 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060701 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052398 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060701 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195664
Printed all double excitations greater than 0.041418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9663 %
Double Excitation Contribution : 4.0337 %
||T1||/||T2|| : 4.8776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.682648 |
| 3 2 | 1 2 | 31 | | 0.682648 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049367 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049367 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049367 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195925
Printed all double excitations greater than 0.040168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1493 %
Double Excitation Contribution : 3.8507 %
||T1||/||T2|| : 4.9969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.684320 |
| 3 2 | 2 2 | 32 | | -0.684320 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009826 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009826 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.009410 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.009410 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.011211 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.011490 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.032895 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.014338 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009625 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.032895 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009625 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.015614 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.020105 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | -0.031799 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.010348 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.018953 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.031799 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.018953 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.032895 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.031799 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009625 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.018953 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.011211 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.015614 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.011490 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.020105 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | 0.032895 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | -0.031799 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.014338 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.010348 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009625 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.018953 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.014225 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.015998 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | 0.015377 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | -0.014225 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.014225 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.015998 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.015998 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | -0.014225 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.015998 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | 0.015377 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | 0.015377 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | -0.015377 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.022073 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.022073 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.012511 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.018377 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.012169 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008775 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011500 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.024786 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.011699 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.012079 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.017832 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.014897 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | 14582 | 0.011213 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | -0.024786 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.009305 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.010244 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.011699 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.022174 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.011054 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | 0.008067 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.018377 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.008620 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.022073 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.024786 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.011699 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.012079 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.023538 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.017686 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.018377 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.009748 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.008450 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | -0.009831 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.010634 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.018377 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.012079 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.017832 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.022073 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.012511 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.012079 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.014897 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | 17482 | -0.011213 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.024786 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.009305 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.010244 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.011699 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.018377 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.008450 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | 0.009831 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.010634 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.018377 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011500 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.023538 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.017686 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.018377 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.009748 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.022174 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.011054 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | -0.008067 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.012169 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008775 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.018377 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.008620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196112
Printed all double excitations greater than 0.007849
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= 0.683916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.613264 16.687763
2 0.615737 16.755054
3 0.683916 18.610312
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -458.216193093229720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7115 %
Double Excitation Contribution : 4.2885 %
||T1||/||T2|| : 4.7242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686536 |
| 3 2 | 1 2 | 31 | | 0.686536 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060701 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052398 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060701 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195664
Printed all double excitations greater than 0.041418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9663 %
Double Excitation Contribution : 4.0337 %
||T1||/||T2|| : 4.8776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.682648 |
| 3 2 | 1 2 | 31 | | 0.682648 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049367 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049367 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049367 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195925
Printed all double excitations greater than 0.040168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1493 %
Double Excitation Contribution : 3.8507 %
||T1||/||T2|| : 4.9969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.684320 |
| 3 2 | 2 2 | 32 | | -0.684320 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009826 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009826 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.009410 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.009410 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.011211 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.011490 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.032895 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.014338 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009625 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.032895 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009625 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.015614 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.020105 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | -0.031799 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.010348 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.018953 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.031799 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.018953 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.032895 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.031799 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009625 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.018953 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.011211 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.015614 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.011490 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.020105 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | 0.032895 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | -0.031799 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.014338 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.010348 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009625 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.018953 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.014225 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.015998 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | 0.015377 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | -0.014225 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.014225 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.015998 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.015998 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | -0.014225 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.015998 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | 0.015377 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | 0.015377 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | -0.015377 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.022073 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.022073 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.012511 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.018377 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.012169 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008775 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011500 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.024786 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.011699 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.012079 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.017832 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.014897 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | 14582 | 0.011213 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | -0.024786 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.009305 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.010244 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.011699 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.022174 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.011054 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | 0.008067 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.018377 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.008620 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.022073 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.024786 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.011699 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.012079 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.023538 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.017686 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.018377 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.009748 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.008450 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | -0.009831 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.010634 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.018377 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.012079 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.017832 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.022073 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.012511 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.012079 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.014897 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | 17482 | -0.011213 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.024786 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.009305 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.010244 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.011699 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.018377 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.008450 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | 0.009831 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.010634 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.018377 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011500 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.023538 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.017686 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.018377 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.009748 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.022174 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.011054 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | -0.008067 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.012169 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008775 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.018377 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.008620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196112
Printed all double excitations greater than 0.007849
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= 0.615737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.613340 16.689837
2 0.615800 16.756757
Converged root to diff. -0.000063 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.284309967866136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7275 %
Double Excitation Contribution : 4.2725 %
||T1||/||T2|| : 4.7335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686595 |
| 3 2 | 1 2 | 31 | | 0.686595 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060594 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052267 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060594 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195681
Printed all double excitations greater than 0.041340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9789 %
Double Excitation Contribution : 4.0211 %
||T1||/||T2|| : 4.8856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.682697 |
| 3 2 | 1 2 | 31 | | 0.682697 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049243 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049243 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049243 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195938
Printed all double excitations greater than 0.040105
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.613340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.613342 16.689893
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 -458.286767181298273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7275 %
Double Excitation Contribution : 4.2725 %
||T1||/||T2|| : 4.7335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686595 |
| 3 2 | 1 2 | 31 | | 0.686595 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060594 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052267 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060594 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195681
Printed all double excitations greater than 0.041340
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.653816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5958635671 16.2142724601
2 0.6172062377 16.7950360706
3 0.6537647613 17.7898441034
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.304245912614135
@@ 4 2 -458.282903241985423
@@ 4 3 -458.246344718350031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0219 %
Double Excitation Contribution (+/-): 0.1673 % / 0.8107 %
||T1||/||T2|| : 10.0620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686695 |
| 3 2 | 1 2 | 31 | | 0.686695 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022890 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7436 %
Double Excitation Contribution (+/-): 0.1890 % / 1.0674 %
||T1||/||T2|| : 8.8653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.694736 |
| 3 2 | 1 2 | 31 | | 0.694736 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028899 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2172 %
Double Excitation Contribution (+/-): 0.1183 % / 0.6644 %
||T1||/||T2|| : 11.2584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.685411 |
| 3 2 | 2 2 | 32 | | 0.685411 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.005080 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.005080 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005411 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005411 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.006439 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | (-) 3174 | -0.004016 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | 0.006990 |
| 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | -0.004144 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.004137 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.016269 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.004746 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.004035 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.004548 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | -0.004441 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | -0.004926 |
| 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | -0.004301 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003705 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.004585 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.014510 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.008743 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.004137 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.016269 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.004585 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.014510 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.004746 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.008743 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.004035 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.006439 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.004548 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | (-) 8132 | 0.004016 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | 0.004441 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | 0.006990 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | -0.004926 |
| 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | 0.004144 |
| 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | 0.004301 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003705 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | 0.003556 |
| 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.005203 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003607 |
| 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004765 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003607 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | 0.008083 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | -0.003556 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.008434 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | 0.006596 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | 0.008083 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | 0.004463 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.007543 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.008434 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | -0.007779 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.003822 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.004044 |
| 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | -0.003810 |
| 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004765 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | 0.005076 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | -0.007779 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.003822 |
| 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.003687 |
| 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | -0.004335 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.004044 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003721 |
| 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.005203 |
| 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | -0.003810 |
| 4 1 1 1 | 1 14 1 4 | 1 77 | (-) 14561 | -0.003599 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | 0.005888 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.011459 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.006277 |
| 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | 0.003906 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.005581 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | 0.003803 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.009262 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | 0.005923 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004204 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.006291 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.004544 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.007001 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | 0.005313 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | 0.005909 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.004836 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.012778 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.004770 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | 0.005164 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.006051 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.008371 |
| 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | 0.003964 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.005603 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | 0.004103 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | 0.004526 |
| 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | 0.004370 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.006284 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.004062 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.007792 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.003636 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.013231 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | 0.005706 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005805 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | 0.004170 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003615 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.004975 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | 0.005319 |
| 2 1 3 1 | 2 21 1 4 | 42 84 | (-) 15022 | -0.003780 |
| 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | 0.004370 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.006291 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.004544 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.003636 |
| 3 2 2 2 | 1 10 1 2 | 21 125 | (-) 17461 | -0.003599 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | -0.005888 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | -0.011459 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.006277 |
| 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | -0.003906 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.006284 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.007792 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.007001 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | 0.005313 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | 0.005909 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.004836 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.012778 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | -0.004770 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | 0.005164 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.006051 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.004062 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | 0.003803 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.009262 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | 0.004170 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003615 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.004975 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | 0.005319 |
| 4 3 1 3 | 2 8 1 1 | 2 133 | (-) 17922 | -0.003780 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004204 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.013231 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | 0.005706 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005805 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.005581 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.008371 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.005603 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | 0.004103 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | 0.005923 |
| 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | 0.003964 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | 0.004526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.199216
Printed all double excitations greater than 0.003539
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= 0.653765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.595864 16.214273
2 0.617206 16.795036
3 0.653765 17.789845
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 -458.246344702185695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0219 %
Double Excitation Contribution (+/-): 0.1673 % / 0.8107 %
||T1||/||T2|| : 10.0620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686695 |
| 3 2 | 1 2 | 31 | | 0.686695 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022890 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7436 %
Double Excitation Contribution (+/-): 0.1890 % / 1.0674 %
||T1||/||T2|| : 8.8653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.694736 |
| 3 2 | 1 2 | 31 | | 0.694736 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028899 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2172 %
Double Excitation Contribution (+/-): 0.1183 % / 0.6644 %
||T1||/||T2|| : 11.2584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.685411 |
| 3 2 | 2 2 | 32 | | 0.685411 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.005080 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.005080 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005411 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005411 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.006439 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | (-) 3174 | -0.004016 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | 0.006990 |
| 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | -0.004144 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.004137 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.016269 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.004746 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.004035 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.004548 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | -0.004441 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | -0.004926 |
| 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | -0.004301 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003705 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.004585 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.014510 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.008743 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.004137 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.016269 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.004585 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.014510 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.004746 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.008743 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.004035 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.006439 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.004548 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | (-) 8132 | 0.004016 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | 0.004441 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | 0.006990 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | -0.004926 |
| 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | 0.004144 |
| 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | 0.004301 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003705 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | 0.003556 |
| 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.005203 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003607 |
| 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004765 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003607 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | 0.008083 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | -0.003556 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.008434 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | 0.006596 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | 0.008083 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | 0.004463 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.007543 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.008434 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | -0.007779 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.003822 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.004044 |
| 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | -0.003810 |
| 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004765 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | 0.005076 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | -0.007779 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.003822 |
| 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.003687 |
| 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | -0.004335 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.004044 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003721 |
| 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.005203 |
| 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | -0.003810 |
| 4 1 1 1 | 1 14 1 4 | 1 77 | (-) 14561 | -0.003599 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | 0.005888 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.011459 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.006277 |
| 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | 0.003906 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.005581 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | 0.003803 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.009262 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | 0.005923 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004204 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.006291 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.004544 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.007001 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | 0.005313 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | 0.005909 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.004836 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.012778 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.004770 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | 0.005164 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.006051 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.008371 |
| 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | 0.003964 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.005603 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | 0.004103 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | 0.004526 |
| 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | 0.004370 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.006284 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.004062 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.007792 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.003636 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.013231 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | 0.005706 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005805 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | 0.004170 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003615 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.004975 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | 0.005319 |
| 2 1 3 1 | 2 21 1 4 | 42 84 | (-) 15022 | -0.003780 |
| 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | 0.004370 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.006291 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.004544 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.003636 |
| 3 2 2 2 | 1 10 1 2 | 21 125 | (-) 17461 | -0.003599 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | -0.005888 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | -0.011459 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.006277 |
| 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | -0.003906 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.006284 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.007792 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.007001 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | 0.005313 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | 0.005909 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.004836 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.012778 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | -0.004770 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | 0.005164 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.006051 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.004062 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | 0.003803 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.009262 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | 0.004170 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003615 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.004975 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | 0.005319 |
| 4 3 1 3 | 2 8 1 1 | 2 133 | (-) 17922 | -0.003780 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004204 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.013231 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | 0.005706 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005805 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.005581 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.008371 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.005603 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | 0.004103 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | 0.005923 |
| 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | 0.003964 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | 0.004526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.199216
Printed all double excitations greater than 0.003539
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= 0.617206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.595894 16.215113
2 0.617245 16.796100
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.282864134765930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0235 %
Double Excitation Contribution (+/-): 0.1670 % / 0.8095 %
||T1||/||T2|| : 10.0699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686703 |
| 3 2 | 1 2 | 31 | | 0.686703 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022859 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199021
Printed all double excitations greater than 0.019764
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7465 %
Double Excitation Contribution (+/-): 0.1886 % / 1.0648 %
||T1||/||T2|| : 8.8758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.694748 |
| 3 2 | 1 2 | 31 | | 0.694748 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028865 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198743
Printed all double excitations greater than 0.022392
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.595894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.595896 16.215161
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -458.304213268514445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0235 %
Double Excitation Contribution (+/-): 0.1670 % / 0.8095 %
||T1||/||T2|| : 10.0699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686703 |
| 3 2 | 1 2 | 31 | | 0.686703 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022859 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199021
Printed all double excitations greater than 0.019764
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -458.6218185726
Total MP2 energy: -458.8739110384
Total CC2 energy: -458.8746809332
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5810268 | 15.81054 | 127520.644 | 96.00 |
| ^1A1 | 2 | 0.6199044 | 16.86846 | 136053.286 | 98.01 |
| ^1A1 | 3 | 0.6639825 | 18.06788 | 145727.310 | 97.24 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5587602 | 15.20464 | 122633.697 | 99.25 |
| ^3A1 | 2 | 0.5763502 | 15.68329 | 126494.257 | 99.22 |
| ^3A1 | 3 | 0.6001584 | 16.33114 | 131719.548 | 99.38 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3948625 | 10.74475 | 86662.293 | 97.31 |
| ^1B1 | 2 | 0.5147590 | 14.00730 | 112976.533 | 97.70 |
| ^1B1 | 3 | 0.6260514 | 17.03573 | 137402.401 | 97.42 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3825356 | 10.40932 | 83956.860 | 99.21 |
| ^3B1 | 2 | 0.4747800 | 12.91942 | 104202.163 | 99.44 |
| ^3B1 | 3 | 0.6047813 | 16.45694 | 132734.159 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3948625 | 10.74475 | 86662.293 | 97.31 |
| ^1B2 | 2 | 0.5147590 | 14.00730 | 112976.533 | 97.70 |
| ^1B2 | 3 | 0.6260514 | 17.03573 | 137402.401 | 97.42 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3825356 | 10.40932 | 83956.860 | 99.21 |
| ^3B2 | 2 | 0.4747800 | 12.91942 | 104202.163 | 99.44 |
| ^3B2 | 3 | 0.6047813 | 16.45694 | 132734.159 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6199044 | 16.86846 | 136053.291 | 97.59 |
| ^1A2 | 2 | 0.6223924 | 16.93616 | 136599.338 | 97.72 |
| ^1A2 | 3 | 0.6921565 | 18.83454 | 151910.800 | 97.94 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6001591 | 16.33116 | 131719.688 | 99.38 |
| ^3A2 | 2 | 0.6242133 | 16.98571 | 136998.973 | 99.28 |
| ^3A2 | 3 | 0.6580227 | 17.90571 | 144419.287 | 99.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.2936541205
2 ^1A1 -458.2547765456
3 ^1A1 -458.2106984460
1 ^3A1 -458.3159206890
2 ^3A1 -458.2983306838
3 ^3A1 -458.2745225087
1 ^1B1 -458.4798184674
2 ^1B1 -458.3599219670
3 ^1B1 -458.2486295260
1 ^3B1 -458.4921453289
2 ^3B1 -458.3999009385
3 ^3B1 -458.2698995988
1 ^1B2 -458.4798184674
2 ^1B2 -458.3599219670
3 ^1B2 -458.2486295260
1 ^3B2 -458.4921453289
2 ^3B2 -458.3999009385
3 ^3B2 -458.2698995988
1 ^1A2 -458.2547765232
2 ^1A2 -458.2522885462
3 ^1A2 -458.1825243944
1 ^3A2 -458.2745218708
2 ^3A2 -458.2504676752
3 ^3A2 -458.2166582390
Total SCF energy: -458.6218185726
Total RSTAR energy: -458.8746809332
Total CCSD energy: -458.8920132788
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5736806 | 15.61064 | 125908.339 | 94.13 |
| ^1A1 | 2 | 0.6151504 | 16.73909 | 135009.905 | 96.97 |
| ^1A1 | 3 | 0.6569533 | 17.87661 | 144184.585 | 95.51 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5546421 | 15.09258 | 121729.876 | 98.84 |
| ^3A1 | 2 | 0.5722706 | 15.57228 | 125598.884 | 99.05 |
| ^3A1 | 3 | 0.5971396 | 16.24900 | 131056.995 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3930921 | 10.69658 | 86273.733 | 96.51 |
| ^1B1 | 2 | 0.5105541 | 13.89288 | 112053.668 | 96.60 |
| ^1B1 | 3 | 0.6206144 | 16.88778 | 136209.106 | 96.10 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3809417 | 10.36595 | 83607.042 | 99.04 |
| ^3B1 | 2 | 0.4719441 | 12.84225 | 103579.767 | 99.23 |
| ^3B1 | 3 | 0.6006268 | 16.34389 | 131822.354 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3930921 | 10.69658 | 86273.733 | 96.51 |
| ^1B2 | 2 | 0.5105541 | 13.89288 | 112053.668 | 96.60 |
| ^1B2 | 3 | 0.6206144 | 16.88778 | 136209.106 | 96.10 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3809417 | 10.36595 | 83607.042 | 99.04 |
| ^3B2 | 2 | 0.4719441 | 12.84225 | 103579.767 | 99.23 |
| ^3B2 | 3 | 0.6006268 | 16.34389 | 131822.354 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6151505 | 16.73910 | 135009.929 | 96.33 |
| ^1A2 | 2 | 0.6174318 | 16.80117 | 135510.616 | 96.53 |
| ^1A2 | 3 | 0.6845197 | 18.62673 | 150234.701 | 96.50 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5971396 | 16.24899 | 131056.987 | 99.16 |
| ^3A2 | 2 | 0.6186922 | 16.83547 | 135787.243 | 98.94 |
| ^3A2 | 3 | 0.6538156 | 17.79123 | 143495.935 | 99.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.3183326713
2 ^1A1 -458.2768628848
3 ^1A1 -458.2350599645
1 ^3A1 -458.3373711469
2 ^3A1 -458.3197426505
3 ^3A1 -458.2948736688
1 ^1B1 -458.4989212263
2 ^1B1 -458.3814591971
3 ^1B1 -458.2713989208
1 ^3B1 -458.5110715611
2 ^3B1 -458.4200691321
3 ^3B1 -458.2913864339
1 ^1B2 -458.4989212263
2 ^1B2 -458.3814591971
3 ^1B2 -458.2713989208
1 ^3B2 -458.5110715611
2 ^3B2 -458.4200691321
3 ^3B2 -458.2913864339
1 ^1A2 -458.2768627743
2 ^1A2 -458.2745814764
3 ^1A2 -458.2074936091
1 ^3A2 -458.2948737035
2 ^3A2 -458.2733210698
3 ^3A2 -458.2381976868
Total SCF energy: -458.6218185726
Total RSTAR energy: -458.8920132788
Total CC3 energy: -458.9001094797
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5709057 | 15.53514 | 125299.325 | 92.71 |
| ^1A1 | 2 | 0.6133440 | 16.68994 | 134613.437 | 96.49 |
| ^1A1 | 3 | 0.6547102 | 17.81557 | 143692.277 | 94.67 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5532647 | 15.05510 | 121427.574 | 98.52 |
| ^3A1 | 2 | 0.5713391 | 15.54693 | 125394.446 | 98.90 |
| ^3A1 | 3 | 0.5959117 | 16.21558 | 130787.496 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3912970 | 10.64773 | 85879.766 | 95.91 |
| ^1B1 | 2 | 0.5091184 | 13.85382 | 111738.567 | 96.15 |
| ^1B1 | 3 | 0.6188392 | 16.83947 | 135819.500 | 95.48 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3796149 | 10.32985 | 83315.840 | 98.87 |
| ^3B1 | 2 | 0.4713449 | 12.82595 | 103448.249 | 99.13 |
| ^3B1 | 3 | 0.5993344 | 16.30872 | 131538.688 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3912970 | 10.64773 | 85879.766 | 95.91 |
| ^1B2 | 2 | 0.5091184 | 13.85382 | 111738.567 | 96.15 |
| ^1B2 | 3 | 0.6188392 | 16.83947 | 135819.500 | 95.48 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3796149 | 10.32985 | 83315.840 | 98.87 |
| ^3B2 | 2 | 0.4713449 | 12.82595 | 103448.249 | 99.13 |
| ^3B2 | 3 | 0.5993344 | 16.30872 | 131538.688 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6133423 | 16.68989 | 134613.074 | 95.73 |
| ^1A2 | 2 | 0.6157995 | 16.75676 | 135152.370 | 95.98 |
| ^1A2 | 3 | 0.6839164 | 18.61031 | 150102.295 | 96.15 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5958962 | 16.21516 | 130784.100 | 99.02 |
| ^3A2 | 2 | 0.6172453 | 16.79610 | 135469.693 | 98.75 |
| ^3A2 | 3 | 0.6537648 | 17.78984 | 143484.782 | 99.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.3292037429
2 ^1A1 -458.2867655258
3 ^1A1 -458.2453992874
1 ^3A1 -458.3468447401
2 ^3A1 -458.3287703378
3 ^3A1 -458.3041977957
1 ^1B1 -458.5088124693
2 ^1B1 -458.3909911024
3 ^1B1 -458.2812702990
1 ^3B1 -458.5204945785
2 ^3B1 -458.4287645706
3 ^3B1 -458.3007751146
1 ^1B2 -458.5088124693
2 ^1B2 -458.3909911024
3 ^1B2 -458.2812702990
1 ^3B2 -458.5204945785
2 ^3B2 -458.4287645706
3 ^3B2 -458.3007751146
1 ^1A2 -458.2867671813
2 ^1A2 -458.2843099679
3 ^1A2 -458.2161930932
1 ^3A2 -458.3042132685
2 ^3A2 -458.2828641348
3 ^3A2 -458.2463447022
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 4068.730 1030.533
Date and time (Linux) : Thu Jan 16 09:07:17 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 7 minutes 49 seconds
Total wall time used in DALTON: 17 minutes 11 seconds
Date and time (Linux) : Thu Jan 16 09:07:17 2020
Host name : nazare094.cluster
Reference in New Issue Copy Permalink