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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) : Wed Oct 9 15:36:07 2019
Host name : nazare065.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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
----------------------------
9 : 0.00000000 0.00000000 0.44025908 Isotope 1
5 : 0.00000000 0.00000000 -0.75974092 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
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
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-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
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
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.7597409172
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4402590828
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ 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: F B 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.810664 0.000000 1.000000 0.000000
IC 2.810664 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 179807.69 MHz ( 5.997739 cm-1)
@ Nuclear repulsion energy : 37.500000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B pz 6
5 B pz 9
6 B dxx 10
7 B dyy 13
8 B dzz 15
9 F s 16
10 F s 17
11 F s 18
12 F pz 21
13 F pz 24
14 F dxx 25
15 F dyy 28
16 F dzz 30
Symmetry B1 ( 2)
17 B px 4
18 B px 7
19 B dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 B py 5
24 B py 8
25 B dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 B dxy 11
30 F dxy 26
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 0.16362716 0.41589873 1.38728882
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.05 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: 6 2 2 0
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
-26.396559 -7.903953 -1.761153 -0.722407 -0.299380
-0.101648
Huckel EWMO eigenvalues for symmetry : 2
-0.858140 -0.181760
Huckel EWMO eigenvalues for symmetry : 3
-0.858140 -0.181760
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:36:07 2019
Host name : nazare065.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 14
@ 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 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 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 -120.759441102 5.22D+00 -1.21D+02 5 1 1 0
Virial theorem: -V/T = 1.943362
@ MULPOP B -0.29; F 0.29;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -121.689545901 1.59D+00 -9.30D-01 5 1 1 0
Virial theorem: -V/T = 1.906658
@ MULPOP B -0.78; F 0.78;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -121.767529062 3.39D-01 -7.80D-02 5 1 1 0
Virial theorem: -V/T = 1.928925
@ MULPOP B -1.15; F 1.15;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -121.774176308 6.53D-02 -6.65D-03 5 1 1 0
Virial theorem: -V/T = 1.926139
@ MULPOP B -1.14; F 1.14;
-----------------------------------------------------------------------------
@ 5 -121.774620095 1.44D-02 -4.44D-04 5 1 1 0
Virial theorem: -V/T = 1.926302
@ MULPOP B -1.16; F 1.16;
-----------------------------------------------------------------------------
@ 6 -121.774656041 2.83D-03 -3.59D-05 5 1 1 0
Virial theorem: -V/T = 1.926245
@ MULPOP B -1.17; F 1.17;
-----------------------------------------------------------------------------
@ 7 -121.774657447 4.92D-04 -1.41D-06 5 1 1 0
Virial theorem: -V/T = 1.926261
@ MULPOP B -1.17; F 1.17;
-----------------------------------------------------------------------------
@ 8 -121.774657487 5.65D-05 -3.97D-08 5 1 1 0
Virial theorem: -V/T = 1.926257
@ MULPOP B -1.17; F 1.17;
-----------------------------------------------------------------------------
@ 9 -121.774657487 4.74D-06 -3.44D-10 5 1 1 0
Virial theorem: -V/T = 1.926257
@ MULPOP B -1.17; F 1.17;
-----------------------------------------------------------------------------
@ 10 -121.774657487 5.55D-07 -1.90D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -121.774657486915 5.55D-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 : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.53384975 -7.88782159 -1.90205937 -0.94648548 -0.33976984
0.22384102 0.43141179 0.88047523 0.99275850 1.51974282
1.67145342 2.49820486 3.83690073 4.22430178 7.49946712
8.16596116
2 B1 -1.14607253 0.19844375 0.67114169 1.26960447 1.54626474
4.50193374
3 B2 -1.14607253 0.19844375 0.67114169 1.26960447 1.54626474
4.50193374
4 A2 0.88047523 3.83690073
E(LUMO) : 0.19844375 au (symmetry 3)
- E(HOMO) : -0.33976984 au (symmetry 1)
------------------------------------------
gap : 0.53821359 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -121.774657486915
@ Nuclear repulsion: 37.500000000000
@ Electronic energy: -159.274657486915
@ Final gradient norm: 0.000000555443
Date and time (Linux) : Wed Oct 9 15:36:07 2019
Host name : nazare065.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0015 -1.0039 0.0478 0.0024 0.0413 0.0540 -0.0454
2 B :s 0.0039 -0.1073 -0.9314 0.9748 -0.5099 0.2213 -0.5928
3 B :s -0.0008 0.0702 0.5531 -0.6495 -0.3828 -1.2718 2.1147
4 B :pz 0.0028 -0.0605 -0.6373 0.8802 0.5315 -0.2714 0.9731
5 B :pz -0.0014 0.0299 0.3221 -0.4625 -0.0902 -0.9619 -1.1519
6 B :dxx -0.0009 -0.0012 0.0143 -0.0060 -0.0056 0.0935 -0.2602
7 B :dyy -0.0009 -0.0012 0.0143 -0.0060 -0.0056 0.0935 -0.2602
8 B :dzz -0.0002 -0.0099 -0.0600 0.0833 0.0422 -0.0008 -0.2725
9 F :s -1.0022 0.0110 -0.0090 0.0192 0.0166 -0.0053 0.0002
10 F :s -0.0143 -0.0918 -1.0713 0.0187 0.2428 0.2093 0.0796
11 F :s 0.0061 0.1294 0.7462 -0.9459 -0.1272 0.7727 -0.5221
12 F :pz 0.0068 0.0787 0.2037 -1.0994 -0.0246 0.1351 -0.0347
13 F :pz -0.0046 -0.0581 -0.1863 0.2962 0.0971 0.1210 0.5142
14 F :dxx 0.0016 0.0050 -0.0031 -0.0032 -0.0074 -0.0116 0.0017
15 F :dyy 0.0016 0.0050 -0.0031 -0.0032 -0.0074 -0.0116 0.0017
16 F :dzz 0.0004 -0.0101 -0.0167 0.0166 0.0182 0.0007 -0.0167
Orbital 8 9 10 11 12 13 14
1 B :s 0.0000 -0.2914 0.9697 0.0730 0.7390 0.0000 -1.2275
2 B :s 0.0000 -1.6205 4.4403 1.5174 2.5792 0.0000 -5.5361
3 B :s -0.0000 0.4646 -2.7430 0.7901 -2.1347 -0.0000 2.9624
4 B :pz 0.0000 -0.0768 -0.9390 -0.3983 -1.0715 0.0000 -3.4837
5 B :pz -0.0000 -0.3765 -0.1980 0.2968 0.6698 -0.0000 1.6087
6 B :dxx -0.4929 0.4426 -0.1435 -0.5927 0.4913 0.1542 0.3647
7 B :dyy 0.4929 0.4426 -0.1435 -0.5927 0.4913 -0.1542 0.3647
8 B :dzz -0.0000 -0.5346 -0.9928 -0.8777 -0.3255 -0.0000 -0.4406
9 F :s -0.0000 -0.0223 -0.1032 0.1389 0.8724 -0.0000 0.4628
10 F :s 0.0000 -0.2969 -0.6141 0.7236 3.2309 0.0000 1.7387
11 F :s -0.0000 1.4170 1.1447 -0.5468 -4.4641 -0.0000 1.7608
12 F :pz 0.0000 0.4193 -0.8204 0.7608 -0.5291 0.0000 -0.8277
13 F :pz 0.0000 -0.1823 2.5604 -0.6061 1.8171 0.0000 0.5838
14 F :dxx -0.0260 0.0132 -0.0463 0.0632 0.0349 -0.5158 0.2632
15 F :dyy 0.0260 0.0132 -0.0463 0.0632 0.0349 0.5158 0.2632
16 F :dzz -0.0000 -0.0203 0.0369 -0.0170 0.3691 -0.0000 -0.4940
Orbital 15
1 B :s -5.2670
2 B :s -16.9111
3 B :s 9.7399
4 B :pz -5.2552
5 B :pz 2.6705
6 B :dxx 0.4189
7 B :dyy 0.4189
8 B :dzz 0.0934
9 F :s 0.1117
10 F :s 1.0923
11 F :s 7.9418
12 F :pz -0.9128
13 F :pz -2.5197
14 F :dxx -0.4589
15 F :dyy -0.4589
16 F :dzz 0.0757
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px 0.5396 -0.0949 1.6705 1.6430 1.9512 2.4064
2 B :px -0.2670 -1.0621 -1.2627 -0.1623 -0.9294 -1.0660
3 B :dxz 0.1171 -0.0505 -0.4202 1.0364 1.4458 0.8934
4 F :px 0.9751 0.2898 -0.3272 0.8220 -1.0507 -0.0643
5 F :px -0.3295 0.1940 -0.1436 -2.8784 -0.6382 -1.6315
6 F :dxz -0.0624 -0.0158 -0.0363 -0.0605 -0.0385 1.1992
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py 0.5396 -0.0949 1.6705 1.6430 1.9512 2.4064
2 B :py -0.2670 -1.0621 -1.2627 -0.1623 -0.9294 -1.0660
3 B :dyz 0.1171 -0.0505 -0.4202 1.0364 1.4458 0.8934
4 F :py 0.9751 0.2898 -0.3272 0.8220 -1.0507 -0.0643
5 F :py -0.3295 0.1940 -0.1436 -2.8784 -0.6382 -1.6315
6 F :dyz -0.0624 -0.0158 -0.0363 -0.0605 -0.0385 1.1992
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9857 -0.3085
2 F :dxy -0.0520 1.0315
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 15:36:07 2019
Host name : nazare065.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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.5338
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8878
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -121.9911052662826307
Iter. 1: Coupled cluster CC2 energy : -121.9910298616971431
Iter. 2: Coupled cluster CC2 energy : -121.9921101145488365
Iter. 3: Coupled cluster CC2 energy : -121.9922311772233456
Iter. 4: Coupled cluster CC2 energy : -121.9922107381976701
Iter. 5: Coupled cluster CC2 energy : -121.9922096353227801
Iter. 6: Coupled cluster CC2 energy : -121.9922101605591962
Iter. 7: Coupled cluster CC2 energy : -121.9922102071632963
Iter. 8: Coupled cluster CC2 energy : -121.9922101992297598
CC2 energy converged to within 0.10D-07 is -121.992210199230
Final 2-norm of the CC vector function: 1.18694882D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -121.7746574869
Total MP2 energy: -121.9911052663
Total CC2 energy: -121.9922101992
+--------------------------------------------+
! 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: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3320403196 9.0352767093
2 0.5323677940 14.4864645844
3 0.7553544078 20.5542390042
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.660169879648379
@@ 1 2 -121.459842405199495
@@ 1 3 -121.236855791471172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9975 %
Double Excitation Contribution : 2.0025 %
||T1||/||T2|| : 6.9956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.988659 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.054573 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.085828 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.033950 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.036581 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.036581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.197987
Printed all double excitations greater than 0.028302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7303 %
Double Excitation Contribution : 1.2697 %
||T1||/||T2|| : 8.8180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.987796 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.059548 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.039057 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.026036 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.039054 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.026036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198726
Printed all double excitations greater than 0.022536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1698 %
Double Excitation Contribution : 3.8302 %
||T1||/||T2|| : 5.0108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | -0.968140 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.058454 |
| 1 1 1 1 | 4 1 2 2 | 15 12 | 117 | 0.042312 |
| 1 1 1 1 | 5 1 2 2 | 16 12 | 132 | -0.043209 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | -0.058764 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | -0.050197 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | -0.047466 |
| 2 1 2 1 | 4 1 1 2 | 37 12 | 678 | 0.043191 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | -0.050192 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | -0.047466 |
| 3 1 3 1 | 4 1 1 2 | 42 12 | 873 | 0.043192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196132
Printed all double excitations greater than 0.039142
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3084761660 8.3940634735
2 0.4240553217 11.5391322849
3 0.7262503440 19.7622771426
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.683734033199315
@@ 1 2 -121.568154877536841
@@ 1 3 -121.265959855251282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5913 %
Double Excitation Contribution (+/-): 0.0785 % / 0.3302 %
||T1||/||T2|| : 15.6099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.992188 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.032220 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.023025 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.017792 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.017792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199591
Printed all double excitations greater than 0.012786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8429 %
Double Excitation Contribution (+/-): 0.0281 % / 0.1290 %
||T1||/||T2|| : 25.2102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.993757 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.012842 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.009018 |
| 1 1 1 1 | 5 2 3 3 | 27 24 | (-) 375 | -0.008721 |
| 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | -0.008997 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.011651 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.011651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199843
Printed all double excitations greater than 0.007927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7395 %
Double Excitation Contribution (+/-): 0.4512 % / 0.8093 %
||T1||/||T2|| : 8.8507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.979732 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 5 1 2 2 | 16 12 | (-) 132 | 0.023397 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.024150 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.028635 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.024969 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | 0.023423 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.024969 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | 0.023423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198736
Printed all double excitations greater than 0.022454
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.481
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3111734570 8.4674604934
2 0.6725533317 18.3011071099
3 0.7390589709 20.1108176117
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.681036742264979
@@ 2 2 -121.319656867555793
@@ 2 3 -121.253151228302187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6896 %
Double Excitation Contribution : 2.3104 %
||T1||/||T2|| : 6.5025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.987262 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.059589 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.099013 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.049387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197676
Printed all double excitations greater than 0.030400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1105 %
Double Excitation Contribution : 1.8895 %
||T1||/||T2|| : 7.2059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.985924 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.043952 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.067209 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.047516 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | -0.036704 |
| 2 3 3 1 | 1 3 1 2 | 12 8 | 1328 | -0.036704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198102
Printed all double excitations greater than 0.027491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9620 %
Double Excitation Contribution : 4.0380 %
||T1||/||T2|| : 4.8749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.965913 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.055272 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.058061 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.053973 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.043017 |
| 2 1 1 1 | 5 10 1 1 | 5 10 | 257 | 0.045819 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.061360 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.044045 |
| 4 1 3 1 | 2 9 1 1 | 28 9 | 252 | 0.046697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195920
Printed all double excitations greater than 0.040189
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2439067823 6.6370411648
2 0.5680130617 15.4564216573
3 0.7318529553 19.9147319512
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.748303416922724
@@ 2 2 -121.424197137564434
@@ 2 3 -121.260357243955170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7389 %
Double Excitation Contribution (+/-): 0.0419 % / 0.2192 %
||T1||/||T2|| : 19.5465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.977073 |
| 2 1 | 2 3 | 12 | | -0.200265 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.010924 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.026150 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.013739 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.010500 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.011508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199739
Printed all double excitations greater than 0.010219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7830 %
Double Excitation Contribution (+/-): 0.0480 % / 0.1690 %
||T1||/||T2|| : 21.4442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.978242 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.009397 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.014161 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.011923 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.010524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199783
Printed all double excitations greater than 0.009316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5294 %
Double Excitation Contribution (+/-): 0.4869 % / 0.9837 %
||T1||/||T2|| : 8.1852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.972924 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.027115 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.028698 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.026942 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.025310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198524
Printed all double excitations greater than 0.024254
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.481
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3111734570 8.4674604934
2 0.6725533317 18.3011071099
3 0.7390589709 20.1108176117
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.681036742264979
@@ 3 2 -121.319656867555793
@@ 3 3 -121.253151228302187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6896 %
Double Excitation Contribution : 2.3104 %
||T1||/||T2|| : 6.5025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.987262 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.059589 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.099013 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.049387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197676
Printed all double excitations greater than 0.030400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1105 %
Double Excitation Contribution : 1.8895 %
||T1||/||T2|| : 7.2059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.985924 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.043952 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.067209 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.047516 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | 0.036704 |
| 2 2 3 1 | 1 3 1 2 | 12 8 | 1328 | -0.036704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198102
Printed all double excitations greater than 0.027491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9620 %
Double Excitation Contribution : 4.0380 %
||T1||/||T2|| : 4.8749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.965913 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.055272 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.058061 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.061360 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.044045 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | 257 | 0.046697 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.053973 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.043017 |
| 1 1 3 1 | 11 9 1 1 | 28 9 | 252 | 0.045819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195920
Printed all double excitations greater than 0.040189
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2439067823 6.6370411648
2 0.5680130617 15.4564216573
3 0.7318529553 19.9147319512
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.748303416922724
@@ 3 2 -121.424197137564448
@@ 3 3 -121.260357243955170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7389 %
Double Excitation Contribution (+/-): 0.0419 % / 0.2192 %
||T1||/||T2|| : 19.5465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.977073 |
| 3 1 | 2 3 | 12 | | -0.200265 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.010924 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.026150 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.013739 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.011508 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.010500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199739
Printed all double excitations greater than 0.010219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7830 %
Double Excitation Contribution (+/-): 0.0480 % / 0.1690 %
||T1||/||T2|| : 21.4442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.978242 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.009397 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.014161 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.011923 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.010524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199783
Printed all double excitations greater than 0.009316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5294 %
Double Excitation Contribution (+/-): 0.4869 % / 0.9837 %
||T1||/||T2|| : 8.1852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.972924 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.027115 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.028698 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.025310 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.026942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198524
Printed all double excitations greater than 0.024254
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.307
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8702958441 23.6819545889
2 0.9635391010 26.2192326788
3 0.9666498041 26.3038792161
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.121914355175960
@@ 4 2 -121.028671098224464
@@ 4 3 -121.025560395121133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.6820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4305 %
Double Excitation Contribution : 7.5695 %
||T1||/||T2|| : 3.4944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.960193 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.238196 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.059258 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.059255 |
| 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | -0.056954 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | 982 | 0.058029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.192282
Printed all double excitations greater than 0.055025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4616 %
Double Excitation Contribution : 5.5384 %
||T1||/||T2|| : 4.1298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.676085 |
| 3 2 | 1 1 | 7 | | 0.676013 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.142776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194383
Printed all double excitations greater than 0.047068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4603 %
Double Excitation Contribution : 3.5397 %
||T1||/||T2|| : 5.2202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.683682 |
| 3 2 | 1 1 | 7 | | 0.683775 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.045569 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.045570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196428
Printed all double excitations greater than 0.037628
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8218052586 22.3624586378
2 0.9557093800 26.0061751326
3 0.9633310821 26.2135721974
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.170404940619164
@@ 4 2 -121.036500819217991
@@ 4 3 -121.028879117094604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8178 %
Double Excitation Contribution (+/-): 0.0353 % / 0.1469 %
||T1||/||T2|| : 23.4081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.987200 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.013131 |
| 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.014250 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | -0.013870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199818
Printed all double excitations greater than 0.008536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8154 %
Double Excitation Contribution (+/-): 0.3576 % / 0.8269 %
||T1||/||T2|| : 9.1335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.680205 |
| 3 2 | 1 1 | 7 | | 0.680095 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.022185 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.022177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.198812
Printed all double excitations greater than 0.021767
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8792 %
Double Excitation Contribution (+/-): 0.3911 % / 1.7297 %
||T1||/||T2|| : 6.7936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.688340 |
| 3 2 | 1 1 | 7 | | 0.688592 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.091340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197868
Printed all double excitations greater than 0.029126
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -121.9922101992297598
Iter. 1: Coupled cluster CCSD energy : -122.0007959992793900
Iter. 2: Coupled cluster CCSD energy : -122.0046758440322492
Iter. 3: Coupled cluster CCSD energy : -122.0045702570084671
Iter. 4: Coupled cluster CCSD energy : -122.0045670778193170
Iter. 5: Coupled cluster CCSD energy : -122.0045661643664801
Iter. 6: Coupled cluster CCSD energy : -122.0045641838083981
Iter. 7: Coupled cluster CCSD energy : -122.0045642732026181
Iter. 8: Coupled cluster CCSD energy : -122.0045642958113490
Iter. 9: Coupled cluster CCSD energy : -122.0045642931876841
CCSD energy converged to within 0.10D-07 is -122.004564293188
Final 2-norm of the CC vector function: 4.76869174D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -121.7746574869
Total RSTAR energy: -121.9922101992
Total CCSD energy: -122.0045642932
+--------------------------------------------+
! 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: 1937
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 0.3305770125 8.9954580990
2 0.5275392603 14.3550734971
3 0.7398162174 20.1314233362
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.673987280654373
@@ 1 2 -121.477025032916274
@@ 1 3 -121.264748075796390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4265 %
Double Excitation Contribution : 3.5735 %
||T1||/||T2|| : 5.1946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.980729 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.062938 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.124409 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.060224 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.045597 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.045597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.196394
Printed all double excitations greater than 0.037807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8359 %
Double Excitation Contribution : 3.1641 %
||T1||/||T2|| : 5.5321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.978386 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.101519 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.070496 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.049206 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.070496 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.049206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.196810
Printed all double excitations greater than 0.035576
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5877 %
Double Excitation Contribution : 94.4123 %
||T1||/||T2|| : 0.2433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.124379 |
| 1 1 | 4 3 | 26 | | -0.144607 |
| 2 2 | 1 1 | 34 | | 0.093249 |
| 3 3 | 1 1 | 39 | | 0.093260 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.572408 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.339590 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.572485 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.339639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.047277
Printed all double excitations greater than 0.194332
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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 0.3091145928 8.4114359497
2 0.4277892668 11.6407380986
3 0.7304757100 19.8772552007
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.695449700384458
@@ 1 2 -121.576775026430212
@@ 1 3 -121.274088583192508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2865 %
Double Excitation Contribution (+/-): 0.0843 % / 0.6292 %
||T1||/||T2|| : 11.7965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.990961 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.049339 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.032910 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.022907 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.022907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.016894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6610 %
Double Excitation Contribution (+/-): 0.0305 % / 0.3085 %
||T1||/||T2|| : 17.1460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.993019 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.023288 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.014080 |
| 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | -0.011920 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.022743 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.022743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199661
Printed all double excitations greater than 0.011645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6506 %
Double Excitation Contribution (+/-): 0.4249 % / 0.9245 %
||T1||/||T2|| : 8.5503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.978660 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.033155 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.039096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.023233
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.3070251008 8.3545779805
2 0.6645883221 18.0843681738
3 0.7464569448 20.3121267225
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.697539192369376
@@ 2 2 -121.339975971098397
@@ 2 3 -121.258107348337830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2686 %
Double Excitation Contribution : 4.7314 %
||T1||/||T2|| : 4.4873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.974921 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.077858 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.155109 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.076352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.195211
Printed all double excitations greater than 0.043503
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5806 %
Double Excitation Contribution : 7.4194 %
||T1||/||T2|| : 3.5324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.956581 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.088508 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.173129 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.119152 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | -0.056158 |
| 2 3 3 1 | 1 3 1 2 | 12 8 | 1328 | -0.056158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.192438
Printed all double excitations greater than 0.054477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6309 %
Double Excitation Contribution : 5.3691 %
||T1||/||T2|| : 4.1982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.956094 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.078575 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.091444 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.053906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.194557
Printed all double excitations greater than 0.046343
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.2462867347 6.7018029628
2 0.5701430721 15.5143821894
3 0.7364346723 20.0394068125
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.758277558520462
@@ 2 2 -121.434421221091952
@@ 2 3 -121.268129620925890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5020 %
Double Excitation Contribution (+/-): 0.0434 % / 0.4546 %
||T1||/||T2|| : 14.1347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.976724 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.017898 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.043111 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022615 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.015015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199501
Printed all double excitations greater than 0.014114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4881 %
Double Excitation Contribution (+/-): 0.0597 % / 0.4522 %
||T1||/||T2|| : 13.9408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.978315 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.016632 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.014370 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.032319 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.025313 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.018765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199487
Printed all double excitations greater than 0.014310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5494 %
Double Excitation Contribution (+/-): 0.4274 % / 3.0232 %
||T1||/||T2|| : 5.2897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.959458 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.038224 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.123043 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.044378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196519
Printed all double excitations greater than 0.037152
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.3070251008 8.3545779805
2 0.6645883221 18.0843681738
3 0.7464569448 20.3121267225
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.697539192369376
@@ 3 2 -121.339975971098397
@@ 3 3 -121.258107348337830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2686 %
Double Excitation Contribution : 4.7314 %
||T1||/||T2|| : 4.4873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.974921 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.077858 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.155109 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.076352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.195211
Printed all double excitations greater than 0.043503
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5806 %
Double Excitation Contribution : 7.4194 %
||T1||/||T2|| : 3.5324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.956581 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.088508 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.173129 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.119152 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | 0.056158 |
| 2 2 3 1 | 1 3 1 2 | 12 8 | 1328 | -0.056158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.192438
Printed all double excitations greater than 0.054477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6309 %
Double Excitation Contribution : 5.3691 %
||T1||/||T2|| : 4.1982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.956094 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.078575 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.053906 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.091444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.194557
Printed all double excitations greater than 0.046343
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.2462867347 6.7018029628
2 0.5701430721 15.5143821894
3 0.7364346723 20.0394068125
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.758277558520462
@@ 3 2 -121.434421221091952
@@ 3 3 -121.268129620925890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5020 %
Double Excitation Contribution (+/-): 0.0434 % / 0.4546 %
||T1||/||T2|| : 14.1347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.976724 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.017898 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.043111 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022615 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.015015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199501
Printed all double excitations greater than 0.014114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4881 %
Double Excitation Contribution (+/-): 0.0597 % / 0.4522 %
||T1||/||T2|| : 13.9408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.978315 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.016632 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.014370 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.032319 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.025313 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.018765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199487
Printed all double excitations greater than 0.014310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5494 %
Double Excitation Contribution (+/-): 0.4274 % / 3.0232 %
||T1||/||T2|| : 5.2897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.959458 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.038224 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.123043 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.044378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196519
Printed all double excitations greater than 0.037152
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
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 0.6947456042 18.9049895634
2 0.8858926917 24.1063664021
3 0.9132777738 24.8515523945
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.309818689011308
@@ 4 2 -121.118671601508026
@@ 4 3 -121.091286519343072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2586 %
Double Excitation Contribution : 88.7414 %
||T1||/||T2|| : 0.3562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.074206 |
| 3 2 | 1 1 | 7 | | -0.074206 |
| 4 1 | 1 3 | 5 | | -0.317637 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.847342 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.281287 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.281287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.067108
Printed all double excitations greater than 0.188405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9615 %
Double Excitation Contribution : 23.0385 %
||T1||/||T2|| : 1.8277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.873564 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.376646 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.106456 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.106457 |
| 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | -0.177589 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | -0.114073 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | 982 | 0.101599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.175455
Printed all double excitations greater than 0.095997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.7093 %
Double Excitation Contribution : 84.2907 %
||T1||/||T2|| : 0.4317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.279302 |
| 3 2 | 1 1 | 7 | | -0.279302 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.644100 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.644100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.079270
Printed all double excitations greater than 0.183620
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
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 0.6852929176 18.6477688782
2 0.8233127303 22.4034790287
3 0.9186962246 24.9989959395
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.319271375548567
@@ 4 2 -121.181251562902986
@@ 4 3 -121.085868068601059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9461 %
Double Excitation Contribution (+/-): 0.2234 % / 94.8305 %
||T1||/||T2|| : 0.2281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.154272 |
| 3 2 | 1 1 | 7 | | -0.154272 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.894920 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.261339 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.261339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.044480
Printed all double excitations greater than 0.194991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4978 %
Double Excitation Contribution (+/-): 0.0484 % / 0.4538 %
||T1||/||T2|| : 14.0753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.987382 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.016513 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.016513 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.026197 |
| 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.029417 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | -0.024683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199497
Printed all double excitations greater than 0.014174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.5457 %
Double Excitation Contribution (+/-): 0.3403 % / 39.1140 %
||T1||/||T2|| : 1.2388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.544222 |
| 3 2 | 1 1 | 7 | | 0.544222 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.436005 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.436005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.155622
Printed all double excitations greater than 0.125625
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -122.0045642931876841
Iter. 1: Coupled cluster CC3 energy : -122.0078345558051183
Iter. 2: Coupled cluster CC3 energy : -122.0078623362827130
Iter. 3: Coupled cluster CC3 energy : -122.0079712830268761
Iter. 4: Coupled cluster CC3 energy : -122.0079787312145498
Iter. 5: Coupled cluster CC3 energy : -122.0079768797250637
Iter. 6: Coupled cluster CC3 energy : -122.0079766185975387
Iter. 7: Coupled cluster CC3 energy : -122.0079766560197356
Iter. 8: Coupled cluster CC3 energy : -122.0079766548073508
CC3 energy converged to within 0.10D-07 is -122.007976654807
Final 2-norm of the CC vector function: 5.23031941D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -121.7746574869
Total RSTAR energy: -122.0045642932
Total CC3 energy: -122.0079766548
+--------------------------------------------+
! 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: 1937
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= 0.739816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3303570863 8.9894736029
2 0.5261883089 14.3183122405
3 0.7046304310 19.1739693836
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.677619568467350
@@ 1 2 -121.481788345897172
@@ 1 3 -121.303346223819716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9585 %
Double Excitation Contribution : 4.0415 %
||T1||/||T2|| : 4.8727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.978361 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.071361 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.130787 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.061677 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.049238 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.049238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.195917
Printed all double excitations greater than 0.040207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4165 %
Double Excitation Contribution : 3.5835 %
||T1||/||T2|| : 5.1871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.976554 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.102642 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.080425 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.050908 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.080421 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.050908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.196384
Printed all double excitations greater than 0.037860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4585 %
Double Excitation Contribution : 94.5415 %
||T1||/||T2|| : 0.2403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.153788 |
| 1 1 | 4 3 | 26 | | -0.130827 |
| 2 2 | 1 1 | 34 | | 0.077402 |
| 3 3 | 1 1 | 39 | | 0.077436 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.575675 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.327571 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.575918 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.327715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.046727
Printed all double excitations greater than 0.194465
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= 0.704630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330372 8.989889
2 0.526209 14.318879
3 0.705022 19.184621
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= 0.705022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330372 8.989887
2 0.526209 14.318875
3 0.705018 19.184514
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -121.302958726646878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9635 %
Double Excitation Contribution : 4.0365 %
||T1||/||T2|| : 4.8759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.978387 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.071260 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.130725 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.061676 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.049201 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.049201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.195922
Printed all double excitations greater than 0.040182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4218 %
Double Excitation Contribution : 3.5782 %
||T1||/||T2|| : 5.1911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.976580 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.102634 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.080284 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.050897 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.080283 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.050897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.196389
Printed all double excitations greater than 0.037832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4525 %
Double Excitation Contribution : 94.5475 %
||T1||/||T2|| : 0.2401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.153331 |
| 1 1 | 4 3 | 26 | | -0.130986 |
| 2 2 | 1 1 | 34 | | 0.077518 |
| 3 3 | 1 1 | 39 | | 0.077564 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.575565 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.327822 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.575888 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.328013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.046701
Printed all double excitations greater than 0.194471
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= 0.526209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330441 8.991768
2 0.526311 14.321646
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= 0.526311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330441 8.991767
2 0.526311 14.321645
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -121.481665862325698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9901 %
Double Excitation Contribution : 4.0099 %
||T1||/||T2|| : 4.8927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.978523 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.070735 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.130360 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.061623 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.049025 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.049025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.195949
Printed all double excitations greater than 0.040049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4492 %
Double Excitation Contribution : 3.5508 %
||T1||/||T2|| : 5.2118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.976716 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.102604 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.079605 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.050820 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.079605 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.050820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.196417
Printed all double excitations greater than 0.037687
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330511 8.993655
Converged root to diff. -0.000069 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -121.677465899844080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0157 %
Double Excitation Contribution : 3.9843 %
||T1||/||T2|| : 4.9090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.978653 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.070234 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.130000 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.061563 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.048858 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.048858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.195975
Printed all double excitations greater than 0.039921
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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= 0.730476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3091631830 8.4127581556
2 0.4286089478 11.6630427554
3 0.7341497486 19.9772308774
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.698813471827549
@@ 1 2 -121.579367706969606
@@ 1 3 -121.273826906186670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2110 %
Double Excitation Contribution (+/-): 0.0937 % / 0.6954 %
||T1||/||T2|| : 11.2134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.990387 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.051736 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.033716 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.024641 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.024641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199209
Printed all double excitations greater than 0.017765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6260 %
Double Excitation Contribution (+/-): 0.0342 % / 0.3398 %
||T1||/||T2|| : 16.3202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.992894 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.025003 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.014285 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.023810 |
| 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | -0.012371 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.023810 |
| 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | -0.012371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199626
Printed all double excitations greater than 0.012232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2071 %
Double Excitation Contribution (+/-): 0.5817 % / 1.2112 %
||T1||/||T2|| : 7.4010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.975979 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.042813 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.049618 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.026854 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.026854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198199
Printed all double excitations greater than 0.026780
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= 0.734150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309163 8.412758
2 0.428610 11.663058
3 0.734162 19.977570
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -121.273814461435947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2110 %
Double Excitation Contribution (+/-): 0.0937 % / 0.6954 %
||T1||/||T2|| : 11.2134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.990387 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.051736 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.033716 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.024641 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.024641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199209
Printed all double excitations greater than 0.017765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6260 %
Double Excitation Contribution (+/-): 0.0342 % / 0.3398 %
||T1||/||T2|| : 16.3202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.992894 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.025003 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.014285 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.023810 |
| 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | -0.012371 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.023810 |
| 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | -0.012371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199626
Printed all double excitations greater than 0.012232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2071 %
Double Excitation Contribution (+/-): 0.5817 % / 1.2112 %
||T1||/||T2|| : 7.4010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.975979 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.042813 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.049618 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.026854 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.026854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198199
Printed all double excitations greater than 0.026780
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= 0.428610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309262 8.415447
2 0.428599 11.662771
Converged root to diff. 0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -121.579377676022190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2171 %
Double Excitation Contribution (+/-): 0.0929 % / 0.6899 %
||T1||/||T2|| : 11.2578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.990440 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.051519 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.033660 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.024513 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.024513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199216
Printed all double excitations greater than 0.017696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6285 %
Double Excitation Contribution (+/-): 0.0339 % / 0.3376 %
||T1||/||T2|| : 16.3756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.992905 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.024866 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.014273 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.023756 |
| 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | -0.012311 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.023756 |
| 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | -0.012311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199628
Printed all double excitations greater than 0.012191
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309297 8.416390
Converged root to diff. -0.000035 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -121.698679993810956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2191 %
Double Excitation Contribution (+/-): 0.0927 % / 0.6882 %
||T1||/||T2|| : 11.2723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.990452 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.051449 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.033643 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.024474 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.024474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199218
Printed all double excitations greater than 0.017673
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.746457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3067768073 8.3478215700
2 0.6618246098 18.0091637375
3 0.7451288009 20.2759860860
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.701199847511774
@@ 2 2 -121.346152044985018
@@ 2 3 -121.262847853951214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8287 %
Double Excitation Contribution : 5.1713 %
||T1||/||T2|| : 4.2822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.972685 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086880 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.160778 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.077303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.194760
Printed all double excitations greater than 0.045481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6973 %
Double Excitation Contribution : 9.3027 %
||T1||/||T2|| : 3.1224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.946722 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.131823 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.190086 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.125004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.190470
Printed all double excitations greater than 0.061001
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.9766 %
Double Excitation Contribution : 33.0234 %
||T1||/||T2|| : 1.4241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.796162 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.488113 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.199117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.163678
Printed all double excitations greater than 0.114932
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= 0.745129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306777 8.347831
2 0.661826 18.009211
3 0.745134 20.276117
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -121.262843041259927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8287 %
Double Excitation Contribution : 5.1713 %
||T1||/||T2|| : 4.2822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.972685 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086878 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.160778 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.077302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.194760
Printed all double excitations greater than 0.045481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6975 %
Double Excitation Contribution : 9.3025 %
||T1||/||T2|| : 3.1225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.946724 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.131814 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.190087 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.125005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.190470
Printed all double excitations greater than 0.061000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.9764 %
Double Excitation Contribution : 33.0236 %
||T1||/||T2|| : 1.4241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.796162 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.488116 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.199117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.163678
Printed all double excitations greater than 0.114932
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= 0.661826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306803 8.348537
2 0.661934 18.012149
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= 0.661934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306803 8.348536
2 0.661934 18.012145
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 -121.346042482774990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8409 %
Double Excitation Contribution : 5.1591 %
||T1||/||T2|| : 4.2876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.972748 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086597 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.160629 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.077279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.194773
Printed all double excitations greater than 0.045427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7686 %
Double Excitation Contribution : 9.2314 %
||T1||/||T2|| : 3.1357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.947099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.130151 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.189588 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.124837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.190545
Printed all double excitations greater than 0.060766
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.306803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306901 8.351192
Converged root to diff. -0.000098 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -121.701075976946839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8862 %
Double Excitation Contribution : 5.1138 %
||T1||/||T2|| : 4.3075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.972980 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.085600 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.160076 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.077210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.194819
Printed all double excitations greater than 0.045227
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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= 0.736435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2467552900 6.7145530031
2 0.5691776581 15.4881119383
3 0.7190350475 19.5659389374
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.761221364767493
@@ 2 2 -121.438798996706566
@@ 2 3 -121.288941607327274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4589 %
Double Excitation Contribution (+/-): 0.0476 % / 0.4935 %
||T1||/||T2|| : 13.5575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.976348 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019919 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.044437 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022992 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.016139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4191 %
Double Excitation Contribution (+/-): 0.0693 % / 0.5116 %
||T1||/||T2|| : 13.0818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.977578 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.017743 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.015674 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.035506 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.025949 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.019262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199418
Printed all double excitations greater than 0.015244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.2051 %
Double Excitation Contribution (+/-): 0.3466 % / 58.4483 %
||T1||/||T2|| : 0.8372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.138219 |
| 2 1 | 1 2 | 6 | | 0.607624 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.713369 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.205778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.128382
Printed all double excitations greater than 0.153356
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= 0.719035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246755 6.714539
2 0.569184 15.488297
3 0.719272 19.572377
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= 0.719272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246755 6.714539
2 0.569184 15.488295
3 0.719270 19.572326
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -121.288706886842405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4589 %
Double Excitation Contribution (+/-): 0.0476 % / 0.4934 %
||T1||/||T2|| : 13.5582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.976349 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019903 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.044437 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022992 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.016139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4191 %
Double Excitation Contribution (+/-): 0.0693 % / 0.5115 %
||T1||/||T2|| : 13.0826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.977583 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.017743 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.015674 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.035502 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.025948 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.019262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199418
Printed all double excitations greater than 0.015243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.7013 %
Double Excitation Contribution (+/-): 0.3481 % / 57.9506 %
||T1||/||T2|| : 0.8458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.137905 |
| 2 1 | 1 2 | 6 | | 0.611614 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.710168 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.205022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.129153
Printed all double excitations greater than 0.152707
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= 0.569184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246776 6.715120
2 0.569271 15.490651
Converged root to diff. -0.000087 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -121.438705671316001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4608 %
Double Excitation Contribution (+/-): 0.0474 % / 0.4918 %
||T1||/||T2|| : 13.5813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.976366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019832 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.044375 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022992 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.016093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199460
Printed all double excitations greater than 0.014686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4222 %
Double Excitation Contribution (+/-): 0.0688 % / 0.5091 %
||T1||/||T2|| : 13.1170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.977622 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.017679 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.015615 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.035410 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.025917 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.019250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199421
Printed all double excitations greater than 0.015203
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246820 6.716313
Converged root to diff. -0.000044 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -121.761156673381663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4647 %
Double Excitation Contribution (+/-): 0.0471 % / 0.4882 %
||T1||/||T2|| : 13.6309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.976402 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019642 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.044238 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022968 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.016006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.014633
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.746457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3067768073 8.3478215700
2 0.6618246098 18.0091637375
3 0.7451288009 20.2759860860
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.701199847511774
@@ 3 2 -121.346152044985004
@@ 3 3 -121.262847853951229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8287 %
Double Excitation Contribution : 5.1713 %
||T1||/||T2|| : 4.2822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.972685 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086880 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.160778 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.077303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.194760
Printed all double excitations greater than 0.045481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6973 %
Double Excitation Contribution : 9.3027 %
||T1||/||T2|| : 3.1224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.946722 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.131823 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.190086 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.125004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.190470
Printed all double excitations greater than 0.061001
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.9766 %
Double Excitation Contribution : 33.0234 %
||T1||/||T2|| : 1.4241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.796162 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.488113 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.199117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.163678
Printed all double excitations greater than 0.114932
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= 0.745129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306777 8.347831
2 0.661826 18.009211
3 0.745134 20.276117
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -121.262843041259927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8287 %
Double Excitation Contribution : 5.1713 %
||T1||/||T2|| : 4.2822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.972685 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086878 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.160778 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.077302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.194760
Printed all double excitations greater than 0.045481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6975 %
Double Excitation Contribution : 9.3025 %
||T1||/||T2|| : 3.1225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.946724 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.131814 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.190087 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.125005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.190470
Printed all double excitations greater than 0.061000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.9764 %
Double Excitation Contribution : 33.0236 %
||T1||/||T2|| : 1.4241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.796162 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.488116 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.199117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.163678
Printed all double excitations greater than 0.114932
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= 0.661826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306803 8.348537
2 0.661934 18.012149
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= 0.661934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306803 8.348536
2 0.661934 18.012145
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 -121.346042482774990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8409 %
Double Excitation Contribution : 5.1591 %
||T1||/||T2|| : 4.2876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.972748 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086597 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.160629 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.077279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.194773
Printed all double excitations greater than 0.045427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7686 %
Double Excitation Contribution : 9.2314 %
||T1||/||T2|| : 3.1357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.947099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.130151 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.189588 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.124837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.190545
Printed all double excitations greater than 0.060766
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.306803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306901 8.351192
Converged root to diff. -0.000098 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -121.701075976946839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8862 %
Double Excitation Contribution : 5.1138 %
||T1||/||T2|| : 4.3075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.972980 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.085600 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.160076 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.077210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.194819
Printed all double excitations greater than 0.045227
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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= 0.736435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2467552900 6.7145530031
2 0.5691776581 15.4881119383
3 0.7190350475 19.5659389374
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.761221364767493
@@ 3 2 -121.438798996706566
@@ 3 3 -121.288941607327274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4589 %
Double Excitation Contribution (+/-): 0.0476 % / 0.4935 %
||T1||/||T2|| : 13.5575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.976348 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019919 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.044437 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022992 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.016139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4191 %
Double Excitation Contribution (+/-): 0.0693 % / 0.5116 %
||T1||/||T2|| : 13.0818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.977578 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.017743 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.015674 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.035506 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.025949 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.019262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199418
Printed all double excitations greater than 0.015244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.2051 %
Double Excitation Contribution (+/-): 0.3466 % / 58.4483 %
||T1||/||T2|| : 0.8372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.138219 |
| 3 1 | 1 2 | 6 | | 0.607624 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.713369 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.205778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.128382
Printed all double excitations greater than 0.153356
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= 0.719035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246755 6.714539
2 0.569184 15.488297
3 0.719272 19.572377
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= 0.719272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246755 6.714539
2 0.569184 15.488295
3 0.719270 19.572326
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -121.288706886842405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4589 %
Double Excitation Contribution (+/-): 0.0476 % / 0.4934 %
||T1||/||T2|| : 13.5582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.976349 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019903 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.044437 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022992 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.016139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4191 %
Double Excitation Contribution (+/-): 0.0693 % / 0.5115 %
||T1||/||T2|| : 13.0826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.977583 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.017743 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.015674 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.035502 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.025948 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.019262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199418
Printed all double excitations greater than 0.015243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.7013 %
Double Excitation Contribution (+/-): 0.3481 % / 57.9506 %
||T1||/||T2|| : 0.8458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.137905 |
| 3 1 | 1 2 | 6 | | 0.611614 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.710168 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.205022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.129153
Printed all double excitations greater than 0.152707
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= 0.569184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246776 6.715120
2 0.569271 15.490651
Converged root to diff. -0.000087 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -121.438705671316001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4608 %
Double Excitation Contribution (+/-): 0.0474 % / 0.4918 %
||T1||/||T2|| : 13.5813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.976366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019832 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.044375 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022992 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.016093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199460
Printed all double excitations greater than 0.014686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4222 %
Double Excitation Contribution (+/-): 0.0688 % / 0.5091 %
||T1||/||T2|| : 13.1170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.977622 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.017679 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.015615 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.035410 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.025917 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.019250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199421
Printed all double excitations greater than 0.015203
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246820 6.716313
Converged root to diff. -0.000044 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -121.761156673381663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4647 %
Double Excitation Contribution (+/-): 0.0471 % / 0.4882 %
||T1||/||T2|| : 13.6309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.976402 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019642 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.044238 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022968 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.016006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.014633
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
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= 0.913278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6602400082 17.9660445347
2 0.8775663408 23.8797948695
3 0.8914547058 24.2577165064
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.347736646577232
@@ 4 2 -121.130410313996336
@@ 4 3 -121.116521948968753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.8820 %
Double Excitation Contribution : 92.1180 %
||T1||/||T2|| : 0.2925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.064979 |
| 3 2 | 1 1 | 7 | | -0.064979 |
| 4 1 | 1 3 | 5 | | -0.264231 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.872434 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.271131 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.271131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.056150
Printed all double excitations greater than 0.191956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.2720 %
Double Excitation Contribution : 26.7280 %
||T1||/||T2|| : 1.6557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.854676 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.361993 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.175008 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.175008 |
| 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | -0.195608 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | -0.119844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.171198
Printed all double excitations greater than 0.103398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2120 %
Double Excitation Contribution : 91.7880 %
||T1||/||T2|| : 0.2991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.201978 |
| 3 2 | 1 1 | 7 | | -0.201978 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.672633 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.672633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.057313
Printed all double excitations greater than 0.191612
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= 0.891455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.660496 17.973023
2 0.877640 23.881786
3 0.891592 24.261443
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= 0.891592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.660495 17.972980
2 0.877639 23.881773
3 0.891591 24.261421
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -121.116385804738840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9015 %
Double Excitation Contribution : 92.0985 %
||T1||/||T2|| : 0.2929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.065019 |
| 3 2 | 1 1 | 7 | | -0.065019 |
| 4 1 | 1 3 | 5 | | -0.264578 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.872227 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.271298 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.271298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.056219
Printed all double excitations greater than 0.191936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.3034 %
Double Excitation Contribution : 26.6966 %
||T1||/||T2|| : 1.6570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.854855 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.362158 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.174478 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.174478 |
| 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | -0.195491 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | -0.119824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.171235
Printed all double excitations greater than 0.103338
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2225 %
Double Excitation Contribution : 91.7775 %
||T1||/||T2|| : 0.2993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.202108 |
| 3 2 | 1 1 | 7 | | -0.202108 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.672603 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.672603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.057350
Printed all double excitations greater than 0.191601
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= 0.877639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.660656 17.977364
2 0.877685 23.883015
Converged root to diff. -0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -121.130291993969692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9145 %
Double Excitation Contribution : 92.0855 %
||T1||/||T2|| : 0.2932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.065053 |
| 3 2 | 1 1 | 7 | | -0.065053 |
| 4 1 | 1 3 | 5 | | -0.264806 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.872093 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.271404 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.271404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.056265
Printed all double excitations greater than 0.191922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.3301 %
Double Excitation Contribution : 26.6699 %
||T1||/||T2|| : 1.6582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.855004 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.362218 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.174083 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.174083 |
| 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | -0.195434 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | -0.119807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.171266
Printed all double excitations greater than 0.103286
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.660656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.662962 18.040120
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.662962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.662940 18.039506
Converged root to diff. 0.000023 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -121.345036983122824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1016 %
Double Excitation Contribution : 91.8984 %
||T1||/||T2|| : 0.2969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.065575 |
| 3 2 | 1 1 | 7 | | -0.065575 |
| 4 1 | 1 3 | 5 | | -0.268049 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.870251 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.272786 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.272786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.056927
Printed all double excitations greater than 0.191727
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
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= 0.918696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6470074736 17.6059689515
2 0.8226990389 22.3867796359
3 0.8997656939 24.4838699948
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.360969181182540
@@ 4 2 -121.185277615935206
@@ 4 3 -121.108210960939601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6339 %
Double Excitation Contribution (+/-): 0.2569 % / 96.1092 %
||T1||/||T2|| : 0.1942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.132162 |
| 3 2 | 1 1 | 7 | | -0.132162 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.906925 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.250771 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.250771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.038126
Printed all double excitations greater than 0.196332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4173 %
Double Excitation Contribution (+/-): 0.0559 % / 0.5268 %
||T1||/||T2|| : 13.0620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.987786 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.020702 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.020702 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.028244 |
| 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.030238 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | -0.024971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.015267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.8740 %
Double Excitation Contribution (+/-): 0.4036 % / 60.7224 %
||T1||/||T2|| : 0.7975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.437787 |
| 3 2 | 1 1 | 7 | | 0.437787 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.545224 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.545224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.124698
Printed all double excitations greater than 0.156366
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= 0.899766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647254 17.612668
2 0.822704 22.386922
3 0.899873 24.486777
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= 0.899873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647252 17.612632
2 0.822704 22.386921
3 0.899872 24.486769
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -121.108104425047472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6382 %
Double Excitation Contribution (+/-): 0.2567 % / 96.1051 %
||T1||/||T2|| : 0.1943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.132242 |
| 3 2 | 1 1 | 7 | | -0.132242 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.906874 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.250836 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.250836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.038148
Printed all double excitations greater than 0.196328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4174 %
Double Excitation Contribution (+/-): 0.0559 % / 0.5267 %
||T1||/||T2|| : 13.0636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.987781 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.020689 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.020689 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.028241 |
| 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.030237 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | -0.024971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199417
Printed all double excitations greater than 0.015265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.9572 %
Double Excitation Contribution (+/-): 0.4030 % / 60.6398 %
||T1||/||T2|| : 0.7989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.438256 |
| 3 2 | 1 1 | 7 | | 0.438256 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.544851 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.544851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.124831
Printed all double excitations greater than 0.156260
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= 0.822704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.648222 17.639020
2 0.822738 22.387826
Converged root to diff. -0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -121.185239150782806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6645 %
Double Excitation Contribution (+/-): 0.2560 % / 96.0794 %
||T1||/||T2|| : 0.1950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.132718 |
| 3 2 | 1 1 | 7 | | -0.132718 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.906419 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.251474 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.251474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.038286
Printed all double excitations greater than 0.196301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4185 %
Double Excitation Contribution (+/-): 0.0557 % / 0.5258 %
||T1||/||T2|| : 13.0753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.987780 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.020678 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.020678 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.028207 |
| 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.030224 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | -0.024969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199418
Printed all double excitations greater than 0.015251
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.648222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.650219 17.693346
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.650219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.650198 17.692784
Converged root to diff. 0.000021 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -121.357778772217301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7166 %
Double Excitation Contribution (+/-): 0.2546 % / 96.0288 %
||T1||/||T2|| : 0.1965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.133654 |
| 3 2 | 1 1 | 7 | | -0.133654 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.905579 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.252614 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.252614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.038557
Printed all double excitations greater than 0.196248
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -121.7746574869
Total MP2 energy: -121.9911052663
Total CC2 energy: -121.9922101992
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3320403 | 9.03528 | 72874.426 | 98.00 |
| ^1A1 | 2 | 0.5323678 | 14.48646 | 116841.224 | 98.73 |
| ^1A1 | 3 | 0.7553544 | 20.55424 | 165781.129 | 96.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3084762 | 8.39406 | 67702.692 | 99.59 |
| ^3A1 | 2 | 0.4240553 | 11.53913 | 93069.385 | 99.84 |
| ^3A1 | 3 | 0.7262503 | 19.76228 | 159393.525 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3111735 | 8.46746 | 68294.679 | 97.69 |
| ^1B1 | 2 | 0.6725533 | 18.30111 | 147608.393 | 98.11 |
| ^1B1 | 3 | 0.7390590 | 20.11082 | 162204.694 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2439068 | 6.63704 | 53531.351 | 99.74 |
| ^3B1 | 2 | 0.5680131 | 15.45642 | 124664.456 | 99.78 |
| ^3B1 | 3 | 0.7318530 | 19.91473 | 160623.156 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3111735 | 8.46746 | 68294.679 | 97.69 |
| ^1B2 | 2 | 0.6725533 | 18.30111 | 147608.393 | 98.11 |
| ^1B2 | 3 | 0.7390590 | 20.11082 | 162204.694 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2439068 | 6.63704 | 53531.351 | 99.74 |
| ^3B2 | 2 | 0.5680131 | 15.45642 | 124664.456 | 99.78 |
| ^3B2 | 3 | 0.7318530 | 19.91473 | 160623.156 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8702958 | 23.68195 | 191007.858 | 92.43 |
| ^1A2 | 2 | 0.9635391 | 26.21923 | 211472.387 | 94.46 |
| ^1A2 | 3 | 0.9666498 | 26.30388 | 212155.107 | 96.46 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8218053 | 22.36246 | 180365.405 | 99.82 |
| ^3A2 | 2 | 0.9557094 | 26.00618 | 209753.962 | 98.82 |
| ^3A2 | 3 | 0.9633311 | 26.21357 | 211426.732 | 97.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -121.6601698796
2 ^1A1 -121.4598424052
3 ^1A1 -121.2368557915
1 ^3A1 -121.6837340332
2 ^3A1 -121.5681548775
3 ^3A1 -121.2659598553
1 ^1B1 -121.6810367423
2 ^1B1 -121.3196568676
3 ^1B1 -121.2531512283
1 ^3B1 -121.7483034169
2 ^3B1 -121.4241971376
3 ^3B1 -121.2603572440
1 ^1B2 -121.6810367423
2 ^1B2 -121.3196568676
3 ^1B2 -121.2531512283
1 ^3B2 -121.7483034169
2 ^3B2 -121.4241971376
3 ^3B2 -121.2603572440
1 ^1A2 -121.1219143552
2 ^1A2 -121.0286710982
3 ^1A2 -121.0255603951
1 ^3A2 -121.1704049406
2 ^3A2 -121.0365008192
3 ^3A2 -121.0288791171
Total SCF energy: -121.7746574869
Total RSTAR energy: -121.9922101992
Total CCSD energy: -122.0045642932
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3305770 | 8.99546 | 72553.267 | 96.43 |
| ^1A1 | 2 | 0.5275393 | 14.35507 | 115781.484 | 96.84 |
| ^1A1 | 3 | 0.7398162 | 20.13142 | 162370.890 | 5.59 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3091146 | 8.41144 | 67842.811 | 99.29 |
| ^3A1 | 2 | 0.4277893 | 11.64074 | 93888.891 | 99.66 |
| ^3A1 | 3 | 0.7304757 | 19.87726 | 160320.886 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3070251 | 8.35458 | 67384.220 | 95.27 |
| ^1B1 | 2 | 0.6645883 | 18.08437 | 145860.276 | 92.58 |
| ^1B1 | 3 | 0.7464569 | 20.31213 | 163828.361 | 94.63 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2462867 | 6.70180 | 54053.690 | 99.50 |
| ^3B1 | 2 | 0.5701431 | 15.51438 | 125131.939 | 99.49 |
| ^3B1 | 3 | 0.7364347 | 20.03941 | 161628.727 | 96.55 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3070251 | 8.35458 | 67384.220 | 95.27 |
| ^1B2 | 2 | 0.6645883 | 18.08437 | 145860.276 | 92.58 |
| ^1B2 | 3 | 0.7464569 | 20.31213 | 163828.361 | 94.63 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2462867 | 6.70180 | 54053.690 | 99.50 |
| ^3B2 | 2 | 0.5701431 | 15.51438 | 125131.939 | 99.49 |
| ^3B2 | 3 | 0.7364347 | 20.03941 | 161628.727 | 96.55 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6947456 | 18.90499 | 152479.034 | 11.26 |
| ^1A2 | 2 | 0.8858927 | 24.10637 | 194430.970 | 76.96 |
| ^1A2 | 3 | 0.9132778 | 24.85155 | 200441.301 | 15.71 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6852929 | 18.64777 | 150404.409 | 4.95 |
| ^3A2 | 2 | 0.8233127 | 22.40348 | 180696.256 | 99.50 |
| ^3A2 | 3 | 0.9186962 | 24.99900 | 201630.513 | 60.55 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -121.6739872807
2 ^1A1 -121.4770250329
3 ^1A1 -121.2647480758
1 ^3A1 -121.6954497004
2 ^3A1 -121.5767750264
3 ^3A1 -121.2740885832
1 ^1B1 -121.6975391924
2 ^1B1 -121.3399759711
3 ^1B1 -121.2581073483
1 ^3B1 -121.7582775585
2 ^3B1 -121.4344212211
3 ^3B1 -121.2681296209
1 ^1B2 -121.6975391924
2 ^1B2 -121.3399759711
3 ^1B2 -121.2581073483
1 ^3B2 -121.7582775585
2 ^3B2 -121.4344212211
3 ^3B2 -121.2681296209
1 ^1A2 -121.3098186890
2 ^1A2 -121.1186716015
3 ^1A2 -121.0912865193
1 ^3A2 -121.3192713755
2 ^3A2 -121.1812515629
3 ^3A2 -121.0858680686
Total SCF energy: -121.7746574869
Total RSTAR energy: -122.0045642932
Total CC3 energy: -122.0079766548
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3305108 | 8.99366 | 72538.725 | 96.02 |
| ^1A1 | 2 | 0.5263108 | 14.32165 | 115511.866 | 96.45 |
| ^1A1 | 3 | 0.7050179 | 19.18451 | 154733.548 | 5.45 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3092967 | 8.41639 | 67882.770 | 99.22 |
| ^3A1 | 2 | 0.4285990 | 11.66277 | 94066.602 | 99.63 |
| ^3A1 | 3 | 0.7341622 | 19.97757 | 161129.975 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3069007 | 8.35119 | 67356.913 | 94.89 |
| ^1B1 | 2 | 0.6619342 | 18.01215 | 145277.757 | 90.77 |
| ^1B1 | 3 | 0.7451336 | 20.27612 | 163537.924 | 66.98 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2468200 | 6.71631 | 54170.724 | 99.46 |
| ^3B1 | 2 | 0.5692710 | 15.49065 | 124940.538 | 99.42 |
| ^3B1 | 3 | 0.7192698 | 19.57233 | 157861.466 | 41.70 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3069007 | 8.35119 | 67356.913 | 94.89 |
| ^1B2 | 2 | 0.6619342 | 18.01215 | 145277.757 | 90.77 |
| ^1B2 | 3 | 0.7451336 | 20.27612 | 163537.924 | 66.98 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2468200 | 6.71631 | 54170.724 | 99.46 |
| ^3B2 | 2 | 0.5692710 | 15.49065 | 124940.538 | 99.42 |
| ^3B2 | 3 | 0.7192698 | 19.57233 | 157861.466 | 41.70 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6629397 | 18.03951 | 145498.439 | 8.10 |
| ^1A2 | 2 | 0.8776847 | 23.88301 | 192629.516 | 73.33 |
| ^1A2 | 3 | 0.8915909 | 24.26142 | 195681.571 | 8.22 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6501979 | 17.69278 | 142701.939 | 3.72 |
| ^3A2 | 2 | 0.8227375 | 22.38783 | 180570.009 | 99.42 |
| ^3A2 | 3 | 0.8998722 | 24.48677 | 197499.124 | 38.96 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -121.6774658998
2 ^1A1 -121.4816658623
3 ^1A1 -121.3029587266
1 ^3A1 -121.6986799938
2 ^3A1 -121.5793776760
3 ^3A1 -121.2738144614
1 ^1B1 -121.7010759769
2 ^1B1 -121.3460424828
3 ^1B1 -121.2628430413
1 ^3B1 -121.7611566734
2 ^3B1 -121.4387056713
3 ^3B1 -121.2887068868
1 ^1B2 -121.7010759769
2 ^1B2 -121.3460424828
3 ^1B2 -121.2628430413
1 ^3B2 -121.7611566734
2 ^3B2 -121.4387056713
3 ^3B2 -121.2887068868
1 ^1A2 -121.3450369831
2 ^1A2 -121.1302919940
3 ^1A2 -121.1163858047
1 ^3A2 -121.3577787722
2 ^3A2 -121.1852391508
3 ^3A2 -121.1081044250
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 748.774 108.075
Date and time (Linux) : Wed Oct 9 15:37:56 2019
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 12 minutes 29 seconds
Total wall time used in DALTON: 1 minute 48 seconds
Date and time (Linux) : Wed Oct 9 15:37:56 2019
Host name : nazare065.cluster
Reference in New Issue Copy Permalink