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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:38:33 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.91720642 Isotope 1
5 : 0.00000000 0.00000000 -1.58279358 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5827935776
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9172064224
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.199063 0.000000 1.000000 0.000000
IC 12.199063 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 41427.69 MHz ( 1.381879 cm-1)
@ Nuclear repulsion energy : 18.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B pz 6
5 B pz 9
6 B dxx 10
7 B dyy 13
8 B dzz 15
9 F s 16
10 F s 17
11 F s 18
12 F pz 21
13 F pz 24
14 F dxx 25
15 F dyy 28
16 F dzz 30
Symmetry B1 ( 2)
17 B px 4
18 B px 7
19 B dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 B py 5
24 B py 8
25 B dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 B dxy 11
30 F dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.34088991 0.86645568 2.89018505
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: 0.08 seconds
Total wall time used in HERMIT: 0.05 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.384449 -7.702241 -1.716774 -0.800786 -0.399104
-0.181747
Huckel EWMO eigenvalues for symmetry : 2
-0.764906 -0.274994
Huckel EWMO eigenvalues for symmetry : 3
-0.764906 -0.274994
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:38:33 2019
Host name : nazare078.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 -123.968780628 1.40D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.997664
@ MULPOP B 0.35; F -0.35;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.094592632 3.29D-01 -1.26D-01 5 1 1 0
Virial theorem: -V/T = 2.003096
@ MULPOP B 0.16; F -0.16;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.104493980 1.38D-01 -9.90D-03 5 1 1 0
Virial theorem: -V/T = 2.000124
@ MULPOP B 0.19; F -0.19;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.105830496 5.33D-02 -1.34D-03 5 1 1 0
Virial theorem: -V/T = 2.002073
@ MULPOP B 0.17; F -0.17;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.106035760 1.25D-02 -2.05D-04 5 1 1 0
Virial theorem: -V/T = 2.001427
@ MULPOP B 0.17; F -0.17;
-----------------------------------------------------------------------------
@ 6 -124.106058368 2.10D-03 -2.26D-05 5 1 1 0
Virial theorem: -V/T = 2.001442
@ MULPOP B 0.17; F -0.17;
-----------------------------------------------------------------------------
@ 7 -124.106058880 2.02D-04 -5.12D-07 5 1 1 0
Virial theorem: -V/T = 2.001455
@ MULPOP B 0.17; F -0.17;
-----------------------------------------------------------------------------
@ 8 -124.106058888 3.12D-05 -7.93D-09 5 1 1 0
Virial theorem: -V/T = 2.001454
@ MULPOP B 0.17; F -0.17;
-----------------------------------------------------------------------------
@ 9 -124.106058888 3.44D-06 -1.17D-10 5 1 1 0
Virial theorem: -V/T = 2.001454
@ MULPOP B 0.17; F -0.17;
-----------------------------------------------------------------------------
@ 10 -124.106058888 5.14D-07 -1.34D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.106058888231 5.14D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.36831746 -7.73143892 -1.67175594 -0.82720666 -0.41032175
0.23804022 0.44465992 0.67380070 0.87915210 1.13811468
1.66889137 1.67722399 2.29187032 3.92912723 4.41423623
8.07245225
2 B1 -0.71921256 0.09457949 0.46928871 1.00977008 1.53816013
4.09208227
3 B2 -0.71921256 0.09457949 0.46928871 1.00977008 1.53816013
4.09208227
4 A2 0.87915210 3.92912723
E(LUMO) : 0.09457949 au (symmetry 3)
- E(HOMO) : -0.41032175 au (symmetry 1)
------------------------------------------
gap : 0.50490124 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.030 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.106058888231
@ Nuclear repulsion: 18.000000000000
@ Electronic energy: -142.106058888231
@ Final gradient norm: 0.000000513768
Date and time (Linux) : Wed Oct 9 15:38:33 2019
Host name : nazare078.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0002 1.0010 -0.0170 -0.0011 0.0069 0.0881 0.5818
2 B :s 0.0008 0.0071 0.1780 -0.4960 -0.7698 0.1669 2.5452
3 B :s -0.0000 -0.0007 -0.0801 0.2440 -0.1621 -0.8737 -3.4173
4 B :pz 0.0008 0.0088 0.1631 -0.3257 0.5173 -0.2033 -0.6479
5 B :pz 0.0000 -0.0044 -0.0749 0.1874 -0.1141 -1.0698 0.7083
6 B :dxx -0.0000 -0.0015 -0.0108 0.0121 -0.0085 0.0160 0.1789
7 B :dyy -0.0000 -0.0015 -0.0108 0.0121 -0.0085 0.0160 0.1789
8 B :dzz 0.0001 0.0008 0.0212 -0.0358 0.0316 0.0011 0.1924
9 F :s 1.0006 0.0003 -0.0029 0.0003 0.0014 -0.0344 -0.0009
10 F :s 0.0039 0.0024 0.9407 0.2317 0.0900 0.1977 0.0347
11 F :s -0.0024 -0.0068 -0.0560 0.1297 0.0079 0.7535 0.0463
12 F :pz -0.0012 -0.0019 -0.1034 0.8540 -0.2428 -0.1188 0.0871
13 F :pz 0.0013 0.0040 0.0309 -0.0669 0.0071 -0.1029 0.0145
14 F :dxx -0.0006 0.0002 -0.0009 0.0019 -0.0014 -0.0170 -0.0022
15 F :dyy -0.0006 0.0002 -0.0009 0.0019 -0.0014 -0.0170 -0.0022
16 F :dzz -0.0006 0.0004 0.0082 -0.0158 0.0036 -0.0109 -0.0041
Orbital 8 9 10 11 12 13 14
1 B :s -0.2561 -0.0000 -0.4548 -0.2195 0.0836 0.3296 -0.0000
2 B :s -1.3265 0.0000 -2.2299 0.3758 1.8136 0.9408 -0.0000
3 B :s 1.4204 0.0000 1.0188 1.0625 0.2437 -0.2437 0.0000
4 B :pz -1.3661 0.0000 -1.7466 -0.4318 -0.7336 1.5099 -0.0000
5 B :pz 1.3528 -0.0000 0.7759 0.5000 0.1469 -0.1447 0.0000
6 B :dxx -0.1800 0.4992 0.3710 -0.5592 -0.4708 0.0288 0.0431
7 B :dyy -0.1800 -0.4992 0.3710 -0.5592 -0.4708 0.0288 -0.0431
8 B :dzz 0.2697 -0.0000 -0.5968 -0.2114 -1.1254 0.5138 -0.0000
9 F :s 0.0484 0.0000 0.0319 0.0896 0.0340 0.7410 -0.0000
10 F :s 0.2843 0.0000 0.4583 0.3808 0.2261 2.8974 -0.0000
11 F :s -0.5493 -0.0000 0.8887 -0.6065 0.6622 -5.1871 0.0000
12 F :pz -0.5699 -0.0000 0.1571 1.1118 -0.7032 -0.1349 -0.0000
13 F :pz 0.1152 0.0000 -1.4073 -1.6004 0.3003 1.1835 0.0000
14 F :dxx 0.0203 0.0111 0.0215 0.0264 -0.0026 0.1063 -0.5009
15 F :dyy 0.0203 -0.0111 0.0215 0.0264 -0.0026 0.1063 0.5009
16 F :dzz -0.0104 -0.0000 -0.0173 0.0171 0.0397 0.2402 0.0000
Orbital 15
1 B :s -0.3413
2 B :s -1.4910
3 B :s 0.8058
4 B :pz -1.2870
5 B :pz 0.5519
6 B :dxx 0.0918
7 B :dyy 0.0918
8 B :dzz -0.2596
9 F :s -0.2634
10 F :s -1.0410
11 F :s 1.9569
12 F :pz 0.1082
13 F :pz -0.8661
14 F :dxx -0.3022
15 F :dyy -0.3022
16 F :dzz 0.6013
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.1912 -0.6401 -1.6930 0.0297 0.2069 0.2338
2 B :px 0.0427 -0.4488 1.7700 0.1246 0.2097 -0.0713
3 B :dxz -0.0471 -0.0038 -0.0117 1.1060 0.4300 0.3095
4 F :px -0.9281 0.2990 0.0826 -0.3888 1.3073 0.1054
5 F :px -0.0085 0.1187 -0.0404 -0.1319 -1.9439 -0.3068
6 F :dxz 0.0165 0.0064 0.0191 -0.0282 -0.0455 1.0251
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.1912 -0.6401 -1.6930 0.0297 0.2069 0.2338
2 B :py 0.0427 -0.4488 1.7700 0.1246 0.2097 -0.0713
3 B :dyz -0.0471 -0.0038 -0.0117 1.1060 0.4300 0.3095
4 F :py -0.9281 0.2990 0.0826 -0.3888 1.3073 0.1054
5 F :py -0.0085 0.1187 -0.0404 -0.1319 -1.9439 -0.3068
6 F :dyz 0.0165 0.0064 0.0191 -0.0282 -0.0455 1.0251
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9983 -0.0863
2 F :dxy -0.0222 1.0018
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 15:38:33 2019
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3683
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7314
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 : -124.3611653980667171
Iter. 1: Coupled cluster CC2 energy : -124.3607739107656869
Iter. 2: Coupled cluster CC2 energy : -124.3651079442555414
Iter. 3: Coupled cluster CC2 energy : -124.3669216806525668
Iter. 4: Coupled cluster CC2 energy : -124.3669574760139085
Iter. 5: Coupled cluster CC2 energy : -124.3669474354942821
Iter. 6: Coupled cluster CC2 energy : -124.3669504813901625
Iter. 7: Coupled cluster CC2 energy : -124.3669512957406198
Iter. 8: Coupled cluster CC2 energy : -124.3669508593471704
Iter. 9: Coupled cluster CC2 energy : -124.3669508431714519
Iter. 10: Coupled cluster CC2 energy : -124.3669508788850209
Iter. 11: Coupled cluster CC2 energy : -124.3669508745195316
CC2 energy converged to within 0.10D-07 is -124.366950874520
Final 2-norm of the CC vector function: 2.53725277D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1060588882
Total MP2 energy: -124.3611653981
Total CC2 energy: -124.3669508745
+--------------------------------------------+
! 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 0.3925148567 10.6808725749
2 0.4090559042 11.1309773717
3 0.4606193002 12.5340887529
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.974436017779169
@@ 1 2 -123.957894970349770
@@ 1 3 -123.906331574297582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7772 %
Double Excitation Contribution : 3.2228 %
||T1||/||T2|| : 5.4799
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 | | 0.901802 |
| 2 2 | 1 1 | 34 | | 0.263533 |
| 3 3 | 1 1 | 39 | | 0.263533 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.077986 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.040898 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.040898 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.057850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196751
Printed all double excitations greater than 0.035904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7840 %
Double Excitation Contribution : 5.2160 %
||T1||/||T2|| : 4.2629
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 | | -0.673791 |
| 3 3 | 1 1 | 39 | | 0.673791 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 2 | 34 14 | 575 | 0.049038 |
| 3 1 3 1 | 1 3 1 2 | 39 14 | 755 | -0.049038 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.088589 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.088589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.194714
Printed all double excitations greater than 0.045677
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9387 %
Double Excitation Contribution : 7.0613 %
||T1||/||T2|| : 3.6279
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 | | -0.331163 |
| 2 2 | 1 1 | 34 | | 0.617118 |
| 3 3 | 1 1 | 39 | | 0.617118 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.086626 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.144106 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.086626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.192809
Printed all double excitations greater than 0.053146
--------------------------
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 0.3421510753 9.3104043686
2 0.3844936944 10.4626056435
3 0.3978888069 10.8271051967
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.024799799191499
@@ 1 2 -123.982457180159756
@@ 1 3 -123.969062067644003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4695 %
Double Excitation Contribution (+/-): 0.1597 % / 0.3708 %
||T1||/||T2|| : 13.6928
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 | | 0.957136 |
| 1 1 | 3 3 | 25 | | 0.232266 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.026532 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.016155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2335 %
Double Excitation Contribution (+/-): 0.9210 % / 0.8455 %
||T1||/||T2|| : 7.4572
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 | | 0.676643 |
| 3 3 | 1 1 | 39 | | 0.676643 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.064292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198226
Printed all double excitations greater than 0.026582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0474 %
Double Excitation Contribution (+/-): 0.5234 % / 1.4292 %
||T1||/||T2|| : 7.0861
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 | | 0.683645 |
| 3 3 | 1 1 | 39 | | -0.683645 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.073524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198038
Printed all double excitations greater than 0.027947
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2417245753 6.5776602924
2 0.5218982998 14.2015751531
3 0.5464439664 14.8694967186
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.125226299185300
@@ 2 2 -123.845052574767223
@@ 2 3 -123.820506908132344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4440 %
Double Excitation Contribution : 2.5560 %
||T1||/||T2|| : 6.1744
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 | | 0.961916 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052874 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.034405 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.050646 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.046450 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.036060 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.045333 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.046450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197427
Printed all double excitations greater than 0.031975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8993 %
Double Excitation Contribution : 6.1007 %
||T1||/||T2|| : 3.9232
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 | | 0.885687 |
| 2 1 | 2 3 | 12 | | -0.287192 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.071836 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.087424 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.057140 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.096973 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.060021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.193803
Printed all double excitations greater than 0.049399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9428 %
Double Excitation Contribution : 3.0572 %
||T1||/||T2|| : 5.6312
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 | | 0.285725 |
| 2 1 | 2 3 | 12 | | 0.922060 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.119015 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.037060 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.036411 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | -0.036602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196919
Printed all double excitations greater than 0.034969
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1242321245 3.3805280707
2 0.4917229422 13.3804619051
3 0.5226131468 14.2210271317
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.242718750030718
@@ 2 2 -123.875227932317870
@@ 2 3 -123.844337727684206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7232 %
Double Excitation Contribution (+/-): 0.0610 % / 0.2158 %
||T1||/||T2|| : 18.9805
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 | | 0.960750 |
| 2 1 | 2 3 | 12 | | 0.264887 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.017318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199723
Printed all double excitations greater than 0.010523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0882 %
Double Excitation Contribution (+/-): 0.6080 % / 1.3038 %
||T1||/||T2|| : 7.1628
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 | | 0.922208 |
| 2 1 | 2 2 | 7 | | 0.220926 |
| 2 1 | 2 3 | 12 | | 0.258158 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.033924 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.042820 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.047338 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.046210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198079
Printed all double excitations greater than 0.027654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5048 %
Double Excitation Contribution (+/-): 0.0968 % / 0.3984 %
||T1||/||T2|| : 14.1754
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 | | -0.240315 |
| 2 1 | 1 3 | 11 | | -0.250191 |
| 2 1 | 2 3 | 12 | | 0.929754 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.015158 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.018129 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.019595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199504
Printed all double excitations greater than 0.014074
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2417245753 6.5776602924
2 0.5218982998 14.2015751531
3 0.5464439664 14.8694967186
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.125226299185300
@@ 3 2 -123.845052574767237
@@ 3 3 -123.820506908132344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4440 %
Double Excitation Contribution : 2.5560 %
||T1||/||T2|| : 6.1744
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 | | 0.961916 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.036060 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052874 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.034405 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.050646 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.046450 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.045333 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.046450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197427
Printed all double excitations greater than 0.031975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8993 %
Double Excitation Contribution : 6.1007 %
||T1||/||T2|| : 3.9232
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 | | 0.885687 |
| 3 1 | 2 3 | 12 | | -0.287192 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.071836 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.096973 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.057140 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.087424 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.060021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.193803
Printed all double excitations greater than 0.049399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9428 %
Double Excitation Contribution : 3.0572 %
||T1||/||T2|| : 5.6312
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 | | 0.285725 |
| 3 1 | 2 3 | 12 | | 0.922060 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.037060 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.119015 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.036411 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | -0.036602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196919
Printed all double excitations greater than 0.034969
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1242321245 3.3805280707
2 0.4917229422 13.3804619051
3 0.5226131468 14.2210271317
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.242718750030704
@@ 3 2 -123.875227932317870
@@ 3 3 -123.844337727684220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7232 %
Double Excitation Contribution (+/-): 0.0610 % / 0.2158 %
||T1||/||T2|| : 18.9805
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 | | 0.960750 |
| 3 1 | 2 3 | 12 | | 0.264887 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.017318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199723
Printed all double excitations greater than 0.010523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0882 %
Double Excitation Contribution (+/-): 0.6080 % / 1.3038 %
||T1||/||T2|| : 7.1628
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 | | 0.922208 |
| 3 1 | 2 2 | 7 | | 0.220926 |
| 3 1 | 2 3 | 12 | | 0.258158 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.033924 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.046210 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.047338 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.042820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198079
Printed all double excitations greater than 0.027654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5048 %
Double Excitation Contribution (+/-): 0.0968 % / 0.3984 %
||T1||/||T2|| : 14.1754
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 | | -0.240315 |
| 3 1 | 1 3 | 11 | | -0.250191 |
| 3 1 | 2 3 | 12 | | 0.929754 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.015158 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.018129 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.019595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199504
Printed all double excitations greater than 0.014074
*******************************************************************************
--------------------------
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.307
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4090564403 11.1309919616
2 0.4091974558 11.1348291885
3 0.7762032534 21.1215649545
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.957894434182748
@@ 4 2 -123.957753418683879
@@ 4 3 -123.590747621076744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2028 %
Double Excitation Contribution : 6.7972 %
||T1||/||T2|| : 3.7030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.668147 |
| 3 2 | 1 1 | 7 | | 0.668147 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.091615 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.084075 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.084075 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.091615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.193083
Printed all double excitations greater than 0.052143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8620 %
Double Excitation Contribution : 6.1380 %
||T1||/||T2|| : 3.9105
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 | | -0.670201 |
| 3 2 | 1 1 | 7 | | 0.670201 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.080502 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.080502 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.080502 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.080502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.193765
Printed all double excitations greater than 0.049550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3940 %
Double Excitation Contribution : 7.6060 %
||T1||/||T2|| : 3.4853
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 | | -0.665292 |
| 3 2 | 2 1 | 8 | | -0.665292 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | 0.084978 |
| 3 1 2 1 | 5 9 1 2 | 11 20 | 1099 | 0.055772 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | 0.091828 |
| 4 2 1 2 | 2 1 1 1 | 2 34 | 1314 | 0.055772 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | 0.084978 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | 0.091828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.192244
Printed all double excitations greater than 0.055158
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3978928036 10.8272139518
2 0.4077992090 11.0967809579
3 0.7770590594 21.1448526190
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.969058070969439
@@ 4 2 -123.959151665470984
@@ 4 3 -123.589891815125355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0475 %
Double Excitation Contribution (+/-): 0.5234 % / 1.4291 %
||T1||/||T2|| : 7.0864
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 | | 0.683647 |
| 3 2 | 1 1 | 7 | | 0.683647 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.038685 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.034834 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.034834 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.038685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198038
Printed all double excitations greater than 0.027946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8144 %
Double Excitation Contribution (+/-): 0.5468 % / 1.6388 %
||T1||/||T2|| : 6.6898
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 | | 0.684267 |
| 3 2 | 1 1 | 7 | | -0.684267 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.044907 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.037169 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.037169 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.044907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.197802
Printed all double excitations greater than 0.029568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3555 %
Double Excitation Contribution (+/-): 0.7533 % / 1.8912 %
||T1||/||T2|| : 6.0675
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 | | -0.682419 |
| 3 2 | 2 1 | 8 | | -0.682419 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | -0.042488 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | -0.034776 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | -0.046005 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | 0.034776 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | -0.042488 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | -0.046005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.197338
Printed all double excitations greater than 0.032524
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 : -124.3669508745195316
Iter. 1: Coupled cluster CCSD energy : -124.3671846383542317
Iter. 2: Coupled cluster CCSD energy : -124.3755279676235972
Iter. 3: Coupled cluster CCSD energy : -124.3772266838314522
Iter. 4: Coupled cluster CCSD energy : -124.3769528895002310
Iter. 5: Coupled cluster CCSD energy : -124.3769508049490184
Iter. 6: Coupled cluster CCSD energy : -124.3769095085277172
Iter. 7: Coupled cluster CCSD energy : -124.3769050850198568
Iter. 8: Coupled cluster CCSD energy : -124.3769041415861665
Iter. 9: Coupled cluster CCSD energy : -124.3769043082398724
Iter. 10: Coupled cluster CCSD energy : -124.3769040804025536
Iter. 11: Coupled cluster CCSD energy : -124.3769040964392474
Iter. 12: Coupled cluster CCSD energy : -124.3769040875807406
CCSD energy converged to within 0.10D-07 is -124.376904087581
Final 2-norm of the CC vector function: 3.16684528D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1060588882
Total RSTAR energy: -124.3669508745
Total CCSD energy: -124.3769040876
+--------------------------------------------+
! 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 0.3980665218 10.8319410650
2 0.4050796112 11.0227769373
3 0.4623786060 12.5819618994
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.978837565812015
@@ 1 2 -123.971824476332898
@@ 1 3 -123.914525481542725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7820 %
Double Excitation Contribution : 5.2180 %
||T1||/||T2|| : 4.2620
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 | | 0.930886 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.055816 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.113803 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.066019 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.052206 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.052206 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.049964 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.049964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.194712
Printed all double excitations greater than 0.045686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4815 %
Double Excitation Contribution : 19.5185 %
||T1||/||T2|| : 2.0306
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 | | -0.616181 |
| 3 3 | 1 1 | 39 | | 0.616181 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.233677 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.129134 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.233677 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.129134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.179423
Printed all double excitations greater than 0.088360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.8670 %
Double Excitation Contribution : 65.1330 %
||T1||/||T2|| : 0.7317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 26 | | 0.212487 |
| 2 2 | 1 1 | 34 | | -0.380578 |
| 3 3 | 1 1 | 39 | | 0.380578 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.486974 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.265250 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.486974 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.265250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.118097
Printed all double excitations greater than 0.161410
--------------------------
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 0.3497579334 9.5173975068
2 0.3890297808 10.5860388341
3 0.4047343831 11.0133828014
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.027146154160874
@@ 1 2 -123.987874306795703
@@ 1 3 -123.972169704486660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0676 %
Double Excitation Contribution (+/-): 0.1844 % / 0.7480 %
||T1||/||T2|| : 10.3079
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 | | 0.960150 |
| 1 1 | 3 3 | 25 | | 0.230765 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.037495 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.028434 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.020072 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.020072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199065
Printed all double excitations greater than 0.019312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1312 %
Double Excitation Contribution (+/-): 0.7629 % / 1.1059 %
||T1||/||T2|| : 7.2463
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 | | 0.677579 |
| 3 3 | 1 1 | 39 | | 0.677579 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.028308 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.028308 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.047175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.198122
Printed all double excitations greater than 0.027341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0126 %
Double Excitation Contribution (+/-): 0.4992 % / 1.4882 %
||T1||/||T2|| : 7.0227
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 | | 0.682164 |
| 3 3 | 1 1 | 39 | | -0.682164 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.028529 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.028529 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.057714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198003
Printed all double excitations greater than 0.028195
*******************************************************************************
--------------------------
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 0.2423467668 6.5945909832
2 0.5234089294 14.2426814768
3 0.5407463177 14.7144558100
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.134557320788858
@@ 2 2 -123.853495158180493
@@ 2 3 -123.836157769920661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9986 %
Double Excitation Contribution : 5.0014 %
||T1||/||T2|| : 4.3583
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 | | 0.949154 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.100114 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.090412 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064455 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.059897 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.194934
Printed all double excitations greater than 0.044727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4248 %
Double Excitation Contribution : 11.5752 %
||T1||/||T2|| : 2.7639
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 | | 0.680798 |
| 2 1 | 2 3 | 12 | | -0.598403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.211465 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.133673 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.070826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.188069
Printed all double excitations greater than 0.068045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1888 %
Double Excitation Contribution : 10.8112 %
||T1||/||T2|| : 2.8722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.196320 |
| 2 1 | 1 2 | 6 | | 0.614337 |
| 2 1 | 2 3 | 12 | | 0.676924 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.121777 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.196044 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.073541 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.102377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.188880
Printed all double excitations greater than 0.065761
*******************************************************************************
--------------------------
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 0.1325312967 3.6063600333
2 0.4999861918 13.6053163640
3 0.5274810619 14.3534898397
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.244372790920167
@@ 2 2 -123.876917895809413
@@ 2 3 -123.849423025647937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5112 %
Double Excitation Contribution (+/-): 0.0633 % / 0.4255 %
||T1||/||T2|| : 14.2686
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 | | 0.959662 |
| 2 1 | 2 3 | 12 | | 0.265242 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021698 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.024796 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020206 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.014286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.013982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7973 %
Double Excitation Contribution (+/-): 0.5234 % / 1.6793 %
||T1||/||T2|| : 6.6632
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 | | 0.927527 |
| 2 1 | 2 2 | 7 | | 0.231697 |
| 2 1 | 2 3 | 12 | | 0.215757 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.034148 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.033867 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | -0.030908 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.035453 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | -0.035376 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.034601 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.031225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197785
Printed all double excitations greater than 0.029683
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8548 %
Double Excitation Contribution (+/-): 0.1069 % / 1.0383 %
||T1||/||T2|| : 9.2910
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 | | -0.205917 |
| 2 1 | 1 3 | 11 | | -0.247848 |
| 2 1 | 2 3 | 12 | | 0.935743 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.030012 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.033379 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.030257 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.023512 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.031252 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.033048 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.024551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021403
*******************************************************************************
--------------------------
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 0.2423467668 6.5945909832
2 0.5234089294 14.2426814768
3 0.5407463177 14.7144558100
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.134557320788858
@@ 3 2 -123.853495158180507
@@ 3 3 -123.836157769920661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9986 %
Double Excitation Contribution : 5.0014 %
||T1||/||T2|| : 4.3583
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 | | 0.949154 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.100114 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.090412 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064455 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.059897 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.194934
Printed all double excitations greater than 0.044727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4248 %
Double Excitation Contribution : 11.5752 %
||T1||/||T2|| : 2.7639
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 | | 0.680798 |
| 3 1 | 2 3 | 12 | | -0.598403 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.211465 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.070826 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.133673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.188069
Printed all double excitations greater than 0.068045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1888 %
Double Excitation Contribution : 10.8112 %
||T1||/||T2|| : 2.8722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.196320 |
| 3 1 | 1 2 | 6 | | 0.614337 |
| 3 1 | 2 3 | 12 | | 0.676924 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.121777 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.196044 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.073541 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.102377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.188880
Printed all double excitations greater than 0.065761
*******************************************************************************
--------------------------
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 0.1325312967 3.6063600333
2 0.4999861918 13.6053163640
3 0.5274810619 14.3534898397
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.244372790920167
@@ 3 2 -123.876917895809413
@@ 3 3 -123.849423025647951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5112 %
Double Excitation Contribution (+/-): 0.0633 % / 0.4255 %
||T1||/||T2|| : 14.2686
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 | | 0.959662 |
| 3 1 | 2 3 | 12 | | 0.265242 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021698 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.024796 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020206 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.014286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.013982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7973 %
Double Excitation Contribution (+/-): 0.5234 % / 1.6793 %
||T1||/||T2|| : 6.6632
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 | | 0.927527 |
| 3 1 | 2 2 | 7 | | 0.231697 |
| 3 1 | 2 3 | 12 | | 0.215757 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.034148 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.035453 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | -0.030908 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.034601 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.033867 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | -0.035376 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.031225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197785
Printed all double excitations greater than 0.029683
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8548 %
Double Excitation Contribution (+/-): 0.1069 % / 1.0383 %
||T1||/||T2|| : 9.2910
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 | | -0.205917 |
| 3 1 | 1 3 | 11 | | -0.247848 |
| 3 1 | 2 3 | 12 | | 0.935743 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.030012 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.030257 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.023512 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.033379 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.031252 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.033048 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.024551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021403
*******************************************************************************
--------------------------
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 0.4050802056 11.0227931112
2 0.4178001112 11.3689193496
3 0.4623784257 12.5819569931
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.971823881952147
@@ 4 2 -123.959103976352409
@@ 4 3 -123.914525661844863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.9064 %
Double Excitation Contribution : 28.0936 %
||T1||/||T2|| : 1.5999
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 | | 0.582428 |
| 3 2 | 1 1 | 7 | | 0.582428 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.441757 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.122061 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.122061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.169595
Printed all double excitations greater than 0.106007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8233 %
Double Excitation Contribution : 6.1767 %
||T1||/||T2|| : 3.8974
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 | | -0.668897 |
| 3 2 | 1 1 | 7 | | 0.668897 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.066086 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.050339 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.066086 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.066086 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.050339 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.066086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.193725
Printed all double excitations greater than 0.049706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.5804 %
Double Excitation Contribution : 76.4196 %
||T1||/||T2|| : 0.5555
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 | | 0.312976 |
| 3 2 | 1 1 | 7 | | 0.312976 |
| 4 1 | 1 3 | 5 | | 0.174761 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.801003 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.218152 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.218152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.097119
Printed all double excitations greater than 0.174837
*******************************************************************************
--------------------------
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 0.3969488166 10.8015267598
2 0.4047325156 11.0133319837
3 0.4443942439 12.0925825122
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.979955270995916
@@ 4 2 -123.972171572001102
@@ 4 3 -123.932509843652440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2902 %
Double Excitation Contribution (+/-): 0.6925 % / 16.0173 %
||T1||/||T2|| : 2.2326
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 | | 0.630260 |
| 3 2 | 1 1 | 7 | | -0.630260 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.350922 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.100921 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.100921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.182527
Printed all double excitations greater than 0.081755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0125 %
Double Excitation Contribution (+/-): 0.4992 % / 1.4883 %
||T1||/||T2|| : 7.0225
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 | | 0.682167 |
| 3 2 | 1 1 | 7 | | 0.682167 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.031872 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.028531 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.028531 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.031872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198003
Printed all double excitations greater than 0.028196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.7809 %
Double Excitation Contribution (+/-): 0.7033 % / 28.5158 %
||T1||/||T2|| : 1.5564
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 | | 0.580932 |
| 3 2 | 1 1 | 7 | | -0.580932 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.478355 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.137138 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.137138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.168263
Printed all double excitations greater than 0.108109
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 : -124.3769040875807406
Iter. 1: Coupled cluster CC3 energy : -124.3843041716919373
Iter. 2: Coupled cluster CC3 energy : -124.3838140463970632
Iter. 3: Coupled cluster CC3 energy : -124.3843229763461693
Iter. 4: Coupled cluster CC3 energy : -124.3844263267326369
Iter. 5: Coupled cluster CC3 energy : -124.3844285325961607
Iter. 6: Coupled cluster CC3 energy : -124.3844261028623777
Iter. 7: Coupled cluster CC3 energy : -124.3844263486876400
Iter. 8: Coupled cluster CC3 energy : -124.3844262238700509
Iter. 9: Coupled cluster CC3 energy : -124.3844262268331420
CC3 energy converged to within 0.10D-07 is -124.384426226833
Final 2-norm of the CC vector function: 1.14999801D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1060588882
Total RSTAR energy: -124.3769040876
Total CC3 energy: -124.3844262268
+--------------------------------------------+
! 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= 0.462379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3895555127 10.6003447272
2 0.3949431241 10.7469490921
3 0.4400308459 11.9738484120
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.994870714133498
@@ 1 2 -123.989483102693285
@@ 1 3 -123.944395380934182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3250 %
Double Excitation Contribution : 6.6750 %
||T1||/||T2|| : 3.7392
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 | | 0.927654 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.059975 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.116128 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.066983 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.068415 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.068415 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.063386 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.063386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.193210
Printed all double excitations greater than 0.051672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.3042 %
Double Excitation Contribution : 36.6958 %
||T1||/||T2|| : 1.3134
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 | | -0.541125 |
| 3 3 | 1 1 | 39 | | 0.541125 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.344141 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.183220 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.344141 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.183220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.159128
Printed all double excitations greater than 0.121154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.8513 %
Double Excitation Contribution : 45.1487 %
||T1||/||T2|| : 1.1022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 26 | | 0.150986 |
| 2 2 | 1 1 | 34 | | -0.499750 |
| 3 3 | 1 1 | 39 | | 0.499750 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.386330 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.202089 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.386330 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.202089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.148123
Printed all double excitations greater than 0.134386
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= 0.440031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389682 10.603785
2 0.395102 10.751262
3 0.440202 11.978516
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= 0.440202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389681 10.603764
2 0.395101 10.751242
3 0.440201 11.978488
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.944224871062815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3379 %
Double Excitation Contribution : 6.6621 %
||T1||/||T2|| : 3.7430
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 | | 0.927670 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.059951 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.116101 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.066986 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.068272 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.068272 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.063356 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.063356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.193223
Printed all double excitations greater than 0.051622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.4976 %
Double Excitation Contribution : 36.5024 %
||T1||/||T2|| : 1.3189
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 | | -0.542013 |
| 3 3 | 1 1 | 39 | | 0.542013 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.343068 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.182735 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.343068 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.182735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.159371
Printed all double excitations greater than 0.120834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.6934 %
Double Excitation Contribution : 45.3066 %
||T1||/||T2|| : 1.0987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 26 | | 0.151515 |
| 2 2 | 1 1 | 34 | | -0.498935 |
| 3 3 | 1 1 | 39 | | 0.498935 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.387318 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.202712 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.387318 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.202712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.147910
Printed all double excitations greater than 0.134620
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= 0.395101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389936 10.610710
2 0.395407 10.759564
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= 0.395407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389935 10.610675
2 0.395406 10.759541
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.989020374871458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3688 %
Double Excitation Contribution : 6.6312 %
||T1||/||T2|| : 3.7524
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 | | 0.927766 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.059912 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.116105 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.067011 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.067839 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.067839 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.063245 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.063245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.193255
Printed all double excitations greater than 0.051502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.8729 %
Double Excitation Contribution : 36.1271 %
||T1||/||T2|| : 1.3297
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 | | -0.543744 |
| 3 3 | 1 1 | 39 | | 0.543744 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.341015 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.181788 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.341015 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.181788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.159841
Printed all double excitations greater than 0.120212
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.389935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389962 10.611419
Converged root to diff. -0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.994463754684602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3709 %
Double Excitation Contribution : 6.6291 %
||T1||/||T2|| : 3.7530
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 | | 0.927769 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.059907 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.116098 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.067011 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.067826 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.067826 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.063239 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.063239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.193257
Printed all double excitations greater than 0.051494
--------------------------
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= 0.404734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3426244278 9.3232849450
2 0.3898397175 10.6080783334
3 0.4040322154 10.9942758472
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.041801799017819
@@ 1 2 -123.994586509325842
@@ 1 3 -123.980394011404556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7963 %
Double Excitation Contribution (+/-): 0.2454 % / 0.9582 %
||T1||/||T2|| : 9.0598
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 | | 0.962666 |
| 1 1 | 3 3 | 25 | | 0.225847 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.038268 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.029086 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.022905 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.027110 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.022905 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.027110 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.024661 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.024661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1789 %
Double Excitation Contribution (+/-): 1.3527 % / 1.4684 %
||T1||/||T2|| : 5.8692
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 | | 0.674472 |
| 3 3 | 1 1 | 39 | | 0.674472 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.034382 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.037235 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.034382 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.037235 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.074054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.197159
Printed all double excitations greater than 0.033592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9538 %
Double Excitation Contribution (+/-): 0.7129 % / 2.3334 %
||T1||/||T2|| : 5.6416
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 | | 0.677355 |
| 3 3 | 1 1 | 39 | | -0.677355 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.036337 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.035630 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.036337 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.035630 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.085978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.196930
Printed all double excitations greater than 0.034907
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= 0.404032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342627 9.323350
2 0.389836 10.607984
3 0.404029 10.994184
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.980397383007073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7963 %
Double Excitation Contribution (+/-): 0.2454 % / 0.9582 %
||T1||/||T2|| : 9.0598
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 | | 0.962666 |
| 1 1 | 3 3 | 25 | | 0.225847 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.038268 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.029086 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.022905 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.027110 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.022905 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.027110 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.024661 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.024661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1789 %
Double Excitation Contribution (+/-): 1.3527 % / 1.4684 %
||T1||/||T2|| : 5.8692
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 | | 0.674472 |
| 3 3 | 1 1 | 39 | | 0.674472 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.034382 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.037235 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.034382 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.037235 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.074054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.197159
Printed all double excitations greater than 0.033592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9538 %
Double Excitation Contribution (+/-): 0.7129 % / 2.3334 %
||T1||/||T2|| : 5.6416
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 | | 0.677355 |
| 3 3 | 1 1 | 39 | | -0.677355 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.036337 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.035630 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.036337 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.035630 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.085978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.196930
Printed all double excitations greater than 0.034907
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= 0.389836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342675 9.324652
2 0.389847 10.608269
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.994579518060945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7964 %
Double Excitation Contribution (+/-): 0.2455 % / 0.9582 %
||T1||/||T2|| : 9.0599
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 | | 0.962659 |
| 1 1 | 3 3 | 25 | | 0.225846 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.038268 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.029086 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.022906 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.027108 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.022906 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.027108 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.024660 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.024660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1866 %
Double Excitation Contribution (+/-): 1.3471 % / 1.4663 %
||T1||/||T2|| : 5.8774
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 | | 0.674496 |
| 3 3 | 1 1 | 39 | | 0.674496 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.034326 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.037183 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.034326 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.037183 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.073814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.197167
Printed all double excitations greater than 0.033546
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.342675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342908 9.331008
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.342908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342907 9.330988
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.041518728269537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8039 %
Double Excitation Contribution (+/-): 0.2433 % / 0.9528 %
||T1||/||T2|| : 9.0886
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 | | 0.962656 |
| 1 1 | 3 3 | 25 | | 0.225975 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.038255 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.029080 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.022761 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.026931 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.022761 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.026931 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.024545 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.024545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021874
*******************************************************************************
--------------------------
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= 0.540746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2395902458 6.5195822327
2 0.5109793581 13.9044556372
3 0.5365919832 14.6014106180
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.144835980987509
@@ 2 2 -123.873446868710928
@@ 2 3 -123.847834243662689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3712 %
Double Excitation Contribution : 5.6288 %
||T1||/||T2|| : 4.0946
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 | | 0.948209 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.107130 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.094094 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064522 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.060106 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.194290
Printed all double excitations greater than 0.047450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9032 %
Double Excitation Contribution : 23.0968 %
||T1||/||T2|| : 1.8247
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 | | 0.707546 |
| 2 1 | 2 3 | 12 | | -0.466677 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.172075 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.283438 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.158163 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.151707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.175389
Printed all double excitations greater than 0.096118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5667 %
Double Excitation Contribution : 15.4333 %
||T1||/||T2|| : 2.3408
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 | | 0.442346 |
| 2 1 | 2 3 | 12 | | 0.778737 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.144812 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.252694 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.104399 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.122549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.183920
Printed all double excitations greater than 0.078571
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= 0.536592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239601 6.519878
2 0.511020 13.905574
3 0.536605 14.601757
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.847821531517198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3714 %
Double Excitation Contribution : 5.6286 %
||T1||/||T2|| : 4.0947
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 | | 0.948204 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.107130 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.094093 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064522 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.060106 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.194290
Printed all double excitations greater than 0.047450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9189 %
Double Excitation Contribution : 23.0811 %
||T1||/||T2|| : 1.8255
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 | | 0.707426 |
| 2 1 | 2 3 | 12 | | -0.467011 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.172173 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.283314 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.158078 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.151655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.175407
Printed all double excitations greater than 0.096086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5676 %
Double Excitation Contribution : 15.4324 %
||T1||/||T2|| : 2.3409
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 | | 0.442708 |
| 2 1 | 2 3 | 12 | | 0.778529 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.144812 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.252608 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.104496 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.122537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.183921
Printed all double excitations greater than 0.078568
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= 0.511020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239677 6.521938
2 0.511252 13.911864
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= 0.511252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239676 6.521921
2 0.511250 13.911812
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.873176528892145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3798 %
Double Excitation Contribution : 5.6202 %
||T1||/||T2|| : 4.0979
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 | | 0.948224 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.107056 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.094071 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064519 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.060096 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.194299
Printed all double excitations greater than 0.047414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.1853 %
Double Excitation Contribution : 22.8147 %
||T1||/||T2|| : 1.8393
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 | | 0.708210 |
| 2 1 | 2 3 | 12 | | -0.468323 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.172770 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.280727 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.156394 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.150001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.175710
Printed all double excitations greater than 0.095529
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240370 6.540794
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240368 6.540757
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.144057839051641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4485 %
Double Excitation Contribution : 5.5515 %
||T1||/||T2|| : 4.1247
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 | | 0.948345 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.106448 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.093861 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064514 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.060036 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.194369
Printed all double excitations greater than 0.047123
*******************************************************************************
--------------------------
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= 0.527481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1320263484 3.5926196919
2 0.4903546873 13.3432297939
3 0.5149625232 14.0128430727
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.252399878441750
@@ 2 2 -123.894071539582313
@@ 2 3 -123.869463703627147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4044 %
Double Excitation Contribution (+/-): 0.0806 % / 0.5150 %
||T1||/||T2|| : 12.9188
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 | | 0.961005 |
| 2 1 | 2 3 | 12 | | 0.258744 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.024415 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.025711 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021572 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.015544 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.019629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199403
Printed all double excitations greater than 0.015435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8867 %
Double Excitation Contribution (+/-): 3.2687 % / 9.8446 %
||T1||/||T2|| : 2.5741
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 | | 0.896105 |
| 2 1 | 2 2 | 7 | | 0.226278 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.151400 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.163882 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.205375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.186426
Printed all double excitations greater than 0.072425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.4505 %
Double Excitation Contribution (+/-): 6.0983 % / 17.4512 %
||T1||/||T2|| : 1.8018
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 | | 0.453562 |
| 2 1 | 2 3 | 12 | | 0.711017 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.103173 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.221901 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.177220 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.308228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.174872
Printed all double excitations greater than 0.097056
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= 0.514963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132046 3.593141
2 0.490546 13.348426
3 0.515239 14.020372
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= 0.515239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132045 3.593131
2 0.490545 13.348398
3 0.515236 14.020273
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.869190652625235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4047 %
Double Excitation Contribution (+/-): 0.0806 % / 0.5147 %
||T1||/||T2|| : 12.9223
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 | | 0.960997 |
| 2 1 | 2 3 | 12 | | 0.258777 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.024418 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.025712 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021575 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.015522 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.019602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.015431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2125 %
Double Excitation Contribution (+/-): 3.1811 % / 9.6063 %
||T1||/||T2|| : 2.6115
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 | | 0.897684 |
| 2 1 | 2 2 | 7 | | 0.226719 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.148790 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.161611 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.202060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.186775
Printed all double excitations greater than 0.071519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.7818 %
Double Excitation Contribution (+/-): 6.0150 % / 17.2032 %
||T1||/||T2|| : 1.8185
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 | | 0.438712 |
| 2 1 | 2 3 | 12 | | 0.723054 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.101190 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.220513 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.177348 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.305981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.175250
Printed all double excitations greater than 0.096371
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= 0.490545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132090 3.594350
2 0.490897 13.357997
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= 0.490897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132090 3.594339
2 0.490897 13.357999
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.893528782562043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4060 %
Double Excitation Contribution (+/-): 0.0803 % / 0.5137 %
||T1||/||T2|| : 12.9362
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 | | 0.960984 |
| 2 1 | 2 3 | 12 | | 0.258844 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.024399 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.025706 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021566 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.015465 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.019542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199405
Printed all double excitations greater than 0.015414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8164 %
Double Excitation Contribution (+/-): 3.0207 % / 9.1629 %
||T1||/||T2|| : 2.6847
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 | | 0.900549 |
| 2 1 | 2 2 | 7 | | 0.227523 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.143891 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.157215 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.195779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.187421
Printed all double excitations greater than 0.069810
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.132090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132604 3.608327
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.132604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132603 3.608315
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 -124.251823076638260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4197 %
Double Excitation Contribution (+/-): 0.0780 % / 0.5023 %
||T1||/||T2|| : 13.0888
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 | | 0.960781 |
| 2 1 | 2 3 | 12 | | 0.259794 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.024194 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.025628 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021465 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.018853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199419
Printed all double excitations greater than 0.015236
*******************************************************************************
--------------------------
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= 0.540746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2395902458 6.5195822327
2 0.5109793581 13.9044556372
3 0.5365919832 14.6014106180
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.144835980987509
@@ 3 2 -123.873446868710943
@@ 3 3 -123.847834243662703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3712 %
Double Excitation Contribution : 5.6288 %
||T1||/||T2|| : 4.0946
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 | | 0.948209 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.107130 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.094094 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064522 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.060106 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.194290
Printed all double excitations greater than 0.047450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9032 %
Double Excitation Contribution : 23.0968 %
||T1||/||T2|| : 1.8247
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 | | 0.707546 |
| 3 1 | 2 3 | 12 | | -0.466677 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.172075 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.158163 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.283438 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.151707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.175389
Printed all double excitations greater than 0.096118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5667 %
Double Excitation Contribution : 15.4333 %
||T1||/||T2|| : 2.3408
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 | | 0.442346 |
| 3 1 | 2 3 | 12 | | 0.778737 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.144812 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.252694 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.104399 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.122549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.183920
Printed all double excitations greater than 0.078571
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= 0.536592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239601 6.519878
2 0.511020 13.905574
3 0.536605 14.601757
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.847821531517198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3714 %
Double Excitation Contribution : 5.6286 %
||T1||/||T2|| : 4.0947
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 | | 0.948204 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.107130 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.094093 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064522 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.060106 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.194290
Printed all double excitations greater than 0.047450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9189 %
Double Excitation Contribution : 23.0811 %
||T1||/||T2|| : 1.8255
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 | | 0.707426 |
| 3 1 | 2 3 | 12 | | -0.467011 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.172173 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.158078 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.283314 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.151655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.175407
Printed all double excitations greater than 0.096086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5676 %
Double Excitation Contribution : 15.4324 %
||T1||/||T2|| : 2.3409
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 | | 0.442708 |
| 3 1 | 2 3 | 12 | | 0.778529 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.144812 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.252608 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.104496 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.122537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.183921
Printed all double excitations greater than 0.078568
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= 0.511020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239677 6.521938
2 0.511252 13.911864
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= 0.511252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239676 6.521921
2 0.511250 13.911812
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.873176528892159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3798 %
Double Excitation Contribution : 5.6202 %
||T1||/||T2|| : 4.0979
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 | | 0.948224 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.107056 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.094071 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064519 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.060096 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.194299
Printed all double excitations greater than 0.047414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.1853 %
Double Excitation Contribution : 22.8147 %
||T1||/||T2|| : 1.8393
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 | | 0.708210 |
| 3 1 | 2 3 | 12 | | -0.468323 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.172770 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.156394 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.280727 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.150001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.175710
Printed all double excitations greater than 0.095529
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240370 6.540794
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240368 6.540757
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.144057839051641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4485 %
Double Excitation Contribution : 5.5515 %
||T1||/||T2|| : 4.1247
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 | | 0.948345 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.106448 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.093861 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064514 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.060036 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.194369
Printed all double excitations greater than 0.047123
*******************************************************************************
--------------------------
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= 0.527481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1320263484 3.5926196919
2 0.4903546873 13.3432297939
3 0.5149625232 14.0128430727
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.252399878441750
@@ 3 2 -123.894071539582313
@@ 3 3 -123.869463703627147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4044 %
Double Excitation Contribution (+/-): 0.0806 % / 0.5150 %
||T1||/||T2|| : 12.9188
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 | | 0.961005 |
| 3 1 | 2 3 | 12 | | 0.258744 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.024415 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.025711 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021572 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.015544 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.019629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199403
Printed all double excitations greater than 0.015435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8867 %
Double Excitation Contribution (+/-): 3.2687 % / 9.8446 %
||T1||/||T2|| : 2.5741
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 | | 0.896105 |
| 3 1 | 2 2 | 7 | | 0.226278 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.163882 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.151400 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.205375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.186426
Printed all double excitations greater than 0.072425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.4505 %
Double Excitation Contribution (+/-): 6.0983 % / 17.4512 %
||T1||/||T2|| : 1.8018
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 | | 0.453562 |
| 3 1 | 2 3 | 12 | | 0.711017 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.177220 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.103173 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.221901 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.308228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.174872
Printed all double excitations greater than 0.097056
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= 0.514963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132046 3.593141
2 0.490546 13.348426
3 0.515239 14.020372
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= 0.515239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132045 3.593131
2 0.490545 13.348398
3 0.515236 14.020273
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.869190652625235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4047 %
Double Excitation Contribution (+/-): 0.0806 % / 0.5147 %
||T1||/||T2|| : 12.9223
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 | | 0.960997 |
| 3 1 | 2 3 | 12 | | 0.258777 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.024418 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.025712 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021575 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.015522 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.019602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.015431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2125 %
Double Excitation Contribution (+/-): 3.1811 % / 9.6063 %
||T1||/||T2|| : 2.6115
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 | | 0.897684 |
| 3 1 | 2 2 | 7 | | 0.226719 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.161611 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.148790 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.202060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.186775
Printed all double excitations greater than 0.071519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.7818 %
Double Excitation Contribution (+/-): 6.0150 % / 17.2032 %
||T1||/||T2|| : 1.8185
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 | | 0.438712 |
| 3 1 | 2 3 | 12 | | 0.723054 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.177348 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.101190 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.220513 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.305981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.175250
Printed all double excitations greater than 0.096371
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= 0.490545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132090 3.594350
2 0.490897 13.357997
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= 0.490897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132090 3.594339
2 0.490897 13.357999
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.893528782562043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4060 %
Double Excitation Contribution (+/-): 0.0803 % / 0.5137 %
||T1||/||T2|| : 12.9362
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 | | 0.960984 |
| 3 1 | 2 3 | 12 | | 0.258844 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.024399 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.025706 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021566 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.015465 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.019542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199405
Printed all double excitations greater than 0.015414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8164 %
Double Excitation Contribution (+/-): 3.0207 % / 9.1629 %
||T1||/||T2|| : 2.6847
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 | | 0.900549 |
| 3 1 | 2 2 | 7 | | 0.227523 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.157215 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.143891 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.195779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.187421
Printed all double excitations greater than 0.069810
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.132090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132604 3.608327
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.132604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132603 3.608315
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 -124.251823076638260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4197 %
Double Excitation Contribution (+/-): 0.0780 % / 0.5023 %
||T1||/||T2|| : 13.0888
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 | | 0.960781 |
| 3 1 | 2 3 | 12 | | 0.259794 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.024194 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.025628 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021465 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.018853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199419
Printed all double excitations greater than 0.015236
*******************************************************************************
--------------------------
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= 0.462378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3949435990 10.7469620141
2 0.4151643821 11.2971975128
3 0.4400313500 11.9738621282
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.989482627818305
@@ 4 2 -123.969261844689640
@@ 4 3 -123.944394876872380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.5603 %
Double Excitation Contribution : 49.4397 %
||T1||/||T2|| : 1.0113
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 | | 0.483600 |
| 3 2 | 1 1 | 7 | | 0.483600 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.615102 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.163739 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.163739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.142211
Printed all double excitations greater than 0.140627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4018 %
Double Excitation Contribution : 9.5982 %
||T1||/||T2|| : 3.0690
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 | | -0.655344 |
| 3 2 | 1 1 | 7 | | 0.655344 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.094499 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.068544 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.094499 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.094499 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.068544 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.094499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.190160
Printed all double excitations greater than 0.061962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.8456 %
Double Excitation Contribution : 58.1544 %
||T1||/||T2|| : 0.8483
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 | | 0.436500 |
| 3 2 | 1 1 | 7 | | 0.436500 |
| 4 1 | 1 3 | 5 | | 0.131878 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.674876 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.176514 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.176514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.129376
Printed all double excitations greater than 0.152518
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= 0.440031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.395100 10.751220
2 0.415221 11.298730
3 0.440201 11.978486
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= 0.440201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.395099 10.751190
2 0.415220 11.298720
3 0.440200 11.978451
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.944226243549593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.7751 %
Double Excitation Contribution : 49.2249 %
||T1||/||T2|| : 1.0156
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 | | 0.484682 |
| 3 2 | 1 1 | 7 | | 0.484682 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.613574 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.163410 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.163410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.142513
Printed all double excitations greater than 0.140321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4432 %
Double Excitation Contribution : 9.5568 %
||T1||/||T2|| : 3.0763
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 | | -0.655503 |
| 3 2 | 1 1 | 7 | | 0.655503 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.094144 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.068405 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.094144 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.094144 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.068405 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.094144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.190203
Printed all double excitations greater than 0.061828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.6800 %
Double Excitation Contribution : 58.3200 %
||T1||/||T2|| : 0.8454
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 | | 0.435552 |
| 3 2 | 1 1 | 7 | | 0.435552 |
| 4 1 | 1 3 | 5 | | 0.132269 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.676239 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.176964 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.176964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.129120
Printed all double excitations greater than 0.152735
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= 0.415220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.395273 10.755917
2 0.415289 11.300598
Converged root to diff. -0.000069 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.969136863722113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.0056 %
Double Excitation Contribution : 48.9944 %
||T1||/||T2|| : 1.0203
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 | | 0.485847 |
| 3 2 | 1 1 | 7 | | 0.485847 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.611960 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.163050 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.163050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.142836
Printed all double excitations greater than 0.139992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4922 %
Double Excitation Contribution : 9.5078 %
||T1||/||T2|| : 3.0851
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 | | -0.655699 |
| 3 2 | 1 1 | 7 | | 0.655699 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.093763 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.068145 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.093763 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.093763 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.068145 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.093763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.190255
Printed all double excitations greater than 0.061669
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.395273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.395407 10.759577
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.395407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.395406 10.759555
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.989019853204638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.1929 %
Double Excitation Contribution : 48.8071 %
||T1||/||T2|| : 1.0241
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 | | 0.486790 |
| 3 2 | 1 1 | 7 | | 0.486790 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.610633 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.162756 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.162756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.143098
Printed all double excitations greater than 0.139724
*******************************************************************************
--------------------------
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= 0.444394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3784336944 10.2977046565
2 0.4039678588 10.9925246153
3 0.4260297061 11.5928580189
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.005992532425580
@@ 4 2 -123.980458367995098
@@ 4 3 -123.958396520684644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.2343 %
Double Excitation Contribution (+/-): 1.6124 % / 43.1533 %
||T1||/||T2|| : 1.1108
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 | | 0.512645 |
| 3 2 | 1 1 | 7 | | -0.512645 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.592567 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.166071 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.166071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.148640
Printed all double excitations greater than 0.133814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9296 %
Double Excitation Contribution (+/-): 0.7170 % / 2.3534 %
||T1||/||T2|| : 5.6187
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 | | 0.677251 |
| 3 2 | 1 1 | 7 | | 0.677251 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.046582 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.036488 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.035818 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.040055 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.040055 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.036488 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.035818 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.046582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.196906
Printed all double excitations greater than 0.035045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5690 %
Double Excitation Contribution (+/-): 0.8711 % / 10.5599 %
||T1||/||T2|| : 2.7835
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 | | 0.648585 |
| 3 2 | 1 1 | 7 | | -0.648585 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.253569 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.070600 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.070600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.188222
Printed all double excitations greater than 0.067619
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= 0.426030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378631 10.303063
2 0.403993 10.993199
3 0.426133 11.595667
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= 0.426133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378630 10.303038
2 0.403993 10.993213
3 0.426133 11.595666
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.958293334983722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.4732 %
Double Excitation Contribution (+/-): 1.6024 % / 42.9244 %
||T1||/||T2|| : 1.1162
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 | | 0.513753 |
| 3 2 | 1 1 | 7 | | -0.513753 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.590954 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.165674 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.165674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.148961
Printed all double excitations greater than 0.133457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9404 %
Double Excitation Contribution (+/-): 0.7149 % / 2.3446 %
||T1||/||T2|| : 5.6289
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 | | 0.677295 |
| 3 2 | 1 1 | 7 | | 0.677295 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.046422 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.036415 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.035759 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.039904 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.039904 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.036415 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.035759 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.046422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.196917
Printed all double excitations greater than 0.034983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5172 %
Double Excitation Contribution (+/-): 0.8693 % / 10.6135 %
||T1||/||T2|| : 2.7764
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 | | 0.648403 |
| 3 2 | 1 1 | 7 | | -0.648403 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.254663 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.070943 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.070943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.188167
Printed all double excitations greater than 0.067773
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= 0.403993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378861 10.309342
2 0.404027 10.994130
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.980399371223328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.7539 %
Double Excitation Contribution (+/-): 1.5892 % / 42.6569 %
||T1||/||T2|| : 1.1225
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 | | 0.515054 |
| 3 2 | 1 1 | 7 | | -0.515054 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.589085 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.165195 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.165195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.149337
Printed all double excitations greater than 0.133035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9535 %
Double Excitation Contribution (+/-): 0.7126 % / 2.3339 %
||T1||/||T2|| : 5.6413
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 | | 0.677350 |
| 3 2 | 1 1 | 7 | | 0.677350 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.046238 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.036331 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.035672 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.039719 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.039719 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.036331 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.035672 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.046238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.196930
Printed all double excitations greater than 0.034908
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.378861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379121 10.316394
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.379121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379120 10.316376
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.005306372557399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.0696 %
Double Excitation Contribution (+/-): 1.5756 % / 42.3548 %
||T1||/||T2|| : 1.1297
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 | | 0.516515 |
| 3 2 | 1 1 | 7 | | -0.516515 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.586956 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.164653 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.164653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.149759
Printed all double excitations greater than 0.132560
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1060588882
Total MP2 energy: -124.3611653981
Total CC2 energy: -124.3669508745
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3925149 | 10.68087 | 86147.053 | 96.78 |
| ^1A1 | 2 | 0.4090559 | 11.13098 | 89777.393 | 94.78 |
| ^1A1 | 3 | 0.4606193 | 12.53409 | 101094.250 | 92.94 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3421511 | 9.31040 | 75093.480 | 99.47 |
| ^3A1 | 2 | 0.3844937 | 10.46261 | 84386.611 | 98.23 |
| ^3A1 | 3 | 0.3978888 | 10.82711 | 87326.498 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2417246 | 6.57766 | 53052.412 | 97.44 |
| ^1B1 | 2 | 0.5218983 | 14.20158 | 114543.436 | 93.90 |
| ^1B1 | 3 | 0.5464440 | 14.86950 | 119930.587 | 96.94 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1242321 | 3.38053 | 27265.799 | 99.72 |
| ^3B1 | 2 | 0.4917229 | 13.38046 | 107920.710 | 98.09 |
| ^3B1 | 3 | 0.5226131 | 14.22103 | 114700.327 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2417246 | 6.57766 | 53052.412 | 97.44 |
| ^1B2 | 2 | 0.5218983 | 14.20158 | 114543.436 | 93.90 |
| ^1B2 | 3 | 0.5464440 | 14.86950 | 119930.587 | 96.94 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1242321 | 3.38053 | 27265.799 | 99.72 |
| ^3B2 | 2 | 0.4917229 | 13.38046 | 107920.710 | 98.09 |
| ^3B2 | 3 | 0.5226131 | 14.22103 | 114700.327 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4090564 | 11.13099 | 89777.511 | 93.20 |
| ^1A2 | 2 | 0.4091975 | 11.13483 | 89808.460 | 93.86 |
| ^1A2 | 3 | 0.7762033 | 21.12156 | 170356.921 | 92.39 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3978928 | 10.82721 | 87327.376 | 98.05 |
| ^3A2 | 2 | 0.4077992 | 11.09678 | 89501.580 | 97.81 |
| ^3A2 | 3 | 0.7770591 | 21.14485 | 170544.749 | 97.36 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9744360178
2 ^1A1 -123.9578949703
3 ^1A1 -123.9063315743
1 ^3A1 -124.0247997992
2 ^3A1 -123.9824571802
3 ^3A1 -123.9690620676
1 ^1B1 -124.1252262992
2 ^1B1 -123.8450525748
3 ^1B1 -123.8205069081
1 ^3B1 -124.2427187500
2 ^3B1 -123.8752279323
3 ^3B1 -123.8443377277
1 ^1B2 -124.1252262992
2 ^1B2 -123.8450525748
3 ^1B2 -123.8205069081
1 ^3B2 -124.2427187500
2 ^3B2 -123.8752279323
3 ^3B2 -123.8443377277
1 ^1A2 -123.9578944342
2 ^1A2 -123.9577534187
3 ^1A2 -123.5907476211
1 ^3A2 -123.9690580710
2 ^3A2 -123.9591516655
3 ^3A2 -123.5898918151
Total SCF energy: -124.1060588882
Total RSTAR energy: -124.3669508745
Total CCSD energy: -124.3769040876
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3980665 | 10.83194 | 87365.502 | 94.78 |
| ^1A1 | 2 | 0.4050796 | 11.02278 | 88904.698 | 80.48 |
| ^1A1 | 3 | 0.4623786 | 12.58196 | 101480.373 | 34.87 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3497579 | 9.51740 | 76762.993 | 99.07 |
| ^3A1 | 2 | 0.3890298 | 10.58604 | 85382.167 | 98.13 |
| ^3A1 | 3 | 0.4047344 | 11.01338 | 88828.929 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2423468 | 6.59459 | 53188.967 | 95.00 |
| ^1B1 | 2 | 0.5234089 | 14.24268 | 114874.981 | 88.42 |
| ^1B1 | 3 | 0.5407463 | 14.71446 | 118680.098 | 89.19 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1325313 | 3.60636 | 29087.257 | 99.51 |
| ^3B1 | 2 | 0.4999862 | 13.60532 | 109734.284 | 97.80 |
| ^3B1 | 3 | 0.5274811 | 14.35349 | 115768.711 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2423468 | 6.59459 | 53188.967 | 95.00 |
| ^1B2 | 2 | 0.5234089 | 14.24268 | 114874.981 | 88.42 |
| ^1B2 | 3 | 0.5407463 | 14.71446 | 118680.098 | 89.19 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1325313 | 3.60636 | 29087.257 | 99.51 |
| ^3B2 | 2 | 0.4999862 | 13.60532 | 109734.284 | 97.80 |
| ^3B2 | 3 | 0.5274811 | 14.35349 | 115768.711 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4050802 | 11.02279 | 88904.828 | 71.91 |
| ^1A2 | 2 | 0.4178001 | 11.36892 | 91696.525 | 93.82 |
| ^1A2 | 3 | 0.4623784 | 12.58196 | 101480.334 | 23.58 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3969488 | 10.80153 | 87120.194 | 83.29 |
| ^3A2 | 2 | 0.4047325 | 11.01333 | 88828.519 | 98.01 |
| ^3A2 | 3 | 0.4443942 | 12.09258 | 97533.262 | 70.78 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9788375658
2 ^1A1 -123.9718244763
3 ^1A1 -123.9145254815
1 ^3A1 -124.0271461542
2 ^3A1 -123.9878743068
3 ^3A1 -123.9721697045
1 ^1B1 -124.1345573208
2 ^1B1 -123.8534951582
3 ^1B1 -123.8361577699
1 ^3B1 -124.2443727909
2 ^3B1 -123.8769178958
3 ^3B1 -123.8494230256
1 ^1B2 -124.1345573208
2 ^1B2 -123.8534951582
3 ^1B2 -123.8361577699
1 ^3B2 -124.2443727909
2 ^3B2 -123.8769178958
3 ^3B2 -123.8494230256
1 ^1A2 -123.9718238820
2 ^1A2 -123.9591039764
3 ^1A2 -123.9145256618
1 ^3A2 -123.9799552710
2 ^3A2 -123.9721715720
3 ^3A2 -123.9325098437
Total SCF energy: -124.1060588882
Total RSTAR energy: -124.3769040876
Total CC3 energy: -124.3844262268
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3899625 | 10.61142 | 85586.869 | 93.37 |
| ^1A1 | 2 | 0.3954059 | 10.75954 | 86781.553 | 63.87 |
| ^1A1 | 3 | 0.4402014 | 11.97849 | 96613.029 | 54.69 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3429075 | 9.33099 | 75259.496 | 98.80 |
| ^3A1 | 2 | 0.3898467 | 10.60827 | 85561.462 | 97.19 |
| ^3A1 | 3 | 0.4040288 | 10.99418 | 88674.081 | 96.95 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2403684 | 6.54076 | 52754.763 | 94.45 |
| ^1B1 | 2 | 0.5112497 | 13.91181 | 112206.338 | 77.19 |
| ^1B1 | 3 | 0.5366047 | 14.60176 | 117771.117 | 84.57 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1326032 | 3.60832 | 29103.027 | 99.42 |
| ^3B1 | 2 | 0.4908974 | 13.35800 | 107739.535 | 87.82 |
| ^3B1 | 3 | 0.5152356 | 14.02027 | 113081.137 | 76.78 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2403684 | 6.54076 | 52754.763 | 94.45 |
| ^1B2 | 2 | 0.5112497 | 13.91181 | 112206.338 | 77.19 |
| ^1B2 | 3 | 0.5366047 | 14.60176 | 117771.117 | 84.57 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1326032 | 3.60832 | 29103.027 | 99.42 |
| ^3B2 | 2 | 0.4908974 | 13.35800 | 107739.535 | 87.82 |
| ^3B2 | 3 | 0.5152356 | 14.02027 | 113081.137 | 76.78 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3954064 | 10.75955 | 86781.667 | 51.19 |
| ^1A2 | 2 | 0.4152894 | 11.30060 | 91145.479 | 90.49 |
| ^1A2 | 3 | 0.4402000 | 11.97845 | 96612.728 | 41.68 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3791199 | 10.31638 | 83207.189 | 56.07 |
| ^3A2 | 2 | 0.4040269 | 10.99413 | 88673.644 | 96.95 |
| ^3A2 | 3 | 0.4261329 | 11.59567 | 93525.358 | 88.52 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9944637547
2 ^1A1 -123.9890203749
3 ^1A1 -123.9442248711
1 ^3A1 -124.0415187283
2 ^3A1 -123.9945795181
3 ^3A1 -123.9803973830
1 ^1B1 -124.1440578391
2 ^1B1 -123.8731765289
3 ^1B1 -123.8478215315
1 ^3B1 -124.2518230766
2 ^3B1 -123.8935287826
3 ^3B1 -123.8691906526
1 ^1B2 -124.1440578391
2 ^1B2 -123.8731765289
3 ^1B2 -123.8478215315
1 ^3B2 -124.2518230766
2 ^3B2 -123.8935287826
3 ^3B2 -123.8691906526
1 ^1A2 -123.9890198532
2 ^1A2 -123.9691368637
3 ^1A2 -123.9442262435
1 ^3A2 -124.0053063726
2 ^3A2 -123.9803993712
3 ^3A2 -123.9582933350
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 984.318 146.311
Date and time (Linux) : Wed Oct 9 15:40:59 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 minutes 24 seconds
Total wall time used in DALTON: 2 minutes 26 seconds
Date and time (Linux) : Wed Oct 9 15:40:59 2019
Host name : nazare078.cluster
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