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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 14:39:21 2019
Host name : nazare087.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/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=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.600
*******************************************************************
*********** 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: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/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
----------------------------
8 : 0.00000000 0.00000000 0.68583884 Isotope 1
6 : 0.00000000 0.00000000 -0.91416116 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
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
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
----------------------------------------------------------------------
C 1 6.0000 27 15 [9s4p1d|3s2p1d]
O 1 8.0000 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
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9141611611
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6858388389
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 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: O C 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.915031 0.000000 1.000000 0.000000
IC 4.915031 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 102823.16 MHz ( 3.429811 cm-1)
@ Nuclear repulsion energy : 30.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C pz 6
5 C pz 9
6 C dxx 10
7 C dyy 13
8 C dzz 15
9 O s 16
10 O s 17
11 O s 18
12 O pz 21
13 O pz 24
14 O dxx 25
15 O dyy 28
16 O dzz 30
Symmetry B1 ( 2)
17 C px 4
18 C px 7
19 C dxz 12
20 O px 19
21 O px 22
22 O dxz 27
Symmetry B2 ( 3)
23 C py 5
24 C py 8
25 C dyz 14
26 O py 20
27 O py 23
28 O dyz 29
Symmetry A2 ( 4)
29 C dxy 11
30 O 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 0.00174375 0.00443216 0.01478409
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: 0.10 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
-20.694945 -11.381309 -1.685329 -0.783329 -0.390735
-0.069253
Huckel EWMO eigenvalues for symmetry : 2
-0.784347 -0.238753
Huckel EWMO eigenvalues for symmetry : 3
-0.784347 -0.238753
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:39:21 2019
Host name : nazare087.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 -111.819787017 3.30D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.991915
@ MULPOP C -0.09; O 0.09;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.352214777 8.87D-01 -5.32D-01 5 1 1 0
Virial theorem: -V/T = 1.963921
@ MULPOP C -0.06; O 0.06;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.381722989 2.02D-01 -2.95D-02 5 1 1 0
Virial theorem: -V/T = 1.974965
@ MULPOP C -0.22; O 0.22;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -112.384385430 7.63D-02 -2.66D-03 5 1 1 0
Virial theorem: -V/T = 1.973945
@ MULPOP C -0.18; O 0.18;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.384693045 1.15D-02 -3.08D-04 5 1 1 0
Virial theorem: -V/T = 1.974459
@ MULPOP C -0.21; O 0.21;
-----------------------------------------------------------------------------
@ 6 -112.384703295 1.12D-03 -1.03D-05 5 1 1 0
Virial theorem: -V/T = 1.974396
@ MULPOP C -0.21; O 0.21;
-----------------------------------------------------------------------------
@ 7 -112.384703415 1.35D-04 -1.20D-07 5 1 1 0
Virial theorem: -V/T = 1.974404
@ MULPOP C -0.22; O 0.22;
-----------------------------------------------------------------------------
@ 8 -112.384703417 1.31D-05 -1.36D-09 5 1 1 0
Virial theorem: -V/T = 1.974403
@ MULPOP C -0.22; O 0.22;
-----------------------------------------------------------------------------
@ 9 -112.384703417 1.83D-06 -1.22D-11 5 1 1 0
Virial theorem: -V/T = 1.974403
@ MULPOP C -0.22; O 0.22;
-----------------------------------------------------------------------------
@ 10 -112.384703417 3.24D-07 -2.56D-13 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -112.384703416706 3.24D-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 -20.65539090 -11.27225787 -1.71169577 -0.82103160 -0.50201721
0.39278728 0.65772856 1.00136154 1.34454107 1.53332846
1.96369918 2.79031183 3.03393465 3.27914145 4.43327227
6.36114434
2 B1 -0.79059945 0.27783696 0.69310822 1.18542364 1.88125303
3.74718322
3 B2 -0.79059945 0.27783696 0.69310822 1.18542364 1.88125303
3.74718322
4 A2 1.34454107 3.03393465
E(LUMO) : 0.27783696 au (symmetry 2)
- E(HOMO) : -0.50201721 au (symmetry 1)
------------------------------------------
gap : 0.77985417 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.036 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.384703416706
@ Nuclear repulsion: 30.000000000000
@ Electronic energy: -142.384703416706
@ Final gradient norm: 0.000000324457
Date and time (Linux) : Wed Oct 9 14:39:21 2019
Host name : nazare087.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 C :s -0.0011 1.0005 -0.0697 -0.0308 -0.0043 0.0111 -0.2561
2 C :s -0.0042 0.0129 0.4801 0.3427 0.6105 -0.0110 -1.2819
3 C :s 0.0030 -0.0007 -0.2070 -0.2052 0.2867 2.0831 2.6138
4 C :pz -0.0025 0.0102 0.4200 0.2877 -0.6466 0.1340 0.9441
5 C :pz 0.0016 -0.0034 -0.1777 -0.1552 0.1208 1.7119 -0.9704
6 C :dxx 0.0004 -0.0019 -0.0032 0.0016 0.0044 -0.0394 -0.1535
7 C :dyy 0.0004 -0.0019 -0.0032 0.0016 0.0044 -0.0394 -0.1535
8 C :dzz -0.0003 0.0009 0.0391 0.0193 -0.0252 -0.0018 -0.1802
9 O :s 1.0016 -0.0038 -0.0307 -0.0064 0.0069 0.0742 0.0650
10 O :s 0.0104 0.0045 0.8012 -0.4302 -0.1647 -0.1441 0.1758
11 O :s -0.0047 -0.0097 -0.2903 -0.2163 0.0158 -2.2859 -0.6589
12 O :pz -0.0053 -0.0067 -0.3660 -0.8690 0.1843 -0.0633 -0.2342
13 O :pz 0.0027 0.0058 0.1851 0.1488 -0.0590 0.3193 0.6669
14 O :dxx -0.0012 -0.0009 -0.0093 -0.0105 0.0084 0.0351 0.0141
15 O :dyy -0.0012 -0.0009 -0.0093 -0.0105 0.0084 0.0351 0.0141
16 O :dzz 0.0000 0.0016 0.0282 0.0213 -0.0145 -0.0010 -0.0381
Orbital 8 9 10 11 12 13 14
1 C :s 0.7602 -0.0000 0.2262 -0.5532 0.1080 0.0000 0.2328
2 C :s 2.8785 -0.0000 0.9473 -2.2205 -1.6274 -0.0000 0.1017
3 C :s -1.5766 0.0000 -1.7431 -0.7859 0.0007 -0.0000 0.3136
4 C :pz 0.2373 -0.0000 0.5009 -0.7131 0.7640 0.0000 -1.2702
5 C :pz 0.0276 -0.0000 -1.1830 -0.8552 0.0983 -0.0000 0.5940
6 C :dxx 0.0367 -0.4803 0.3496 -0.0234 0.8126 0.2087 0.3334
7 C :dyy 0.0367 0.4803 0.3496 -0.0234 0.8126 -0.2087 0.3334
8 C :dzz 0.1509 0.0000 -0.5501 0.0534 1.0503 0.0000 -0.6837
9 O :s -0.0332 -0.0000 -0.0198 -0.7502 -0.0992 -0.0000 1.0199
10 O :s -0.2554 -0.0000 -0.5188 -2.7784 -0.2892 -0.0000 3.7990
11 O :s -0.9895 0.0000 1.7620 6.4116 -1.5863 0.0000 -3.6381
12 O :pz -0.7118 -0.0000 0.1900 -0.6743 -0.0704 0.0000 -1.1146
13 O :pz 2.1119 -0.0000 0.2945 -0.6285 0.8589 -0.0000 1.4843
14 O :dxx -0.0313 -0.0565 -0.0506 -0.0583 -0.0412 -0.5206 0.2316
15 O :dyy -0.0313 0.0565 -0.0506 -0.0583 -0.0412 0.5206 0.2316
16 O :dzz 0.0134 -0.0000 0.0121 -0.2886 0.1563 -0.0000 -0.3108
Orbital 15
1 C :s 1.6673
2 C :s 5.7538
3 C :s -2.1427
4 C :pz 3.0466
5 C :pz -0.9557
6 C :dxx -0.2098
7 C :dyy -0.2098
8 C :dzz 0.3443
9 O :s -0.3456
10 O :s -1.5074
11 O :s -2.4865
12 O :pz 1.6274
13 O :pz 0.7004
14 O :dxx 0.3780
15 O :dyy 0.3780
16 O :dzz -0.6479
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px 0.5306 -0.4146 1.5587 -0.2271 0.2476 1.2553
2 C :px -0.1713 -0.9204 -1.4187 1.0603 0.1244 -0.2921
3 C :dxz 0.0654 -0.0079 -0.0142 0.5155 1.1511 0.9031
4 O :px 0.8092 0.4941 -0.0490 1.1078 -1.0507 -0.4550
5 O :px -0.1061 0.4656 -0.3570 -2.1494 0.2344 -0.5958
6 O :dxz -0.0468 -0.0048 -0.0790 0.0391 -0.0933 1.2923
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py 0.5306 -0.4146 1.5587 -0.2271 0.2476 1.2553
2 C :py -0.1713 -0.9204 -1.4187 1.0603 0.1244 -0.2921
3 C :dyz 0.0654 -0.0079 -0.0142 0.5155 1.1511 0.9031
4 O :py 0.8092 0.4941 -0.0490 1.1078 -1.0507 -0.4550
5 O :py -0.1061 0.4656 -0.3570 -2.1494 0.2344 -0.5958
6 O :dyz -0.0468 -0.0048 -0.0790 0.0391 -0.0933 1.2923
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9605 -0.4174
2 O :dxy -0.1131 1.0412
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 14:39:21 2019
Host name : nazare087.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 -20.6554
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2723
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 : -112.6299478995685206
Iter. 1: Coupled cluster CC2 energy : -112.6298978025222652
Iter. 2: Coupled cluster CC2 energy : -112.6314120216845964
Iter. 3: Coupled cluster CC2 energy : -112.6316263105948536
Iter. 4: Coupled cluster CC2 energy : -112.6316017614152400
Iter. 5: Coupled cluster CC2 energy : -112.6316013326165262
Iter. 6: Coupled cluster CC2 energy : -112.6316018005040576
Iter. 7: Coupled cluster CC2 energy : -112.6316017586000982
Iter. 8: Coupled cluster CC2 energy : -112.6316017530876081
CC2 energy converged to within 0.10D-07 is -112.631601753088
Final 2-norm of the CC vector function: 8.11570209D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.3847034167
Total MP2 energy: -112.6299478996
Total CC2 energy: -112.6316017531
+--------------------------------------------+
! 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. 34
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5793480580 15.7648625966
2 0.6603735549 17.9696785252
3 0.7708535866 20.9759931150
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.052253695121394
@@ 1 2 -111.971228198162152
@@ 1 3 -111.860748166473769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0892 %
Double Excitation Contribution : 2.9108 %
||T1||/||T2|| : 5.7754
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 | | 0.977388 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.091422 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.046497 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.057211 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.046497 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.057211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197068
Printed all double excitations greater than 0.034122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9247 %
Double Excitation Contribution : 2.0753 %
||T1||/||T2|| : 6.8693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.683520 |
| 3 3 | 1 1 | 39 | | -0.683520 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.042973 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.042973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197914
Printed all double excitations greater than 0.028811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0962 %
Double Excitation Contribution : 2.9038 %
||T1||/||T2|| : 5.7825
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 | | -0.532958 |
| 1 1 | 2 3 | 24 | | -0.358285 |
| 2 2 | 1 1 | 34 | | 0.514462 |
| 3 3 | 1 1 | 39 | | 0.514462 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | -0.036324 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | -0.036324 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.037189 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.060446 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.037189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197075
Printed all double excitations greater than 0.034081
--------------------------
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. 34
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5496062174 14.9555459454
2 0.5848174054 15.9136911097
3 0.6201443558 16.8749863320
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.081995535703200
@@ 1 2 -112.046784347737159
@@ 1 3 -112.011457397264024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2508 %
Double Excitation Contribution (+/-): 0.2016 % / 0.5475 %
||T1||/||T2|| : 11.5101
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 | | 0.978119 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.033104 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.020493 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (+) 618 | 0.019992 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.027441 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.020493 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (+) 803 | 0.019992 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.027441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4120 %
Double Excitation Contribution (+/-): 0.2256 % / 0.3624 %
||T1||/||T2|| : 13.0027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.662992 |
| 3 3 | 1 1 | 39 | | 0.662992 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.027146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.199411
Printed all double excitations greater than 0.015336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3747 %
Double Excitation Contribution (+/-): 0.1592 % / 0.4661 %
||T1||/||T2|| : 12.6066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.679411 |
| 3 3 | 1 1 | 39 | | 0.679411 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.032872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.015815
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4460237459 12.1369235173
2 0.6647017295 18.0874541457
3 0.7720928533 21.0097152782
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.185578007158256
@@ 2 2 -111.966900023613718
@@ 2 3 -111.859508899739794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2387 %
Double Excitation Contribution : 2.7613 %
||T1||/||T2|| : 5.9342
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 | | 0.967820 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.036986 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.061533 |
| 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.037540 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.058520 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.038279 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.042297 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.036898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197219
Printed all double excitations greater than 0.033235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8315 %
Double Excitation Contribution : 4.1685 %
||T1||/||T2|| : 4.7947
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 | | 0.952798 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.043050 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.084574 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.102202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.195787
Printed all double excitations greater than 0.040834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0482 %
Double Excitation Contribution : 1.9518 %
||T1||/||T2|| : 7.0877
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 | | 0.976958 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.084945 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.028776 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.031667 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.033495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198039
Printed all double excitations greater than 0.027941
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3449362145 9.3861918604
2 0.6178565544 16.8127320898
3 0.7310354750 19.8924871827
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.286665538596708
@@ 2 2 -112.013745198638574
@@ 2 3 -111.900566278038340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5215 %
Double Excitation Contribution (+/-): 0.1128 % / 0.3658 %
||T1||/||T2|| : 14.4210
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 | | 0.969160 |
| 2 1 | 2 3 | 12 | | -0.208885 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.021331 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.014404 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.019788 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.016289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199521
Printed all double excitations greater than 0.013835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7840 %
Double Excitation Contribution (+/-): 0.3684 % / 0.8476 %
||T1||/||T2|| : 9.0130
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 | | 0.961079 |
| 2 1 | 2 2 | 7 | | -0.218641 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.022391 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.032759 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.041026 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.034537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5788 %
Double Excitation Contribution (+/-): 0.1074 % / 0.3138 %
||T1||/||T2|| : 15.3764
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 | | 0.208756 |
| 2 1 | 2 3 | 12 | | 0.965078 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.013289 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (+) 465 | 0.016970 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.022921 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.013279 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.015545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199578
Printed all double excitations greater than 0.012980
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4460237459 12.1369235173
2 0.6647017295 18.0874541457
3 0.7720928533 21.0097152782
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.185578007158256
@@ 3 2 -111.966900023613718
@@ 3 3 -111.859508899739794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2387 %
Double Excitation Contribution : 2.7613 %
||T1||/||T2|| : 5.9342
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 | | 0.967820 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.036986 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.061533 |
| 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.037540 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.042297 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.036898 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.058520 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.038279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197219
Printed all double excitations greater than 0.033235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8315 %
Double Excitation Contribution : 4.1685 %
||T1||/||T2|| : 4.7947
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 | | 0.952798 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.043050 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.102202 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.084574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.195787
Printed all double excitations greater than 0.040834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0482 %
Double Excitation Contribution : 1.9518 %
||T1||/||T2|| : 7.0877
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 | | 0.976958 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.084945 |
| 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.028776 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.031667 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.033495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198039
Printed all double excitations greater than 0.027941
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3449362145 9.3861918604
2 0.6178565544 16.8127320898
3 0.7310354750 19.8924871827
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.286665538596708
@@ 3 2 -112.013745198638574
@@ 3 3 -111.900566278038326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5215 %
Double Excitation Contribution (+/-): 0.1128 % / 0.3658 %
||T1||/||T2|| : 14.4210
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 | | 0.969160 |
| 3 1 | 2 3 | 12 | | -0.208885 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.021331 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.019788 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.016289 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.014404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199521
Printed all double excitations greater than 0.013835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7840 %
Double Excitation Contribution (+/-): 0.3684 % / 0.8476 %
||T1||/||T2|| : 9.0130
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 | | 0.961079 |
| 3 1 | 2 2 | 7 | | -0.218641 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.022391 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.034537 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.041026 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.032759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5788 %
Double Excitation Contribution (+/-): 0.1074 % / 0.3138 %
||T1||/||T2|| : 15.3764
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 | | 0.208756 |
| 3 1 | 2 3 | 12 | | 0.965078 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.013289 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.013279 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (+) 470 | 0.016970 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.022921 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.015545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199578
Printed all double excitations greater than 0.012980
*******************************************************************************
--------------------------
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. 7
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6518397361 17.7374615032
2 0.6603738414 17.9696863193
3 1.0258572717 27.9149963647
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.979762016956286
@@ 4 2 -111.971227911733905
@@ 4 3 -111.605744481390900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8157 %
Double Excitation Contribution : 2.1843 %
||T1||/||T2|| : 6.6918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.679980 |
| 3 2 | 1 1 | 7 | | 0.679985 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.038111 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.038111 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.038109 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.038109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.197804
Printed all double excitations greater than 0.029559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3673 %
Double Excitation Contribution : 2.6327 %
||T1||/||T2|| : 6.0815
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 | | 0.681588 |
| 3 2 | 1 1 | 7 | | 0.681555 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.042474 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.045108 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.040589 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.040589 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.045109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197350
Printed all double excitations greater than 0.032451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6551 %
Double Excitation Contribution : 3.3449 %
||T1||/||T2|| : 5.3755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.683249 |
| 3 2 | 2 1 | 8 | | 0.683047 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | 0.046610 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | 0.049191 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | 0.046622 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | 0.049206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196627
Printed all double excitations greater than 0.036578
*******************************************************************************
--------------------------
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. 7
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6201429091 16.8749469646
2 0.6499304009 17.6855058499
3 1.0081682049 27.4336523711
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.011458843989203
@@ 4 2 -111.981671352140282
@@ 4 3 -111.623433548215118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3747 %
Double Excitation Contribution (+/-): 0.1592 % / 0.4662 %
||T1||/||T2|| : 12.6061
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 | | 0.679410 |
| 3 2 | 1 1 | 7 | | 0.679411 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.017568 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.017568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.015816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1972 %
Double Excitation Contribution (+/-): 0.1870 % / 0.6158 %
||T1||/||T2|| : 11.1157
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 | | -0.684558 |
| 3 2 | 1 1 | 7 | | 0.684558 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.020782 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.021430 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.021430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.199196
Printed all double excitations greater than 0.017920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0711 %
Double Excitation Contribution (+/-): 0.2001 % / 0.7288 %
||T1||/||T2|| : 10.3276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.685720 |
| 3 2 | 2 1 | 8 | | 0.685683 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | -0.021639 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | -0.022929 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | -0.021639 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | -0.022929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019275
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 : -112.6316017530876081
Iter. 1: Coupled cluster CCSD energy : -112.6386546297766671
Iter. 2: Coupled cluster CCSD energy : -112.6434649948972719
Iter. 3: Coupled cluster CCSD energy : -112.6434145612807214
Iter. 4: Coupled cluster CCSD energy : -112.6434447751168904
Iter. 5: Coupled cluster CCSD energy : -112.6434505862848425
Iter. 6: Coupled cluster CCSD energy : -112.6434495671185232
Iter. 7: Coupled cluster CCSD energy : -112.6434497868082190
Iter. 8: Coupled cluster CCSD energy : -112.6434497980016829
Iter. 9: Coupled cluster CCSD energy : -112.6434497852758625
Iter. 10: Coupled cluster CCSD energy : -112.6434497803223280
CCSD energy converged to within 0.10D-07 is -112.643449780322
Final 2-norm of the CC vector function: 1.24913834D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.3847034167
Total RSTAR energy: -112.6316017531
Total CCSD energy: -112.6434497803
+--------------------------------------------+
! 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 0.5746353718 15.6366238830
2 0.6503440072 17.6967606479
3 0.7682146543 20.9041841144
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.068814408510278
@@ 1 2 -111.993105773146823
@@ 1 3 -111.875235126001897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1457 %
Double Excitation Contribution : 4.8543 %
||T1||/||T2|| : 4.4272
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 | | 0.967631 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.116946 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.058948 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.072318 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.058948 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.072318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195085
Printed all double excitations greater than 0.044065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8274 %
Double Excitation Contribution : 4.1726 %
||T1||/||T2|| : 4.7923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.674540 |
| 3 3 | 1 1 | 39 | | -0.674540 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.053427 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.053427 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.065768 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.043616 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.065768 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.043616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.195783
Printed all double excitations greater than 0.040854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4612 %
Double Excitation Contribution : 4.5388 %
||T1||/||T2|| : 4.5861
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 | | -0.512277 |
| 1 1 | 2 3 | 24 | | -0.383778 |
| 2 2 | 1 1 | 34 | | 0.506154 |
| 3 3 | 1 1 | 39 | | 0.506154 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.054940 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.043174 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.062486 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.043174 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.062486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195409
Printed all double excitations greater than 0.042609
--------------------------
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 0.5467976271 14.8791203166
2 0.5786238266 15.7451552583
3 0.6159587478 16.7610901433
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.096652153206065
@@ 1 2 -112.064825953734072
@@ 1 3 -112.027491032544518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8439 %
Double Excitation Contribution (+/-): 0.1892 % / 0.9668 %
||T1||/||T2|| : 9.2465
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 | | 0.981199 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.043952 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.027850 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.035809 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.027850 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.035809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2333 %
Double Excitation Contribution (+/-): 0.2478 % / 0.5189 %
||T1||/||T2|| : 11.3767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.664250 |
| 3 3 | 1 1 | 39 | | 0.664250 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.029025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1897 %
Double Excitation Contribution (+/-): 0.1446 % / 0.6657 %
||T1||/||T2|| : 11.0638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.677864 |
| 3 3 | 1 1 | 39 | | 0.677864 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.037636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.018004
*******************************************************************************
--------------------------
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 0.4409384010 11.9985442434
2 0.6649913651 18.0953355308
3 0.7657134454 20.8361227563
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.202511379291181
@@ 2 2 -111.978458415266559
@@ 2 3 -111.877736334965462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1870 %
Double Excitation Contribution : 4.8130 %
||T1||/||T2|| : 4.4471
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 | | 0.958960 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.044790 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.083211 |
| 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.049295 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.092130 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.049375 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.054208 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.045136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195128
Printed all double excitations greater than 0.043877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5642 %
Double Excitation Contribution : 5.4358 %
||T1||/||T2|| : 4.1709
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 | | 0.944967 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.083674 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.115728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.194488
Printed all double excitations greater than 0.046630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4971 %
Double Excitation Contribution : 4.5029 %
||T1||/||T2|| : 4.6052
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 | | 0.964067 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.148259 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.045237 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.053231 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.048186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195445
Printed all double excitations greater than 0.042440
*******************************************************************************
--------------------------
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 0.3451023232 9.3907119090
2 0.6184350469 16.8284736703
3 0.7263507034 19.7650080622
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.298347457099922
@@ 2 2 -112.025014733416157
@@ 2 3 -111.917099076890878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2645 %
Double Excitation Contribution (+/-): 0.1096 % / 0.6259 %
||T1||/||T2|| : 11.6172
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 | | 0.968312 |
| 2 1 | 2 3 | 12 | | -0.206746 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.029965 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.028992 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.021616 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.019786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6578 %
Double Excitation Contribution (+/-): 0.3010 % / 1.0412 %
||T1||/||T2|| : 8.5736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.957279 |
| 2 1 | 2 2 | 7 | | -0.229558 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.023447 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.029287 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.043729 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.033399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0791 %
Double Excitation Contribution (+/-): 0.1456 % / 0.7754 %
||T1||/||T2|| : 10.3723
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 | | 0.204420 |
| 2 1 | 2 3 | 12 | | 0.965384 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.020140 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (+) 465 | 0.020548 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.043464 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.020386 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.021087 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.026575 |
| 3 1 2 3 | 5 5 1 1 | 11 22 | (-) 1551 | 0.022856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019193
*******************************************************************************
--------------------------
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 0.4409384010 11.9985442434
2 0.6649913651 18.0953355308
3 0.7657134454 20.8361227563
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.202511379291181
@@ 3 2 -111.978458415266559
@@ 3 3 -111.877736334965462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1870 %
Double Excitation Contribution : 4.8130 %
||T1||/||T2|| : 4.4471
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 | | 0.958960 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.044790 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.083211 |
| 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.049295 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.054208 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.045136 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.092130 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.049375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195128
Printed all double excitations greater than 0.043877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5642 %
Double Excitation Contribution : 5.4358 %
||T1||/||T2|| : 4.1709
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 | | 0.944967 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.115728 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.083674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.194488
Printed all double excitations greater than 0.046630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4971 %
Double Excitation Contribution : 4.5029 %
||T1||/||T2|| : 4.6052
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 | | 0.964067 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.148259 |
| 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.045237 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.053231 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.048186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195445
Printed all double excitations greater than 0.042440
*******************************************************************************
--------------------------
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 0.3451023232 9.3907119090
2 0.6184350469 16.8284736703
3 0.7263507034 19.7650080622
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.298347457099908
@@ 3 2 -112.025014733416157
@@ 3 3 -111.917099076890878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2645 %
Double Excitation Contribution (+/-): 0.1096 % / 0.6259 %
||T1||/||T2|| : 11.6172
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 | | 0.968312 |
| 3 1 | 2 3 | 12 | | -0.206746 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.029965 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.028992 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021616 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.019786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6578 %
Double Excitation Contribution (+/-): 0.3010 % / 1.0412 %
||T1||/||T2|| : 8.5736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.957279 |
| 3 1 | 2 2 | 7 | | -0.229558 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.023447 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.033399 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.043729 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.029287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0791 %
Double Excitation Contribution (+/-): 0.1456 % / 0.7754 %
||T1||/||T2|| : 10.3723
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 | | 0.204420 |
| 3 1 | 2 3 | 12 | | 0.965384 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.020140 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.020386 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (+) 470 | 0.020548 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.043464 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.021087 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.026575 |
| 2 2 3 1 | 4 3 1 3 | 15 13 | (-) 1411 | 0.022856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019193
*******************************************************************************
--------------------------
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 0.6480768209 17.6350673707
2 0.6503433010 17.6967414309
3 0.9965157346 27.1165725255
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.995372959435059
@@ 4 2 -111.993106479358801
@@ 4 3 -111.646934045721309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9077 %
Double Excitation Contribution : 3.0923 %
||T1||/||T2|| : 5.5981
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 | | -0.675815 |
| 3 2 | 1 1 | 7 | | 0.675815 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.045335 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.045335 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.045335 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.045335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.196883
Printed all double excitations greater than 0.035170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3296 %
Double Excitation Contribution : 5.6704 %
||T1||/||T2|| : 4.0787
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 | | 0.669248 |
| 3 2 | 1 1 | 7 | | 0.669248 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.130510 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.057013 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.049005 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.049005 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.057013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.194247
Printed all double excitations greater than 0.047625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9203 %
Double Excitation Contribution : 95.0797 %
||T1||/||T2|| : 0.2275
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 | | 0.094488 |
| 3 2 | 1 1 | 7 | | 0.094488 |
| 4 1 | 1 3 | 5 | | 0.167914 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.207537 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.207536 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.836925 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.239171 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.239171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.044363
Printed all double excitations greater than 0.195018
*******************************************************************************
--------------------------
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 0.6159580187 16.7610703032
2 0.6391505147 17.3921702235
3 0.9654481801 26.2711813647
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.027491761654417
@@ 4 2 -112.004299265622748
@@ 4 3 -111.678001600179456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1897 %
Double Excitation Contribution (+/-): 0.1446 % / 0.6657 %
||T1||/||T2|| : 11.0640
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 | | 0.677861 |
| 3 2 | 1 1 | 7 | | 0.677861 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.021652 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.021652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.018003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3813 %
Double Excitation Contribution (+/-): 0.1711 % / 1.4477 %
||T1||/||T2|| : 7.7959
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 | | -0.680354 |
| 3 2 | 1 1 | 7 | | 0.680354 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.069089 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.027615 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.027615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6460 %
Double Excitation Contribution (+/-): 5.7686 % / 88.5854 %
||T1||/||T2|| : 0.2446
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 | | -0.153591 |
| 2 3 | 2 1 | 13 | | 0.061756 |
| 3 2 | 1 1 | 7 | | 0.153591 |
| 3 2 | 2 1 | 8 | | -0.061756 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.265925 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.208206 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.265924 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.769796 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.214799 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.214799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.047523
Printed all double excitations greater than 0.194272
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 : -112.6434497803223280
Iter. 1: Coupled cluster CC3 energy : -112.6491021940650370
Iter. 2: Coupled cluster CC3 energy : -112.6491350155775564
Iter. 3: Coupled cluster CC3 energy : -112.6492991789325515
Iter. 4: Coupled cluster CC3 energy : -112.6493172186071945
Iter. 5: Coupled cluster CC3 energy : -112.6493152535504834
Iter. 6: Coupled cluster CC3 energy : -112.6493154520003941
Iter. 7: Coupled cluster CC3 energy : -112.6493154310152534
Iter. 8: Coupled cluster CC3 energy : -112.6493154313714484
CC3 energy converged to within 0.10D-07 is -112.649315431371
Final 2-norm of the CC vector function: 4.09216944D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.3847034167
Total RSTAR energy: -112.6434497803
Total CC3 energy: -112.6493154314
+--------------------------------------------+
! 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= 0.768215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5725247130 15.5791899359
2 0.6478371327 17.6285451223
3 0.7664782391 20.8569338529
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.076790718344597
@@ 1 2 -112.001478298711859
@@ 1 3 -111.882837192264347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4127 %
Double Excitation Contribution : 5.5873 %
||T1||/||T2|| : 4.1107
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 | | 0.964069 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.123683 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.065262 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.077729 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.065262 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.077729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.194332
Printed all double excitations greater than 0.047275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8745 %
Double Excitation Contribution : 5.1255 %
||T1||/||T2|| : 4.3023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.671239 |
| 3 3 | 1 1 | 39 | | -0.671239 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.058385 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.058385 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.082025 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.050185 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.082025 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.050185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.194807
Printed all double excitations greater than 0.045279
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2516 %
Double Excitation Contribution : 5.7484 %
||T1||/||T2|| : 4.0492
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 | | -0.478192 |
| 1 1 | 2 3 | 24 | | -0.380180 |
| 2 2 | 1 1 | 34 | | 0.518055 |
| 3 3 | 1 1 | 39 | | 0.518055 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.065452 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.059728 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.071940 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.059728 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.071940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.194167
Printed all double excitations greater than 0.047952
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= 0.766478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.572527 15.579242
2 0.647839 17.628585
3 0.766477 20.856899
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -111.882838482710952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4127 %
Double Excitation Contribution : 5.5873 %
||T1||/||T2|| : 4.1107
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 | | 0.964069 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.123683 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.065262 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.077729 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.065262 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.077729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.194332
Printed all double excitations greater than 0.047275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8745 %
Double Excitation Contribution : 5.1255 %
||T1||/||T2|| : 4.3023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.671239 |
| 3 3 | 1 1 | 39 | | -0.671239 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.058385 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.058385 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.082025 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.050185 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.082025 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.050185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.194807
Printed all double excitations greater than 0.045279
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2516 %
Double Excitation Contribution : 5.7484 %
||T1||/||T2|| : 4.0492
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 | | -0.478192 |
| 1 1 | 2 3 | 24 | | -0.380180 |
| 2 2 | 1 1 | 34 | | 0.518056 |
| 3 3 | 1 1 | 39 | | 0.518056 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.065452 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.059727 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.071940 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.059727 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.071940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.194167
Printed all double excitations greater than 0.047952
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= 0.647839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.572693 15.583765
2 0.648028 17.633732
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= 0.648028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.572693 15.583760
2 0.648028 17.633728
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 -112.001287821111433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4395 %
Double Excitation Contribution : 5.5605 %
||T1||/||T2|| : 4.1212
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 | | 0.964204 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.123382 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.065068 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.077544 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.065068 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.077544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.194360
Printed all double excitations greater than 0.047161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9222 %
Double Excitation Contribution : 5.0778 %
||T1||/||T2|| : 4.3236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.671410 |
| 3 3 | 1 1 | 39 | | -0.671410 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.058164 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.058164 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.081190 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.049882 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.081190 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.049882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.194856
Printed all double excitations greater than 0.045068
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.572693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.572791 15.586434
Converged root to diff. -0.000098 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.076524498726940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4562 %
Double Excitation Contribution : 5.5438 %
||T1||/||T2|| : 4.1277
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 | | 0.964285 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.123220 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.064936 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.077432 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.064936 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.077432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.194377
Printed all double excitations greater than 0.047091
--------------------------
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= 0.615959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5449882509 14.8298846843
2 0.5793185353 15.7640592453
3 0.6161542156 16.7664090922
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.104327180502679
@@ 1 2 -112.069996896023696
@@ 1 3 -112.033161215809784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6726 %
Double Excitation Contribution (+/-): 0.2114 % / 1.1161 %
||T1||/||T2|| : 8.6217
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 | | 0.982827 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.046117 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.030938 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.038401 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.030938 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.038401 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | 0.023938 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | 0.023938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1507 %
Double Excitation Contribution (+/-): 0.2912 % / 0.5581 %
||T1||/||T2|| : 10.8048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.666410 |
| 3 3 | 1 1 | 39 | | 0.666410 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.032981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0871 %
Double Excitation Contribution (+/-): 0.1605 % / 0.7524 %
||T1||/||T2|| : 10.4180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.677684 |
| 3 3 | 1 1 | 39 | | 0.677684 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.042275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.019110
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= 0.616154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544988 14.829882
2 0.579319 15.764062
3 0.616154 16.766411
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.033161149497261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6726 %
Double Excitation Contribution (+/-): 0.2114 % / 1.1161 %
||T1||/||T2|| : 8.6217
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 | | 0.982827 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.046117 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.030938 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.038401 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.030938 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.038401 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | 0.023938 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | 0.023938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1507 %
Double Excitation Contribution (+/-): 0.2912 % / 0.5581 %
||T1||/||T2|| : 10.8048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.666411 |
| 3 3 | 1 1 | 39 | | 0.666411 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.032981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0871 %
Double Excitation Contribution (+/-): 0.1605 % / 0.7524 %
||T1||/||T2|| : 10.4180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.677684 |
| 3 3 | 1 1 | 39 | | 0.677684 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.042275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.019110
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= 0.579319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545033 14.831099
2 0.579326 15.764258
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.069989585417517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6741 %
Double Excitation Contribution (+/-): 0.2112 % / 1.1147 %
||T1||/||T2|| : 8.6267
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 | | 0.982809 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.046092 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.030921 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.038378 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.030921 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.038378 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | 0.023912 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | 0.023912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1515 %
Double Excitation Contribution (+/-): 0.2907 % / 0.5577 %
||T1||/||T2|| : 10.8103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.666395 |
| 3 3 | 1 1 | 39 | | 0.666395 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.032943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.199150
Printed all double excitations greater than 0.018422
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.545033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545049 14.831540
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.104266333413747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6741 %
Double Excitation Contribution (+/-): 0.2112 % / 1.1147 %
||T1||/||T2|| : 8.6267
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 | | 0.982809 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.046092 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.030921 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.038378 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.030921 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.038378 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | 0.023912 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | 0.023912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023030
*******************************************************************************
--------------------------
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= 0.765713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4389524728 11.9445043873
2 0.6651582034 18.0998754331
3 0.7630471994 20.7635705132
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.210362958572190
@@ 2 2 -111.984157227972275
@@ 2 3 -111.886268231972537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5128 %
Double Excitation Contribution : 5.4872 %
||T1||/||T2|| : 4.1502
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 | | 0.956101 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051790 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.086957 |
| 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.050760 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.101785 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.053524 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.060389 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.049235 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.047129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194435
Printed all double excitations greater than 0.046850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0083 %
Double Excitation Contribution : 6.9917 %
||T1||/||T2|| : 3.6473
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 | | 0.936966 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.102336 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.137640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.192882
Printed all double excitations greater than 0.052884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7658 %
Double Excitation Contribution : 5.2342 %
||T1||/||T2|| : 4.2550
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 | | 0.961162 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.162308 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.050663 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.056891 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.049217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194695
Printed all double excitations greater than 0.045757
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= 0.763047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438956 11.944604
2 0.665156 18.099812
3 0.763051 20.763668
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -111.886264632710777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5128 %
Double Excitation Contribution : 5.4872 %
||T1||/||T2|| : 4.1502
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 | | 0.956101 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051789 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.086957 |
| 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.050760 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.101785 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.053524 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.060389 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.049235 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.047129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194435
Printed all double excitations greater than 0.046850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0083 %
Double Excitation Contribution : 6.9917 %
||T1||/||T2|| : 3.6473
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 | | 0.936965 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.102336 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.137640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.192882
Printed all double excitations greater than 0.052884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7658 %
Double Excitation Contribution : 5.2342 %
||T1||/||T2|| : 4.2550
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 | | 0.961162 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.162307 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.050663 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.056891 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.049217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194695
Printed all double excitations greater than 0.045757
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= 0.665156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439098 11.948464
2 0.665144 18.099487
Converged root to diff. 0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -111.984171511940374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5316 %
Double Excitation Contribution : 5.4684 %
||T1||/||T2|| : 4.1577
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 | | 0.956181 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051504 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.086838 |
| 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.050728 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.101562 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.053429 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.060241 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.049129 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.047009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194455
Printed all double excitations greater than 0.046769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0664 %
Double Excitation Contribution : 6.9336 %
||T1||/||T2|| : 3.6637
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 | | 0.937251 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.101598 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.136826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.192942
Printed all double excitations greater than 0.052664
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439395 11.956549
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439395 11.956540
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.209920670023493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5716 %
Double Excitation Contribution : 5.4284 %
||T1||/||T2|| : 4.1739
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 | | 0.956356 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.050964 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.086627 |
| 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.050668 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.101045 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.053219 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.059925 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.048915 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.046704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194496
Printed all double excitations greater than 0.046598
*******************************************************************************
--------------------------
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= 0.726351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3436673016 9.3516629853
2 0.6196512030 16.8615669613
3 0.7239588298 19.6999218705
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.305648129730642
@@ 2 2 -112.029664228360332
@@ 2 3 -111.925356601547961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1743 %
Double Excitation Contribution (+/-): 0.1212 % / 0.7045 %
||T1||/||T2|| : 10.9592
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 | | 0.968211 |
| 2 1 | 2 3 | 12 | | -0.205549 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.031276 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.032415 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.023574 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.022335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3058 %
Double Excitation Contribution (+/-): 0.3842 % / 1.3100 %
||T1||/||T2|| : 7.6174
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 | | 0.954999 |
| 2 1 | 2 2 | 7 | | -0.229921 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.027590 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.036199 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.052891 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.039990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198299
Printed all double excitations greater than 0.026032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9466 %
Double Excitation Contribution (+/-): 0.1698 % / 0.8836 %
||T1||/||T2|| : 9.6916
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 | | 0.204800 |
| 2 1 | 2 3 | 12 | | 0.964993 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.022311 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (+) 465 | 0.022084 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.047348 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.021876 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.022979 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.027139 |
| 3 1 2 3 | 5 5 1 1 | 11 22 | (-) 1551 | 0.025252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198944
Printed all double excitations greater than 0.020527
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= 0.723959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343670 9.351726
2 0.619644 16.861383
3 0.723961 19.699979
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -111.925354495860134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1743 %
Double Excitation Contribution (+/-): 0.1212 % / 0.7045 %
||T1||/||T2|| : 10.9592
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 | | 0.968211 |
| 2 1 | 2 3 | 12 | | -0.205549 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.031276 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.032415 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.023574 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.022335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3058 %
Double Excitation Contribution (+/-): 0.3842 % / 1.3100 %
||T1||/||T2|| : 7.6174
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 | | 0.954999 |
| 2 1 | 2 2 | 7 | | -0.229921 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.027590 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.036199 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.052891 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.039990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198299
Printed all double excitations greater than 0.026032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9466 %
Double Excitation Contribution (+/-): 0.1698 % / 0.8836 %
||T1||/||T2|| : 9.6916
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 | | 0.204798 |
| 2 1 | 2 3 | 12 | | 0.964994 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.022311 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (+) 465 | 0.022084 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.047348 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.021876 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.022979 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.027139 |
| 3 1 2 3 | 5 5 1 1 | 11 22 | (-) 1551 | 0.025252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198944
Printed all double excitations greater than 0.020527
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= 0.619644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343808 9.355482
2 0.619598 16.860126
Converged root to diff. 0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.029717201030351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1763 %
Double Excitation Contribution (+/-): 0.1209 % / 0.7028 %
||T1||/||T2|| : 10.9728
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 | | 0.968220 |
| 2 1 | 2 3 | 12 | | -0.205550 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.031241 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.032354 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.023533 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.022301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199175
Printed all double excitations greater than 0.018152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3196 %
Double Excitation Contribution (+/-): 0.3808 % / 1.2996 %
||T1||/||T2|| : 7.6492
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 | | 0.955091 |
| 2 1 | 2 2 | 7 | | -0.229875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.027421 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.035903 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.052535 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.039716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025926
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344131 9.364269
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.344131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344130 9.364263
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.305185098004898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1824 %
Double Excitation Contribution (+/-): 0.1203 % / 0.6973 %
||T1||/||T2|| : 11.0139
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 | | 0.968230 |
| 2 1 | 2 3 | 12 | | -0.205620 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.031138 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.032140 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.023409 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.022130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018085
*******************************************************************************
--------------------------
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= 0.765713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4389524728 11.9445043873
2 0.6651582034 18.0998754331
3 0.7630471994 20.7635705132
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.210362958572190
@@ 3 2 -111.984157227972275
@@ 3 3 -111.886268231972537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5128 %
Double Excitation Contribution : 5.4872 %
||T1||/||T2|| : 4.1502
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 | | 0.956101 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051790 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.086957 |
| 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.050760 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.060389 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.049235 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.101785 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.053524 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.047129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194435
Printed all double excitations greater than 0.046850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0083 %
Double Excitation Contribution : 6.9917 %
||T1||/||T2|| : 3.6473
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 | | 0.936966 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.137640 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.102336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.192882
Printed all double excitations greater than 0.052884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7658 %
Double Excitation Contribution : 5.2342 %
||T1||/||T2|| : 4.2550
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 | | 0.961162 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.162308 |
| 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.050663 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.056891 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.049217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194695
Printed all double excitations greater than 0.045757
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= 0.763047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438956 11.944604
2 0.665156 18.099812
3 0.763051 20.763668
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -111.886264632710777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5128 %
Double Excitation Contribution : 5.4872 %
||T1||/||T2|| : 4.1502
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 | | 0.956101 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051789 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.086957 |
| 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.050760 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.060389 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.049235 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.101785 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.053524 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.047129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194435
Printed all double excitations greater than 0.046850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0083 %
Double Excitation Contribution : 6.9917 %
||T1||/||T2|| : 3.6473
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 | | 0.936965 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.137640 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.102336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.192882
Printed all double excitations greater than 0.052884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7658 %
Double Excitation Contribution : 5.2342 %
||T1||/||T2|| : 4.2550
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 | | 0.961162 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.162307 |
| 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.050663 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.056891 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.049217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194695
Printed all double excitations greater than 0.045757
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= 0.665156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439098 11.948464
2 0.665144 18.099487
Converged root to diff. 0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -111.984171511940374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5316 %
Double Excitation Contribution : 5.4684 %
||T1||/||T2|| : 4.1577
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 | | 0.956181 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051504 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.086838 |
| 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.050728 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.060241 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.049129 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.101562 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.053429 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.047009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194455
Printed all double excitations greater than 0.046769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0664 %
Double Excitation Contribution : 6.9336 %
||T1||/||T2|| : 3.6637
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 | | 0.937251 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.136826 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.101598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.192942
Printed all double excitations greater than 0.052664
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439395 11.956549
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439395 11.956540
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.209920670023493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5716 %
Double Excitation Contribution : 5.4284 %
||T1||/||T2|| : 4.1739
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 | | 0.956356 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.050964 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.086627 |
| 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.050668 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.059925 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.048915 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.101045 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.053219 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.046704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194496
Printed all double excitations greater than 0.046598
*******************************************************************************
--------------------------
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= 0.726351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3436673016 9.3516629853
2 0.6196512030 16.8615669613
3 0.7239588298 19.6999218705
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.305648129730628
@@ 3 2 -112.029664228360332
@@ 3 3 -111.925356601547961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1743 %
Double Excitation Contribution (+/-): 0.1212 % / 0.7045 %
||T1||/||T2|| : 10.9592
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 | | 0.968211 |
| 3 1 | 2 3 | 12 | | -0.205549 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.031276 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.032415 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.023574 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.022335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3058 %
Double Excitation Contribution (+/-): 0.3842 % / 1.3100 %
||T1||/||T2|| : 7.6174
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 | | 0.954999 |
| 3 1 | 2 2 | 7 | | -0.229921 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.027590 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.039990 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.052891 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.036199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198299
Printed all double excitations greater than 0.026032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9466 %
Double Excitation Contribution (+/-): 0.1698 % / 0.8836 %
||T1||/||T2|| : 9.6916
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 | | 0.204800 |
| 3 1 | 2 3 | 12 | | 0.964993 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.022311 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021876 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (+) 470 | 0.022084 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.047348 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.022979 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.027139 |
| 2 2 3 1 | 4 3 1 3 | 15 13 | (-) 1411 | 0.025252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198944
Printed all double excitations greater than 0.020527
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= 0.723959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343670 9.351726
2 0.619644 16.861383
3 0.723961 19.699979
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -111.925354495860134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1743 %
Double Excitation Contribution (+/-): 0.1212 % / 0.7045 %
||T1||/||T2|| : 10.9592
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 | | 0.968211 |
| 3 1 | 2 3 | 12 | | -0.205549 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.031276 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.032415 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.023574 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.022335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3058 %
Double Excitation Contribution (+/-): 0.3842 % / 1.3100 %
||T1||/||T2|| : 7.6174
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 | | 0.954999 |
| 3 1 | 2 2 | 7 | | -0.229921 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.027590 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.039990 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.052891 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.036199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198299
Printed all double excitations greater than 0.026032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9466 %
Double Excitation Contribution (+/-): 0.1698 % / 0.8836 %
||T1||/||T2|| : 9.6916
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 | | 0.204798 |
| 3 1 | 2 3 | 12 | | 0.964994 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.022311 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021876 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (+) 470 | 0.022084 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.047348 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.022979 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.027139 |
| 2 2 3 1 | 4 3 1 3 | 15 13 | (-) 1411 | 0.025252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198944
Printed all double excitations greater than 0.020527
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= 0.619644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343808 9.355482
2 0.619598 16.860126
Converged root to diff. 0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.029717201030351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1763 %
Double Excitation Contribution (+/-): 0.1209 % / 0.7028 %
||T1||/||T2|| : 10.9728
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 | | 0.968220 |
| 3 1 | 2 3 | 12 | | -0.205550 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.031241 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.032354 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.023533 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.022301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199175
Printed all double excitations greater than 0.018152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3196 %
Double Excitation Contribution (+/-): 0.3808 % / 1.2996 %
||T1||/||T2|| : 7.6492
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 | | 0.955091 |
| 3 1 | 2 2 | 7 | | -0.229875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.027421 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.039716 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.052535 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.035903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025926
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344131 9.364269
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.344131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344130 9.364263
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.305185098004884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1824 %
Double Excitation Contribution (+/-): 0.1203 % / 0.6973 %
||T1||/||T2|| : 11.0139
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 | | 0.968230 |
| 3 1 | 2 3 | 12 | | -0.205620 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.031138 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.032140 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.023409 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.022130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018085
*******************************************************************************
--------------------------
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= 0.996516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6471503082 17.6098556791
2 0.6474170551 17.6171142315
3 0.9174093840 24.9639792269
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.002165123131419
@@ 4 2 -112.001898376231196
@@ 4 3 -111.731906047334405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4325 %
Double Excitation Contribution : 3.5675 %
||T1||/||T2|| : 5.1991
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 | | -0.674217 |
| 3 2 | 1 1 | 7 | | 0.674217 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.051615 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.051615 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.051615 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.051615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.196400
Printed all double excitations greater than 0.037776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6643 %
Double Excitation Contribution : 7.3357 %
||T1||/||T2|| : 3.5542
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 | | 0.663374 |
| 3 2 | 1 1 | 7 | | 0.663374 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.165925 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.063060 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.063060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.192525
Printed all double excitations greater than 0.054169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6030 %
Double Excitation Contribution : 95.3970 %
||T1||/||T2|| : 0.2197
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 | | 0.115120 |
| 3 2 | 1 1 | 7 | | 0.115120 |
| 4 1 | 1 3 | 5 | | 0.131440 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.233367 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.233367 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.839936 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.212028 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.212028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.042909
Printed all double excitations greater than 0.195343
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= 0.917409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647202 17.611271
2 0.647572 17.621341
3 0.919516 25.021304
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= 0.919516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647201 17.611243
2 0.647569 17.621245
3 0.919461 25.019817
Converged root to diff. 0.000055 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.729854035516666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4463 %
Double Excitation Contribution : 3.5537 %
||T1||/||T2|| : 5.2096
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 | | -0.674273 |
| 3 2 | 1 1 | 7 | | 0.674273 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.051420 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.051420 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.051420 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.051420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.196414
Printed all double excitations greater than 0.037703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7268 %
Double Excitation Contribution : 7.2732 %
||T1||/||T2|| : 3.5706
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 | | 0.663597 |
| 3 2 | 1 1 | 7 | | 0.663597 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.164612 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.062854 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.062854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.192590
Printed all double excitations greater than 0.053938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5623 %
Double Excitation Contribution : 95.4377 %
||T1||/||T2|| : 0.2186
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 | | 0.113858 |
| 3 2 | 1 1 | 7 | | 0.113858 |
| 4 1 | 1 3 | 5 | | 0.132197 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.233520 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.233520 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.839532 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.212940 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.212940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.042719
Printed all double excitations greater than 0.195384
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= 0.647569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647373 17.615927
2 0.648027 17.633717
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= 0.648027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647373 17.615921
2 0.648027 17.633700
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.001288854410461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4888 %
Double Excitation Contribution : 3.5112 %
||T1||/||T2|| : 5.2421
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 | | -0.674427 |
| 3 2 | 1 1 | 7 | | 0.674427 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.050839 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.050839 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.050839 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.050839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.196457
Printed all double excitations greater than 0.037477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9129 %
Double Excitation Contribution : 7.0871 %
||T1||/||T2|| : 3.6208
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 | | 0.664266 |
| 3 2 | 1 1 | 7 | | 0.664266 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.160648 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.062245 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.062245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.192783
Printed all double excitations greater than 0.053243
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.647373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647373 17.615929
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.001941937576873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4888 %
Double Excitation Contribution : 3.5112 %
||T1||/||T2|| : 5.2421
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 | | -0.674427 |
| 3 2 | 1 1 | 7 | | 0.674427 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.050839 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.050839 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.050839 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.050839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.196457
Printed all double excitations greater than 0.037477
*******************************************************************************
--------------------------
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= 0.965448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6160395273 16.7632882645
2 0.6359796518 17.3058866541
3 0.8836711830 24.0459160751
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.033275904121183
@@ 4 2 -112.013335779599004
@@ 4 3 -111.765644248398914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0735 %
Double Excitation Contribution (+/-): 0.1625 % / 0.7640 %
||T1||/||T2|| : 10.3409
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 | | 0.677644 |
| 3 2 | 1 1 | 7 | | 0.677644 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.024619 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.024619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8389 %
Double Excitation Contribution (+/-): 0.1971 % / 1.9640 %
||T1||/||T2|| : 6.7285
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 | | -0.678596 |
| 3 2 | 1 1 | 7 | | 0.678596 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.090268 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.030982 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.030982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.197827
Printed all double excitations greater than 0.029401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4963 %
Double Excitation Contribution (+/-): 6.4592 % / 84.0445 %
||T1||/||T2|| : 0.3239
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 | | -0.205778 |
| 2 3 | 2 1 | 13 | | 0.064906 |
| 3 2 | 1 1 | 7 | | 0.205778 |
| 3 2 | 2 1 | 8 | | -0.064906 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.289173 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.222988 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.289173 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.739358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9256
Printed all single excitations greater than 0.061632
Printed all double excitations greater than 0.190267
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= 0.883671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.616068 16.764050
2 0.636147 17.310446
3 0.885827 24.104574
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= 0.885827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.616068 16.764075
2 0.636145 17.310398
3 0.885772 24.103073
Converged root to diff. 0.000055 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.763543777087591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0766 %
Double Excitation Contribution (+/-): 0.1620 % / 0.7615 %
||T1||/||T2|| : 10.3581
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 | | 0.677662 |
| 3 2 | 1 1 | 7 | | 0.677662 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.024543 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.024543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8597 %
Double Excitation Contribution (+/-): 0.1962 % / 1.9441 %
||T1||/||T2|| : 6.7618
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 | | -0.678664 |
| 3 2 | 1 1 | 7 | | 0.678664 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.089485 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.030854 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.030854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.197848
Printed all double excitations greater than 0.029260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2847 %
Double Excitation Contribution (+/-): 6.4724 % / 84.2429 %
||T1||/||T2|| : 0.3199
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 | | -0.203408 |
| 2 3 | 2 1 | 13 | | 0.064329 |
| 3 2 | 1 1 | 7 | | 0.203408 |
| 3 2 | 2 1 | 8 | | -0.064329 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.289468 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.223180 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.289468 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.739759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9250
Printed all single excitations greater than 0.060942
Printed all double excitations greater than 0.190489
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= 0.636145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.616144 16.766121
2 0.636595 17.322642
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= 0.636595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.616144 16.766125
2 0.636595 17.322640
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.012720113561016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0862 %
Double Excitation Contribution (+/-): 0.1607 % / 0.7531 %
||T1||/||T2|| : 10.4134
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 | | 0.677693 |
| 3 2 | 1 1 | 7 | | 0.677693 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.024271 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.024271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9169 %
Double Excitation Contribution (+/-): 0.1942 % / 1.8889 %
||T1||/||T2|| : 6.8560
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 | | -0.678853 |
| 3 2 | 1 1 | 7 | | 0.678853 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.087272 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.030538 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.030538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.197906
Printed all double excitations greater than 0.028866
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.616144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.616155 16.766423
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.033160702487066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0869 %
Double Excitation Contribution (+/-): 0.1605 % / 0.7525 %
||T1||/||T2|| : 10.4173
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 | | 0.677694 |
| 3 2 | 1 1 | 7 | | 0.677694 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.024257 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.024257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.019111
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.3847034167
Total MP2 energy: -112.6299478996
Total CC2 energy: -112.6316017531
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5793481 | 15.76486 | 127152.200 | 97.09 |
| ^1A1 | 2 | 0.6603736 | 17.96968 | 144935.241 | 97.92 |
| ^1A1 | 3 | 0.7708536 | 20.97599 | 169182.805 | 97.10 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5496062 | 14.95555 | 120624.621 | 99.25 |
| ^3A1 | 2 | 0.5848174 | 15.91369 | 128352.583 | 99.41 |
| ^3A1 | 3 | 0.6201444 | 16.87499 | 136105.953 | 99.37 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4460237 | 12.13692 | 97890.896 | 97.24 |
| ^1B1 | 2 | 0.6647017 | 18.08745 | 145885.166 | 95.83 |
| ^1B1 | 3 | 0.7720929 | 21.00972 | 169454.793 | 98.05 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3449362 | 9.38619 | 75704.748 | 99.52 |
| ^3B1 | 2 | 0.6178566 | 16.81273 | 135603.838 | 98.78 |
| ^3B1 | 3 | 0.7310355 | 19.89249 | 160443.740 | 99.58 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4460237 | 12.13692 | 97890.896 | 97.24 |
| ^1B2 | 2 | 0.6647017 | 18.08745 | 145885.166 | 95.83 |
| ^1B2 | 3 | 0.7720929 | 21.00972 | 169454.793 | 98.05 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3449362 | 9.38619 | 75704.748 | 99.52 |
| ^3B2 | 2 | 0.6178566 | 16.81273 | 135603.838 | 98.78 |
| ^3B2 | 3 | 0.7310355 | 19.89249 | 160443.740 | 99.58 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6518397 | 17.73746 | 143062.284 | 97.82 |
| ^1A2 | 2 | 0.6603738 | 17.96969 | 144935.304 | 97.37 |
| ^1A2 | 3 | 1.0258573 | 27.91500 | 225149.644 | 96.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6201429 | 16.87495 | 136105.635 | 99.37 |
| ^3A2 | 2 | 0.6499304 | 17.68551 | 142643.234 | 99.20 |
| ^3A2 | 3 | 1.0081682 | 27.43365 | 221267.343 | 99.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.0522536951
2 ^1A1 -111.9712281982
3 ^1A1 -111.8607481665
1 ^3A1 -112.0819955357
2 ^3A1 -112.0467843477
3 ^3A1 -112.0114573973
1 ^1B1 -112.1855780072
2 ^1B1 -111.9669000236
3 ^1B1 -111.8595088997
1 ^3B1 -112.2866655386
2 ^3B1 -112.0137451986
3 ^3B1 -111.9005662780
1 ^1B2 -112.1855780072
2 ^1B2 -111.9669000236
3 ^1B2 -111.8595088997
1 ^3B2 -112.2866655386
2 ^3B2 -112.0137451986
3 ^3B2 -111.9005662780
1 ^1A2 -111.9797620170
2 ^1A2 -111.9712279117
3 ^1A2 -111.6057444814
1 ^3A2 -112.0114588440
2 ^3A2 -111.9816713521
3 ^3A2 -111.6234335482
Total SCF energy: -112.3847034167
Total RSTAR energy: -112.6316017531
Total CCSD energy: -112.6434497803
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5746354 | 15.63662 | 126117.885 | 95.15 |
| ^1A1 | 2 | 0.6503440 | 17.69676 | 142734.010 | 95.83 |
| ^1A1 | 3 | 0.7682147 | 20.90418 | 168603.627 | 95.46 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5467976 | 14.87912 | 120008.207 | 98.84 |
| ^3A1 | 2 | 0.5786238 | 15.74516 | 126993.250 | 99.23 |
| ^3A1 | 3 | 0.6159587 | 16.76109 | 135187.318 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4409384 | 11.99854 | 96774.792 | 95.19 |
| ^1B1 | 2 | 0.6649914 | 18.09534 | 145948.733 | 94.56 |
| ^1B1 | 3 | 0.7657134 | 20.83612 | 168054.675 | 95.50 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3451023 | 9.39071 | 75741.204 | 99.26 |
| ^3B1 | 2 | 0.6184350 | 16.82847 | 135730.803 | 98.66 |
| ^3B1 | 3 | 0.7263507 | 19.76501 | 159415.551 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4409384 | 11.99854 | 96774.792 | 95.19 |
| ^1B2 | 2 | 0.6649914 | 18.09534 | 145948.733 | 94.56 |
| ^1B2 | 3 | 0.7657134 | 20.83612 | 168054.675 | 95.50 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3451023 | 9.39071 | 75741.204 | 99.26 |
| ^3B2 | 2 | 0.6184350 | 16.82847 | 135730.803 | 98.66 |
| ^3B2 | 3 | 0.7263507 | 19.76501 | 159415.551 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6480768 | 17.63507 | 142236.420 | 96.91 |
| ^1A2 | 2 | 0.6503433 | 17.69674 | 142733.855 | 94.33 |
| ^1A2 | 3 | 0.9965157 | 27.11657 | 218709.921 | 4.92 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6159580 | 16.76107 | 135187.158 | 99.19 |
| ^3A2 | 2 | 0.6391505 | 17.39217 | 140277.322 | 98.38 |
| ^3A2 | 3 | 0.9654482 | 26.27118 | 211891.381 | 5.65 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.0688144085
2 ^1A1 -111.9931057731
3 ^1A1 -111.8752351260
1 ^3A1 -112.0966521532
2 ^3A1 -112.0648259537
3 ^3A1 -112.0274910325
1 ^1B1 -112.2025113793
2 ^1B1 -111.9784584153
3 ^1B1 -111.8777363350
1 ^3B1 -112.2983474571
2 ^3B1 -112.0250147334
3 ^3B1 -111.9170990769
1 ^1B2 -112.2025113793
2 ^1B2 -111.9784584153
3 ^1B2 -111.8777363350
1 ^3B2 -112.2983474571
2 ^3B2 -112.0250147334
3 ^3B2 -111.9170990769
1 ^1A2 -111.9953729594
2 ^1A2 -111.9931064794
3 ^1A2 -111.6469340457
1 ^3A2 -112.0274917617
2 ^3A2 -112.0042992656
3 ^3A2 -111.6780016002
Total SCF energy: -112.3847034167
Total RSTAR energy: -112.6434497803
Total CC3 energy: -112.6493154314
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5727909 | 15.58643 | 125713.078 | 94.46 |
| ^1A1 | 2 | 0.6480276 | 17.63373 | 142225.620 | 94.92 |
| ^1A1 | 3 | 0.7664769 | 20.85690 | 168222.244 | 94.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5450491 | 14.83154 | 119624.449 | 98.67 |
| ^3A1 | 2 | 0.5793258 | 15.76426 | 127147.325 | 99.15 |
| ^3A1 | 3 | 0.6161543 | 16.76641 | 135230.233 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4393948 | 11.95654 | 96436.002 | 94.57 |
| ^1B1 | 2 | 0.6651439 | 18.09949 | 145982.215 | 93.07 |
| ^1B1 | 3 | 0.7630508 | 20.76367 | 167470.291 | 94.77 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3441303 | 9.36426 | 75527.877 | 99.18 |
| ^3B1 | 2 | 0.6195982 | 16.86013 | 135986.092 | 98.32 |
| ^3B1 | 3 | 0.7239609 | 19.69998 | 158891.058 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4393948 | 11.95654 | 96436.002 | 94.57 |
| ^1B2 | 2 | 0.6651439 | 18.09949 | 145982.215 | 93.07 |
| ^1B2 | 3 | 0.7630508 | 20.76367 | 167470.291 | 94.77 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3441303 | 9.36426 | 75527.877 | 99.18 |
| ^3B2 | 2 | 0.6195982 | 16.86013 | 135986.092 | 98.32 |
| ^3B2 | 3 | 0.7239609 | 19.69998 | 158891.058 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6473735 | 17.61593 | 142082.058 | 96.49 |
| ^1A2 | 2 | 0.6480266 | 17.63370 | 142225.393 | 92.91 |
| ^1A2 | 3 | 0.9194614 | 25.01982 | 201798.449 | 4.56 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6161547 | 16.76642 | 135230.331 | 99.09 |
| ^3A2 | 2 | 0.6365953 | 17.32264 | 139716.521 | 97.92 |
| ^3A2 | 3 | 0.8857717 | 24.10307 | 194404.406 | 9.28 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.0765244987
2 ^1A1 -112.0012878211
3 ^1A1 -111.8828384827
1 ^3A1 -112.1042663334
2 ^3A1 -112.0699895854
3 ^3A1 -112.0331611495
1 ^1B1 -112.2099206700
2 ^1B1 -111.9841715119
3 ^1B1 -111.8862646327
1 ^3B1 -112.3051850980
2 ^3B1 -112.0297172010
3 ^3B1 -111.9253544959
1 ^1B2 -112.2099206700
2 ^1B2 -111.9841715119
3 ^1B2 -111.8862646327
1 ^3B2 -112.3051850980
2 ^3B2 -112.0297172010
3 ^3B2 -111.9253544959
1 ^1A2 -112.0019419376
2 ^1A2 -112.0012888544
3 ^1A2 -111.7298540355
1 ^3A2 -112.0331607025
2 ^3A2 -112.0127201136
3 ^3A2 -111.7635437771
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 673.496 103.044
Date and time (Linux) : Wed Oct 9 14:41:04 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 11 minutes 14 seconds
Total wall time used in DALTON: 1 minute 43 seconds
Date and time (Linux) : Wed Oct 9 14:41:04 2019
Host name : nazare087.cluster
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