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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 17:22:03 2019
Host name : nazare063.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 1.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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
----------------------------
3 : 0.00000000 0.00000000 -0.13816438 Isotope 1
1 : 0.00000000 0.00000000 0.96183562 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
---------------
Li 7.016005
H 1.007825
Total mass: 8.023830 amu
Natural abundance: 92.486 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 4.0000 65 50
----------------------------------------------------------------------
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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.1381643804
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9618356196
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.298594 0.000000 1.000000 0.000000
IC 0.298594 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1692529.56 MHz ( 56.456709 cm-1)
@ Nuclear repulsion energy : 2.727272727273 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 24 11 11 4
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 H s 36
18 H s 37
19 H s 38
20 H pz 41
21 H pz 44
22 H dxx 45
23 H dyy 48
24 H dzz 50
Symmetry B1 ( 2)
25 Li px 5
26 Li px 8
27 Li px 11
28 Li dxz 16
29 Li dxz 22
30 Li fxxx 26
31 Li fxyy 29
32 Li fxzz 31
33 H px 39
34 H px 42
35 H dxz 47
Symmetry B2 ( 3)
36 Li py 6
37 Li py 9
38 Li py 12
39 Li dyz 18
40 Li dyz 24
41 Li fxxy 27
42 Li fyyy 32
43 Li fyzz 34
44 H py 40
45 H py 43
46 H dyz 49
Symmetry A2 ( 4)
47 Li dxy 15
48 Li dxy 21
49 Li fxyz 30
50 H dxy 46
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 0.54734248 1.39120572 4.64056279
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
HERMIT - Megabytes written: 2.185
Time used in TWOINT is 0.31 seconds
Total CPU time used in HERMIT: 0.33 seconds
Total wall time used in HERMIT: 0.07 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: 4 1 1 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
-2.617379 -0.465086 -0.149672 -0.071864
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:22:03 2019
Host name : nazare063.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 4
@ 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 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 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 -7.29750671229 1.71D+00 -7.30D+00 2 0 0 0
Virial theorem: -V/T = 1.782339
@ MULPOP Li 0.33; H -0.33;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.39761604368 3.09D-01 -1.00D-01 2 0 0 0
Virial theorem: -V/T = 1.844504
@ MULPOP Li -0.40; H 0.40;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.40766659485 7.70D-02 -1.01D-02 2 0 0 0
Virial theorem: -V/T = 1.850677
@ MULPOP Li -0.47; H 0.47;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.41009837015 3.79D-02 -2.43D-03 2 0 0 0
Virial theorem: -V/T = 1.851895
@ MULPOP Li -0.42; H 0.42;
-----------------------------------------------------------------------------
@ 5 -7.41122720585 9.70D-03 -1.13D-03 2 0 0 0
Virial theorem: -V/T = 1.852188
@ MULPOP Li -0.37; H 0.37;
-----------------------------------------------------------------------------
@ 6 -7.41132918346 2.45D-03 -1.02D-04 2 0 0 0
Virial theorem: -V/T = 1.852210
@ MULPOP Li -0.37; H 0.37;
-----------------------------------------------------------------------------
@ 7 -7.41133597525 2.45D-04 -6.79D-06 2 0 0 0
Virial theorem: -V/T = 1.852221
@ MULPOP Li -0.37; H 0.37;
-----------------------------------------------------------------------------
@ 8 -7.41133600688 2.65D-05 -3.16D-08 2 0 0 0
Virial theorem: -V/T = 1.852220
@ MULPOP Li -0.37; H 0.37;
-----------------------------------------------------------------------------
@ 9 -7.41133600714 4.28D-06 -2.59D-10 2 0 0 0
Virial theorem: -V/T = 1.852220
@ MULPOP Li -0.37; H 0.37;
-----------------------------------------------------------------------------
@ 10 -7.41133600714 1.17D-06 -6.96D-12 2 0 0 0
Virial theorem: -V/T = 1.852220
@ MULPOP Li -0.37; H 0.37;
-----------------------------------------------------------------------------
@ 11 -7.41133600715 2.98D-07 -2.91D-13 2 0 0 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -7.411336007145 2.98D-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 : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.68724596 -0.28176914 0.00025664 0.06153865 0.09829868
0.21160654 0.23289516 0.23366183 0.36000039 0.56562887
0.64637009 0.72191914 0.74282862 0.78141313 1.05934283
1.24239667 1.85435459 2.13919518 2.29432241 3.59234037
4.49594276 4.74500964
2 B1 0.03530014 0.11895620 0.23194948 0.35519023 0.69602395
0.75553071 0.76200194 0.90193209 1.80804936 3.55751342
4.55387944
3 B2 0.03530014 0.11895620 0.23194948 0.35519023 0.69602395
0.75553071 0.76200194 0.90193209 1.80804936 3.55751342
4.55387944
4 A2 0.23366183 0.72191914 0.78141313 3.59234037
E(LUMO) : 0.00025664 au (symmetry 1)
- E(HOMO) : -0.28176914 au (symmetry 1)
------------------------------------------
gap : 0.28202578 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.212 0.026
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.411336007145
@ Nuclear repulsion: 2.727272727273
@ Electronic energy: -10.138608734418
@ Final gradient norm: 0.000000298439
Date and time (Linux) : Wed Oct 9 17:22:03 2019
Host name : nazare063.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 Li :s 1.0781 0.1051 -0.1074 0.1025 -0.4100 -0.0356 0.1084
2 Li :s 0.5217 2.2439 -0.4719 0.6840 -2.9853 -0.2564 0.4238
3 Li :s -0.1912 -0.5026 0.7840 4.6260 0.8219 -2.5343 15.9745
4 Li :s -0.2673 -1.0433 1.3865 -1.1041 4.3137 -0.2637 -0.7440
5 Li :pz 0.0555 1.7504 -0.3122 0.8428 2.6774 -0.3261 -0.8666
6 Li :pz -0.0295 -0.7544 0.1137 1.4958 -1.0130 0.3545 5.2577
7 Li :pz -0.0212 -0.6804 -0.3759 -1.8617 -1.2849 -0.1999 -0.8486
8 Li :dxx -0.0165 -0.0369 -0.0010 0.1836 -0.2458 -0.3123 0.6297
9 Li :dyy -0.0165 -0.0369 -0.0010 0.1836 -0.2458 -0.3123 0.6297
10 Li :dzz -0.0155 -0.0070 -0.0052 0.1665 -0.1667 -0.0293 0.5262
11 Li :dxx -0.0120 -0.0441 -0.1376 -0.2419 -0.4552 0.5221 -0.8532
12 Li :dyy -0.0120 -0.0441 -0.1376 -0.2419 -0.4552 0.5221 -0.8532
13 Li :dzz -0.0129 -0.0439 -0.0516 0.1426 -0.6657 -0.6460 0.4921
14 Li :fxxz -0.0006 -0.0131 0.0083 0.1025 -0.0857 -0.2025 0.3700
15 Li :fyyz -0.0006 -0.0131 0.0083 0.1025 -0.0857 -0.2025 0.3700
16 Li :fzzz -0.0020 -0.0098 0.0079 0.1253 -0.0953 -0.1633 0.4161
17 H :s 0.3345 0.9267 -0.2372 0.0838 0.0760 -0.3999 -0.9743
18 H :s -0.1871 -0.2681 -0.0322 0.8728 -1.3750 -0.6726 3.1374
19 H :s -0.1169 -0.3562 -0.4977 -5.9060 1.4336 4.6375 -19.1005
20 H :pz -0.0275 -0.0085 0.0129 0.0009 0.0280 0.0100 0.0271
21 H :pz 0.0139 -0.0089 0.0415 -0.1721 0.3278 0.0657 -0.4765
22 H :dxx -0.0046 0.0051 0.0022 -0.0134 0.0154 -0.0135 -0.0426
23 H :dyy -0.0046 0.0051 0.0022 -0.0134 0.0154 -0.0135 -0.0426
24 H :dzz 0.0033 0.0082 -0.0063 -0.0068 -0.0152 -0.0156 -0.0338
Orbital 8 9 10 11 12
1 Li :s -0.0000 -0.9454 0.3379 -0.1146 -0.0000
2 Li :s -0.0000 -4.2532 2.4059 -0.6185 -0.0000
3 Li :s 0.0000 4.4917 27.6408 3.8242 0.0000
4 Li :s 0.0000 4.8166 -1.5587 0.1199 0.0000
5 Li :pz 0.0000 4.6067 3.4635 3.9877 0.0000
6 Li :pz -0.0000 -2.5230 3.4891 -0.7499 -0.0000
7 Li :pz -0.0000 -1.8164 -2.0934 -1.8844 -0.0000
8 Li :dxx 0.1225 -0.6194 1.4650 -0.6120 0.6415
9 Li :dyy -0.1225 -0.6194 1.4650 -0.6120 -0.6415
10 Li :dzz -0.0000 -0.3461 1.0488 0.4872 -0.0000
11 Li :dxx -0.5822 -1.1484 -1.4965 0.0786 -0.4129
12 Li :dyy 0.5822 -1.1484 -1.4965 0.0786 0.4129
13 Li :dzz -0.0000 -1.4689 0.4389 -0.5186 -0.0000
14 Li :fxxz 0.0267 -0.2465 0.8679 -0.2157 -0.2403
15 Li :fyyz -0.0267 -0.2465 0.8679 -0.2157 0.2403
16 Li :fzzz -0.0000 -0.2713 0.9429 -0.2334 -0.0000
17 H :s -0.0000 0.2826 -0.5556 0.1044 -0.0000
18 H :s -0.0000 -3.4892 6.2458 -0.2969 -0.0000
19 H :s 0.0000 3.8818 -37.0638 -2.0772 0.0000
20 H :pz 0.0000 0.0814 0.0268 0.0273 0.0000
21 H :pz 0.0000 0.7997 -1.0348 0.0810 0.0000
22 H :dxx -0.0070 0.0456 -0.0707 -0.0532 -0.0004
23 H :dyy 0.0070 0.0456 -0.0707 -0.0532 0.0004
24 H :dzz -0.0000 -0.0350 -0.0496 -0.0655 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.4969 0.7609 0.7687 -3.3061 3.4129 2.6269 0.0000
2 Li :px -0.5138 1.3046 -0.4553 3.9134 -1.7444 -1.2546 -0.0000
3 Li :px 0.9187 -1.4394 -0.2710 0.4878 -1.3199 -1.0404 -0.0000
4 Li :dxz 0.0307 0.0495 0.4528 0.1457 1.7599 0.3788 -0.0000
5 Li :dxz -0.1026 -0.1964 -1.2169 0.0379 -0.9964 -0.0745 0.0000
6 Li :fxxx 0.0133 -0.0611 -0.0501 -0.1906 -0.0793 -0.2400 -0.2041
7 Li :fxyy 0.0133 -0.0611 -0.0501 -0.1906 -0.0793 -0.2400 0.6124
8 Li :fxzz 0.0172 -0.0482 0.0500 -0.1823 -0.0808 0.6047 0.0000
9 H :px 0.0044 0.0099 0.0076 -0.0075 0.0566 0.0352 -0.0000
10 H :px -0.0106 -0.0388 -0.3062 -0.1168 -0.5685 -0.4857 0.0000
11 H :dxz -0.0003 0.0011 0.0181 0.0065 0.0289 0.0063 -0.0000
Orbital 8 9 10
1 Li :px -5.5069 16.9708 3.9131
2 Li :px 1.3225 -8.8169 -1.5319
3 Li :px 2.5598 -6.5226 -1.6475
4 Li :dxz 0.1887 2.0496 -0.0445
5 Li :dxz -0.0862 -0.6382 -0.0245
6 Li :fxxx 0.4260 -0.3893 -0.1801
7 Li :fxyy 0.4260 -0.3893 -0.1801
8 Li :fxzz 0.4901 0.0201 -0.2855
9 H :px 0.0059 0.0296 -0.7010
10 H :px -0.0394 -3.6025 0.1791
11 H :dxz -0.0256 0.1776 1.0054
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.4969 0.7609 0.7687 -3.3061 3.4129 2.6269 0.0000
2 Li :py -0.5138 1.3046 -0.4553 3.9134 -1.7444 -1.2546 -0.0000
3 Li :py 0.9187 -1.4394 -0.2710 0.4878 -1.3199 -1.0404 -0.0000
4 Li :dyz 0.0307 0.0495 0.4528 0.1457 1.7599 0.3788 -0.0000
5 Li :dyz -0.1026 -0.1964 -1.2169 0.0379 -0.9964 -0.0745 0.0000
6 Li :fxxy 0.0133 -0.0611 -0.0501 -0.1906 -0.0793 -0.2400 0.6124
7 Li :fyyy 0.0133 -0.0611 -0.0501 -0.1906 -0.0793 -0.2400 -0.2041
8 Li :fyzz 0.0172 -0.0482 0.0500 -0.1823 -0.0808 0.6047 0.0000
9 H :py 0.0044 0.0099 0.0076 -0.0075 0.0566 0.0352 -0.0000
10 H :py -0.0106 -0.0388 -0.3062 -0.1168 -0.5685 -0.4857 -0.0000
11 H :dyz -0.0003 0.0011 0.0181 0.0065 0.0289 0.0063 -0.0000
Orbital 8 9 10
1 Li :py -5.5069 16.9708 3.9131
2 Li :py 1.3225 -8.8169 -1.5319
3 Li :py 2.5598 -6.5226 -1.6475
4 Li :dyz 0.1887 2.0496 -0.0445
5 Li :dyz -0.0862 -0.6382 -0.0245
6 Li :fxxy 0.4260 -0.3893 -0.1801
7 Li :fyyy 0.4260 -0.3893 -0.1801
8 Li :fyzz 0.4901 0.0201 -0.2855
9 H :py 0.0059 0.0296 -0.7010
10 H :py -0.0394 -3.6025 0.1791
11 H :dyz -0.0256 0.1776 1.0054
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2449 -1.2831 0.7025 -0.4219
2 Li :dxy 1.1644 0.8257 -0.3920 0.2072
3 Li :fxyz -0.0534 0.4806 0.8809 -0.1890
4 H :dxy 0.0140 0.0008 -0.0295 1.0697
Total CPU time used in SIRIUS : 0.28 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 17:22:03 2019
Host name : nazare063.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster MP2 energy : -7.4643442199444410
Iter. 1: Coupled cluster CC2 energy : -7.4643396632481194
Iter. 2: Coupled cluster CC2 energy : -7.4645316414888132
Iter. 3: Coupled cluster CC2 energy : -7.4645375318200751
Iter. 4: Coupled cluster CC2 energy : -7.4645311929060911
Iter. 5: Coupled cluster CC2 energy : -7.4645341889297008
Iter. 6: Coupled cluster CC2 energy : -7.4645342796225762
Iter. 7: Coupled cluster CC2 energy : -7.4645340997904617
Iter. 8: Coupled cluster CC2 energy : -7.4645341025592717
CC2 energy converged to within 0.10D-07 is -7.464534102559
Final 2-norm of the CC vector function: 2.00223781D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.4113360071
Total MP2 energy: -7.4643442199
Total CC2 energy: -7.4645341026
+--------------------------------------------+
! 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: 1576
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0844523668 2.2980658001
2 0.2133559899 5.8057118138
3 0.2191597050 5.9636389352
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.380081735773118
@@ 1 2 -7.251178112692644
@@ 1 3 -7.245374397592585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1113 %
Double Excitation Contribution : 2.8887 %
||T1||/||T2|| : 5.7981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.859301 |
| 1 1 | 2 2 | 24 | | -0.240371 |
| 1 1 | 3 2 | 25 | | -0.377420 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.069418 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.078102 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.063141 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.046518 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | 429 | 0.038120 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.043178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197090
Printed all double excitations greater than 0.033992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0733 %
Double Excitation Contribution : 3.9267 %
||T1||/||T2|| : 4.9464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.304577 |
| 1 1 | 2 2 | 24 | | 0.906904 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.046095 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.040034 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.095032 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.064169 |
| 1 1 1 1 | 5 2 2 2 | 27 24 | 375 | -0.092930 |
| 1 1 1 1 | 7 2 2 2 | 29 24 | 430 | 0.049650 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.046947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196034
Printed all double excitations greater than 0.039632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0191 %
Double Excitation Contribution : 4.9809 %
||T1||/||T2|| : 4.3677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.356613 |
| 1 1 | 3 2 | 25 | | 0.869025 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.050525 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.065830 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.095885 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.092753 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.064472 |
| 1 1 1 1 | 5 3 2 2 | 27 25 | 376 | -0.072966 |
| 1 1 1 1 | 7 3 2 2 | 29 25 | 431 | 0.046232 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.051408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.194956
Printed all double excitations greater than 0.044636
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0598292906 1.6280378132
2 0.1879651111 5.1147908552
3 0.2181482333 5.9361153909
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.404704811971245
@@ 1 2 -7.276568991495576
@@ 1 3 -7.246385869264010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5961 %
Double Excitation Contribution (+/-): 0.0120 % / 0.3919 %
||T1||/||T2|| : 15.7028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.820580 |
| 1 1 | 2 2 | 24 | | -0.361609 |
| 1 1 | 3 2 | 25 | | -0.306503 |
| 1 1 | 5 2 | 27 | | 0.204332 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.019418 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.014716 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.025443 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.021490 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.017408 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.023047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199596
Printed all double excitations greater than 0.012711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1860 %
Double Excitation Contribution (+/-): 0.0063 % / 0.8077 %
||T1||/||T2|| : 11.0388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.308929 |
| 1 1 | 2 2 | 24 | | 0.763694 |
| 1 1 | 3 2 | 25 | | -0.379166 |
| 1 1 | 5 2 | 27 | | -0.345174 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.052431 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.020254 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.019906 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.022021 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.022614 |
| 1 1 1 1 | 5 2 2 2 | 27 24 | (-) 375 | -0.026817 |
| 1 1 1 1 | 7 2 2 2 | 29 24 | (-) 430 | 0.020157 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.021803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9346 %
Double Excitation Contribution (+/-): 0.0092 % / 1.0562 %
||T1||/||T2|| : 9.6363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.453510 |
| 1 1 | 3 2 | 25 | | 0.833859 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042538 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.028375 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.025190 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.029819 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.041132 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.032463 |
| 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | -0.032546 |
| 1 1 1 1 | 7 3 2 2 | 29 25 | (-) 431 | 0.022474 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.023696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020644
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1403116366 3.8180738522
2 0.2294331306 6.2431930686
3 0.3151665313 8.5761175723
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.324222465977543
@@ 2 2 -7.235100971909608
@@ 2 3 -7.149367571296334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5656 %
Double Excitation Contribution : 4.4344 %
||T1||/||T2|| : 4.6423
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 | 12 | | 0.770186 |
| 2 1 | 2 2 | 13 | | 0.574949 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.083474 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077633 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.069510 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.061582 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.048262 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.055586 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.043542 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.052077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195515
Printed all double excitations greater than 0.042116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2749 %
Double Excitation Contribution : 4.7251 %
||T1||/||T2|| : 4.4904
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 | 12 | | -0.591357 |
| 2 1 | 2 2 | 13 | | 0.736796 |
| 2 1 | 4 2 | 15 | | -0.238335 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.073562 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.081882 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.049496 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.067610 |
| 2 1 1 1 | 7 2 1 2 | 7 24 | 513 | -0.044250 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.065548 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.062630 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.059323 |
| 2 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.054803 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.048197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.195218
Printed all double excitations greater than 0.043474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7273 %
Double Excitation Contribution : 4.2727 %
||T1||/||T2|| : 4.7333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.969702 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.072251 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.085788 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.066493 |
| 2 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.093397 |
| 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.056592 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.057143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.195681
Printed all double excitations greater than 0.041341
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1051333005 2.8608226334
2 0.2199935639 5.9863293912
3 0.2973971775 8.0925888597
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.359400802051415
@@ 2 2 -7.244540538650689
@@ 2 3 -7.167136925066504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5749 %
Double Excitation Contribution (+/-): 0.0084 % / 0.4167 %
||T1||/||T2|| : 15.3047
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 | 12 | | 0.648862 |
| 2 1 | 2 2 | 13 | | 0.662749 |
| 2 1 | 3 2 | 14 | | -0.246251 |
| 2 1 | 4 2 | 15 | | -0.252287 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.019899 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.022797 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.018295 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.021530 |
| 2 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.014819 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.015775 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.014419 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.013112 |
| 2 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.013729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199574
Printed all double excitations greater than 0.013040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8231 %
Double Excitation Contribution (+/-): 0.0077 % / 1.1693 %
||T1||/||T2|| : 9.1633
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 | 12 | | 0.746736 |
| 2 1 | 2 2 | 13 | | -0.580125 |
| 2 1 | 4 2 | 15 | | 0.251847 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.042335 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044856 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.034218 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.041153 |
| 2 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.024892 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.025393 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025177 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.026338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1848 %
Double Excitation Contribution (+/-): 0.0080 % / 0.8071 %
||T1||/||T2|| : 11.0306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | 0.313013 |
| 2 1 | 3 2 | 14 | | 0.933690 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.018451 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.038606 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.036257 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.030540 |
| 2 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.030008 |
| 2 1 1 1 | 7 6 1 2 | 7 28 | (-) 601 | -0.021293 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.024376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199183
Printed all double excitations greater than 0.018057
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1403116366 3.8180738522
2 0.2294331306 6.2431930686
3 0.3151665313 8.5761175723
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.324222465977542
@@ 3 2 -7.235100971909612
@@ 3 3 -7.149367571296334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5656 %
Double Excitation Contribution : 4.4344 %
||T1||/||T2|| : 4.6423
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 | 12 | | 0.770186 |
| 3 1 | 2 2 | 13 | | 0.574949 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.083474 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077633 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.069510 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.061582 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.048262 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.055586 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.043542 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.052077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195515
Printed all double excitations greater than 0.042116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2749 %
Double Excitation Contribution : 4.7251 %
||T1||/||T2|| : 4.4904
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 | 12 | | -0.591357 |
| 3 1 | 2 2 | 13 | | 0.736796 |
| 3 1 | 4 2 | 15 | | -0.238335 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.073562 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.081882 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.049496 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.067610 |
| 3 1 1 1 | 7 2 1 2 | 7 24 | 513 | -0.044250 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.065548 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.062630 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.059323 |
| 3 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.054803 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.048197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.195218
Printed all double excitations greater than 0.043474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7273 %
Double Excitation Contribution : 4.2727 %
||T1||/||T2|| : 4.7333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.969702 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.072251 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.085788 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.066493 |
| 3 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.093397 |
| 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.056592 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.057143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.195681
Printed all double excitations greater than 0.041341
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1051333005 2.8608226334
2 0.2199935639 5.9863293912
3 0.2973971775 8.0925888597
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.359400802051414
@@ 3 2 -7.244540538650691
@@ 3 3 -7.167136925066504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5749 %
Double Excitation Contribution (+/-): 0.0084 % / 0.4167 %
||T1||/||T2|| : 15.3047
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 | 12 | | 0.648862 |
| 3 1 | 2 2 | 13 | | 0.662749 |
| 3 1 | 3 2 | 14 | | -0.246251 |
| 3 1 | 4 2 | 15 | | -0.252287 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.019899 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.022797 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.018295 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.021530 |
| 3 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.014819 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.015775 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.014419 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.013112 |
| 3 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.013729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199574
Printed all double excitations greater than 0.013040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8231 %
Double Excitation Contribution (+/-): 0.0077 % / 1.1693 %
||T1||/||T2|| : 9.1633
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 | 12 | | 0.746736 |
| 3 1 | 2 2 | 13 | | -0.580125 |
| 3 1 | 4 2 | 15 | | 0.251847 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.042335 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044856 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.034218 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.041153 |
| 3 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.024892 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.025393 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025177 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.026338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1848 %
Double Excitation Contribution (+/-): 0.0080 % / 0.8071 %
||T1||/||T2|| : 11.0306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | 0.313013 |
| 3 1 | 3 2 | 14 | | 0.933690 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.018451 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.038606 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.036257 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.030540 |
| 3 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.030008 |
| 3 1 1 1 | 7 6 1 2 | 7 28 | (-) 601 | -0.021293 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.024376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199183
Printed all double excitations greater than 0.018057
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.262
Start vector guessed from diagonal
... selected element no.263
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3068143420 8.3488429411
2 0.6345488495 17.2669525447
3 0.7104529016 19.3324068685
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.157719760567623
@@ 4 2 -6.829985253024306
@@ 4 3 -6.754081200959808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9166 %
Double Excitation Contribution : 5.0834 %
||T1||/||T2|| : 4.3211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.970429 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.046238 |
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.093453 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.090834 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.086683 |
| 4 1 1 1 | 3 4 1 2 | 3 26 | 687 | -0.076478 |
| 4 1 1 1 | 1 4 2 2 | 5 26 | 689 | 0.054910 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.057993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.194850
Printed all double excitations greater than 0.045093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1262 %
Double Excitation Contribution : 99.8738 %
||T1||/||T2|| : 0.0356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.034787 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.007106
Printed all double excitations greater than 0.199874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.8971 %
Double Excitation Contribution : 61.1029 %
||T1||/||T2|| : 0.7979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.536678 |
| 4 1 | 3 2 | 7 | | -0.304623 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.531105 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.531099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.124735
Printed all double excitations greater than 0.156337
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.***
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 0.3071202972 8.3571684048
2 0.6341385528 17.2557878033
3 0.7157991456 19.4778855690
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.157413805394595
@@ 4 2 -6.830395549732847
@@ 4 3 -6.748734956927154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1918 %
Double Excitation Contribution (+/-): 0.0077 % / 0.8004 %
||T1||/||T2|| : 11.0788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.990569 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.038090 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.040076 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.033681 |
| 4 1 1 1 | 3 4 1 2 | 3 26 | (-) 687 | 0.037041 |
| 4 1 1 1 | 1 4 2 2 | 5 26 | (-) 689 | -0.022942 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.028534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199190
Printed all double excitations greater than 0.017979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.7720 %
Double Excitation Contribution (+/-): 0.0043 % / 46.2237 %
||T1||/||T2|| : 1.0785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | -0.613998 |
| 4 1 | 3 2 | 7 | | 0.397183 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.478536 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.478535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.146659
Printed all double excitations greater than 0.135982
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -7.4645341025592717
Iter. 1: Coupled cluster CCSD energy : -7.4733895259444774
Iter. 2: Coupled cluster CCSD energy : -7.4777204307522185
Iter. 3: Coupled cluster CCSD energy : -7.4777633580841103
Iter. 4: Coupled cluster CCSD energy : -7.4778242875368983
Iter. 5: Coupled cluster CCSD energy : -7.4778720988524396
Iter. 6: Coupled cluster CCSD energy : -7.4778816317835082
Iter. 7: Coupled cluster CCSD energy : -7.4778868120174113
Iter. 8: Coupled cluster CCSD energy : -7.4778881363626830
Iter. 9: Coupled cluster CCSD energy : -7.4778881112161866
Iter. 10: Coupled cluster CCSD energy : -7.4778879459869918
Iter. 11: Coupled cluster CCSD energy : -7.4778878524493857
Iter. 12: Coupled cluster CCSD energy : -7.4778878926097736
Iter. 13: Coupled cluster CCSD energy : -7.4778879261684095
Iter. 14: Coupled cluster CCSD energy : -7.4778879380304542
Iter. 15: Coupled cluster CCSD energy : -7.4778879340740989
CCSD energy converged to within 0.10D-07 is -7.477887934074
Final 2-norm of the CC vector function: 2.37607266D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.4113360071
Total RSTAR energy: -7.4645341026
Total CCSD energy: -7.4778879341
+--------------------------------------------+
! 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: 1576
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 0.0787980993 2.1442053559
2 0.2065516278 5.6205557043
3 0.2140146245 5.8236341743
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.399089834742510
@@ 1 2 -7.271336306235470
@@ 1 3 -7.263873309556120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8713 %
Double Excitation Contribution : 9.1287 %
||T1||/||T2|| : 3.1551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.832712 |
| 1 1 | 2 2 | 24 | | -0.237299 |
| 1 1 | 3 2 | 25 | | -0.359185 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.119827 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.142246 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.116390 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.106159 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.092152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.190653
Printed all double excitations greater than 0.060427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2787 %
Double Excitation Contribution : 10.7213 %
||T1||/||T2|| : 2.8857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.882019 |
| 1 1 | 3 2 | 25 | | -0.225404 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.114287 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.138459 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.109814 |
| 1 1 1 1 | 5 2 2 2 | 27 24 | 375 | -0.170573 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.102196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.188975
Printed all double excitations greater than 0.065487
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8822 %
Double Excitation Contribution : 10.1178 %
||T1||/||T2|| : 2.9805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.407808 |
| 1 1 | 3 2 | 25 | | 0.816567 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.082201 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.068139 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.117762 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.082678 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.113402 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.100401 |
| 1 1 1 1 | 5 3 2 2 | 27 25 | 376 | -0.112477 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.094193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.189612
Printed all double excitations greater than 0.063617
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
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 0.0615502246 1.6748668099
2 0.1846647104 5.0249823848
3 0.2131182241 5.7992418794
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.416337709468861
@@ 1 2 -7.293223223669894
@@ 1 3 -7.264769709927084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0007 %
Double Excitation Contribution (+/-): 0.0139 % / 0.9854 %
||T1||/||T2|| : 9.9533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.827136 |
| 1 1 | 2 2 | 24 | | -0.345720 |
| 1 1 | 3 2 | 25 | | -0.315277 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.031068 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.037671 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.039714 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.025392 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.039214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6252 %
Double Excitation Contribution (+/-): 0.0053 % / 2.3696 %
||T1||/||T2|| : 6.4116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.260799 |
| 1 1 | 2 2 | 24 | | 0.778805 |
| 1 1 | 3 2 | 25 | | -0.372233 |
| 1 1 | 5 2 | 27 | | -0.344395 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.084957 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.031172 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.048004 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.033391 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.039841 |
| 1 1 1 1 | 5 2 2 2 | 27 24 | (-) 375 | -0.039526 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.042529 |
| 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | 0.033669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.197611
Printed all double excitations greater than 0.030821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2019 %
Double Excitation Contribution (+/-): 0.0085 % / 2.7896 %
||T1||/||T2|| : 5.8940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.452303 |
| 1 1 | 2 2 | 24 | | 0.201473 |
| 1 1 | 3 2 | 25 | | 0.822304 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.054777 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.065559 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.037843 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.050437 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.035046 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.059055 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.051452 |
| 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | -0.058215 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.046603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.197182
Printed all double excitations greater than 0.033455
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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 0.1319742042 3.5912007768
2 0.2243916215 6.1060066262
3 0.3053938256 8.3101887239
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.345913729855289
@@ 2 2 -7.253496312572812
@@ 2 3 -7.172494108467445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1109 %
Double Excitation Contribution : 11.8891 %
||T1||/||T2|| : 2.7223
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 | 12 | | 0.733365 |
| 2 1 | 2 2 | 13 | | 0.558649 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.131397 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.116758 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.102189 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.112732 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.092185 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.106557 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.087149 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.082825 |
| 2 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.073759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.187735
Printed all double excitations greater than 0.068961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1033 %
Double Excitation Contribution : 10.8967 %
||T1||/||T2|| : 2.8596
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 | 12 | | -0.582024 |
| 2 1 | 2 2 | 13 | | 0.705561 |
| 2 1 | 4 2 | 15 | | -0.226305 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.096399 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.099097 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.074044 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.107271 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073610 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.118246 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.099092 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.094473 |
| 2 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.096026 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.085942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.188789
Printed all double excitations greater than 0.066020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9094 %
Double Excitation Contribution : 12.0906 %
||T1||/||T2|| : 2.6965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.923795 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.151201 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.151633 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.118955 |
| 2 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.167519 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.116956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.187520
Printed all double excitations greater than 0.069543
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.1044561257 2.8423957691
2 0.2154559348 5.8628542216
3 0.2908347813 7.9140169767
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.373431808389058
@@ 2 2 -7.262431999293899
@@ 2 3 -7.187053152734237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3887 %
Double Excitation Contribution (+/-): 0.0092 % / 1.6020 %
||T1||/||T2|| : 7.8142
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 | 12 | | 0.658891 |
| 2 1 | 2 2 | 13 | | 0.652788 |
| 2 1 | 3 2 | 14 | | -0.237823 |
| 2 1 | 4 2 | 15 | | -0.239129 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.044219 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.042566 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.035038 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.042953 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.033404 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.036163 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.034783 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028692 |
| 2 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.032741 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.026324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198382
Printed all double excitations greater than 0.025387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1708 %
Double Excitation Contribution (+/-): 0.0067 % / 2.8225 %
||T1||/||T2|| : 5.8605
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 | 12 | | 0.718663 |
| 2 1 | 2 2 | 13 | | -0.599231 |
| 2 1 | 4 2 | 15 | | 0.257935 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.066207 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.061831 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.051916 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.066969 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050850 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.040145 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.039017 |
| 2 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | -0.036442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197150
Printed all double excitations greater than 0.033641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2667 %
Double Excitation Contribution (+/-): 0.0070 % / 2.7263 %
||T1||/||T2|| : 5.9654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | 0.290034 |
| 2 1 | 3 2 | 14 | | 0.930987 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.080942 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.067510 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.055247 |
| 2 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.063929 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197248
Printed all double excitations greater than 0.033066
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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 0.1319742042 3.5912007768
2 0.2243916215 6.1060066262
3 0.3053938256 8.3101887239
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.345913729855284
@@ 3 2 -7.253496312572810
@@ 3 3 -7.172494108467443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1109 %
Double Excitation Contribution : 11.8891 %
||T1||/||T2|| : 2.7223
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 | 12 | | 0.733365 |
| 3 1 | 2 2 | 13 | | 0.558649 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.131397 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.116758 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.102189 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.112732 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.092185 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.106557 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.087149 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.082825 |
| 3 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.073759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.187735
Printed all double excitations greater than 0.068961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1033 %
Double Excitation Contribution : 10.8967 %
||T1||/||T2|| : 2.8596
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 | 12 | | -0.582024 |
| 3 1 | 2 2 | 13 | | 0.705561 |
| 3 1 | 4 2 | 15 | | -0.226305 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.096399 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.099097 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.074044 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.107271 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073610 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.118246 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.099092 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.094473 |
| 3 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.096026 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.085942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.188789
Printed all double excitations greater than 0.066020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9094 %
Double Excitation Contribution : 12.0906 %
||T1||/||T2|| : 2.6965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.923795 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.151201 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.151633 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.118955 |
| 3 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.167519 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.116956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.187520
Printed all double excitations greater than 0.069543
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.1044561257 2.8423957691
2 0.2154559348 5.8628542216
3 0.2908347813 7.9140169767
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.373431808389053
@@ 3 2 -7.262431999293895
@@ 3 3 -7.187053152734237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3887 %
Double Excitation Contribution (+/-): 0.0092 % / 1.6020 %
||T1||/||T2|| : 7.8142
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 | 12 | | 0.658891 |
| 3 1 | 2 2 | 13 | | 0.652788 |
| 3 1 | 3 2 | 14 | | -0.237823 |
| 3 1 | 4 2 | 15 | | -0.239129 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.044219 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.042566 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.035038 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.042953 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.033404 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.036163 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.034783 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028692 |
| 3 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.032741 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.026324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198382
Printed all double excitations greater than 0.025387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1708 %
Double Excitation Contribution (+/-): 0.0067 % / 2.8225 %
||T1||/||T2|| : 5.8605
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 | 12 | | 0.718663 |
| 3 1 | 2 2 | 13 | | -0.599231 |
| 3 1 | 4 2 | 15 | | 0.257935 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.066207 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.061831 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.051916 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.066969 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050850 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.040145 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.039017 |
| 3 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | -0.036442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197150
Printed all double excitations greater than 0.033641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2667 %
Double Excitation Contribution (+/-): 0.0070 % / 2.7263 %
||T1||/||T2|| : 5.9654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | 0.290034 |
| 3 1 | 3 2 | 14 | | 0.930987 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.080942 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.067510 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.055247 |
| 3 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.063929 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197248
Printed all double excitations greater than 0.033066
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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 0.2968318870 8.0772065241
2 0.4164917736 11.3333176709
3 0.5536318672 15.0650894481
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.181056047030040
@@ 4 2 -7.061396160503103
@@ 4 3 -6.924256066916352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3023 %
Double Excitation Contribution : 13.6977 %
||T1||/||T2|| : 2.5101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.923880 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.088638 |
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.145007 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.137051 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.115572 |
| 4 1 1 1 | 3 4 1 2 | 3 26 | 687 | -0.139110 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.108148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.185798
Printed all double excitations greater than 0.074021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3109 %
Double Excitation Contribution : 96.6891 %
||T1||/||T2|| : 0.1850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.145109 |
| 4 1 | 2 2 | 6 | | -0.062165 |
| 4 1 | 3 2 | 7 | | 0.089990 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.289601 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.367760 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | 0.198804 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.367759 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.421073 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.202083 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.202083 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | 0.198804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8517
Printed all single excitations greater than 0.036392
Printed all double excitations greater than 0.196661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4980 %
Double Excitation Contribution : 98.5020 %
||T1||/||T2|| : 0.1233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.029553 |
| 4 1 | 2 2 | 6 | | 0.079416 |
| 4 1 | 3 2 | 7 | | -0.088070 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.472508 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.227165 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.227172 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.490291 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | -0.263707 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | -0.263706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8490
Printed all single excitations greater than 0.024478
Printed all double excitations greater than 0.198496
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.2988623509 8.1324582553
2 0.4027252679 10.9587119946
3 0.5354513108 14.5703713435
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.179025583208472
@@ 4 2 -7.075162666221223
@@ 4 3 -6.942436623290310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1607 %
Double Excitation Contribution (+/-): 0.0067 % / 2.8327 %
||T1||/||T2|| : 5.8498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.980664 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.078938 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.073617 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.061694 |
| 4 1 1 1 | 3 4 1 2 | 3 26 | (-) 687 | 0.074592 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.059049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197140
Printed all double excitations greater than 0.033701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0210 % / 99.9790 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.289292 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.374788 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.203569 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.374788 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.447127 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.221325 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | 0.209905 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.221325 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.203569 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | 0.209905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9130
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3985 %
Double Excitation Contribution (+/-): 0.0104 % / 99.5911 %
||T1||/||T2|| : 0.0633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.023398 |
| 4 1 | 2 2 | 6 | | 0.051024 |
| 4 1 | 3 2 | 7 | | -0.028725 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.511294 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.218128 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.375831 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.511294 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.218128 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.375831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.012625
Printed all double excitations greater than 0.199601
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -7.4778879340740989
Iter. 1: Coupled cluster CC3 energy : -7.4782030453402433
Iter. 2: Coupled cluster CC3 energy : -7.4782816147706468
Iter. 3: Coupled cluster CC3 energy : -7.4783165516724255
Iter. 4: Coupled cluster CC3 energy : -7.4783209483650364
Iter. 5: Coupled cluster CC3 energy : -7.4783192923652395
Iter. 6: Coupled cluster CC3 energy : -7.4783190075598025
Iter. 7: Coupled cluster CC3 energy : -7.4783196320981187
Iter. 8: Coupled cluster CC3 energy : -7.4783197730116298
Iter. 9: Coupled cluster CC3 energy : -7.4783197830402361
Iter. 10: Coupled cluster CC3 energy : -7.4783197976437465
Iter. 11: Coupled cluster CC3 energy : -7.4783198115070384
Iter. 12: Coupled cluster CC3 energy : -7.4783198173699805
CC3 energy converged to within 0.10D-07 is -7.478319817370
Final 2-norm of the CC vector function: 1.18958367D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.4113360071
Total RSTAR energy: -7.4778879341
Total CC3 energy: -7.4783198174
+--------------------------------------------+
! 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: 1576
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= 0.214015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0777979425 2.1169897044
2 0.2055128648 5.5922895255
3 0.2132243273 5.8021290922
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.400521874860478
@@ 1 2 -7.272806952520912
@@ 1 3 -7.265095490100640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3075 %
Double Excitation Contribution : 9.6925 %
||T1||/||T2|| : 3.0524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.830311 |
| 1 1 | 2 2 | 24 | | -0.237659 |
| 1 1 | 3 2 | 25 | | -0.356850 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.124757 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.147542 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.119943 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.109314 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.094008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.190061
Printed all double excitations greater than 0.062266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7419 %
Double Excitation Contribution : 11.2581 %
||T1||/||T2|| : 2.8076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.877044 |
| 1 1 | 3 2 | 25 | | -0.237544 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.119994 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.142067 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.111998 |
| 1 1 1 1 | 5 2 2 2 | 27 24 | 375 | -0.174458 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.103558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.188406
Printed all double excitations greater than 0.067106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4626 %
Double Excitation Contribution : 10.5374 %
||T1||/||T2|| : 2.9138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.406664 |
| 1 1 | 3 2 | 25 | | 0.813451 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.085294 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.069042 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.120830 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.084589 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.116258 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.102504 |
| 1 1 1 1 | 5 3 2 2 | 27 25 | 376 | -0.114347 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.095320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.189169
Printed all double excitations greater than 0.064923
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= 0.213224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.077798 2.116993
2 0.205513 5.592293
3 0.213224 5.802132
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -7.265095381040012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3075 %
Double Excitation Contribution : 9.6925 %
||T1||/||T2|| : 3.0524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.830311 |
| 1 1 | 2 2 | 24 | | -0.237658 |
| 1 1 | 3 2 | 25 | | -0.356850 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.124757 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.147542 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.119943 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.109314 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.094008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.190061
Printed all double excitations greater than 0.062266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7419 %
Double Excitation Contribution : 11.2581 %
||T1||/||T2|| : 2.8076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.877045 |
| 1 1 | 3 2 | 25 | | -0.237541 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.119994 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.142067 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.111998 |
| 1 1 1 1 | 5 2 2 2 | 27 24 | 375 | -0.174458 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.103558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.188406
Printed all double excitations greater than 0.067106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4626 %
Double Excitation Contribution : 10.5374 %
||T1||/||T2|| : 2.9138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.406664 |
| 1 1 | 3 2 | 25 | | 0.813452 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.085294 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.069042 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.120830 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.084589 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.116258 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.102504 |
| 1 1 1 1 | 5 3 2 2 | 27 25 | 376 | -0.114347 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.095320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.189169
Printed all double excitations greater than 0.064923
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= 0.205513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.077799 2.117029
2 0.205514 5.592326
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.272805595759971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3075 %
Double Excitation Contribution : 9.6925 %
||T1||/||T2|| : 3.0524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.830311 |
| 1 1 | 2 2 | 24 | | -0.237656 |
| 1 1 | 3 2 | 25 | | -0.356851 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.124757 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.147542 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.119943 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.109314 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.094009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.190061
Printed all double excitations greater than 0.062266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7419 %
Double Excitation Contribution : 11.2581 %
||T1||/||T2|| : 2.8076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.877045 |
| 1 1 | 3 2 | 25 | | -0.237541 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.119994 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.142067 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.111998 |
| 1 1 1 1 | 5 2 2 2 | 27 24 | 375 | -0.174458 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.103558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.188406
Printed all double excitations greater than 0.067106
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.077799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.077826 2.117746
Converged root to diff. -0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.400494098757686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3168 %
Double Excitation Contribution : 9.6832 %
||T1||/||T2|| : 3.0540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.830358 |
| 1 1 | 2 2 | 24 | | -0.237658 |
| 1 1 | 3 2 | 25 | | -0.356875 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.124655 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.147451 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.119897 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | 374 | -0.109275 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.093993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.190070
Printed all double excitations greater than 0.062236
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
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= 0.213118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0614533188 1.6722298700
2 0.1840003908 5.0069053292
3 0.2122957068 5.7768600432
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.416866498528583
@@ 1 2 -7.294319426555512
@@ 1 3 -7.266024110594941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9572 %
Double Excitation Contribution (+/-): 0.0145 % / 1.0283 %
||T1||/||T2|| : 9.7415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.827497 |
| 1 1 | 2 2 | 24 | | -0.344480 |
| 1 1 | 3 2 | 25 | | -0.315944 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.032061 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.038569 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.040573 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.026053 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.039752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4904 %
Double Excitation Contribution (+/-): 0.0055 % / 2.5041 %
||T1||/||T2|| : 6.2327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.257838 |
| 1 1 | 2 2 | 24 | | 0.780170 |
| 1 1 | 3 2 | 25 | | -0.370360 |
| 1 1 | 5 2 | 27 | | -0.344129 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.088194 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.032225 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.049525 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.035157 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.040913 |
| 1 1 1 1 | 5 2 2 2 | 27 24 | (-) 375 | -0.040382 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.043241 |
| 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | 0.034791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.197474
Printed all double excitations greater than 0.031684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0440 %
Double Excitation Contribution (+/-): 0.0089 % / 2.9471 %
||T1||/||T2|| : 5.7297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.451553 |
| 1 1 | 2 2 | 24 | | 0.201824 |
| 1 1 | 3 2 | 25 | | 0.821758 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056423 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.068867 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.038724 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.051763 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.035729 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.060931 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.052798 |
| 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | -0.059654 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.047355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.197022
Printed all double excitations greater than 0.034386
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= 0.212296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.061453 1.672230
2 0.184000 5.006906
3 0.212296 5.776861
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -7.266024074630232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9572 %
Double Excitation Contribution (+/-): 0.0145 % / 1.0283 %
||T1||/||T2|| : 9.7415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.827497 |
| 1 1 | 2 2 | 24 | | -0.344480 |
| 1 1 | 3 2 | 25 | | -0.315944 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.032061 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.038569 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.040573 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.026053 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.039752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4904 %
Double Excitation Contribution (+/-): 0.0055 % / 2.5041 %
||T1||/||T2|| : 6.2327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.257838 |
| 1 1 | 2 2 | 24 | | 0.780170 |
| 1 1 | 3 2 | 25 | | -0.370360 |
| 1 1 | 5 2 | 27 | | -0.344129 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.088194 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.032225 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.049525 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.035157 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.040913 |
| 1 1 1 1 | 5 2 2 2 | 27 24 | (-) 375 | -0.040382 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.043241 |
| 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | 0.034791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.197474
Printed all double excitations greater than 0.031684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0440 %
Double Excitation Contribution (+/-): 0.0089 % / 2.9471 %
||T1||/||T2|| : 5.7297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.451553 |
| 1 1 | 2 2 | 24 | | 0.201824 |
| 1 1 | 3 2 | 25 | | 0.821758 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056423 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.068867 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.038724 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.051763 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.035729 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.060931 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.052798 |
| 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | -0.059654 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.047355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.197022
Printed all double excitations greater than 0.034386
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= 0.184000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.061453 1.672221
2 0.184002 5.006943
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.294318043321068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9572 %
Double Excitation Contribution (+/-): 0.0145 % / 1.0283 %
||T1||/||T2|| : 9.7416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.827497 |
| 1 1 | 2 2 | 24 | | -0.344481 |
| 1 1 | 3 2 | 25 | | -0.315944 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.032061 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.038569 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.040573 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.026053 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.039752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4904 %
Double Excitation Contribution (+/-): 0.0055 % / 2.5041 %
||T1||/||T2|| : 6.2327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.257837 |
| 1 1 | 2 2 | 24 | | 0.780170 |
| 1 1 | 3 2 | 25 | | -0.370360 |
| 1 1 | 5 2 | 27 | | -0.344129 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.088194 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.032225 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.049525 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.035157 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.040913 |
| 1 1 1 1 | 5 2 2 2 | 27 24 | (-) 375 | -0.040382 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.043241 |
| 1 1 1 1 | 5 3 2 2 | 27 25 | (-) 376 | 0.034791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.197474
Printed all double excitations greater than 0.031684
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.061453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.061452 1.672188
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.416868038448175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9572 %
Double Excitation Contribution (+/-): 0.0145 % / 1.0283 %
||T1||/||T2|| : 9.7416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.827497 |
| 1 1 | 2 2 | 24 | | -0.344481 |
| 1 1 | 3 2 | 25 | | -0.315944 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.032061 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.038569 |
| 1 1 1 1 | 5 1 2 2 | 27 23 | (-) 374 | -0.040573 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.026053 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.039752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020423
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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= 0.305394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1308982691 3.5619230926
2 0.2234879183 6.0814156123
3 0.3044207948 8.2837112093
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.347421548281657
@@ 2 2 -7.254831899027745
@@ 2 3 -7.173899022553567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4857 %
Double Excitation Contribution : 12.5143 %
||T1||/||T2|| : 2.6440
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 | 12 | | 0.730431 |
| 2 1 | 2 2 | 13 | | 0.556947 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.136425 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120042 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104216 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.115167 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.093309 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.111121 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090080 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.084601 |
| 2 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.075727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.187068
Printed all double excitations greater than 0.070751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5510 %
Double Excitation Contribution : 11.4490 %
||T1||/||T2|| : 2.7811
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 | 12 | | -0.580970 |
| 2 1 | 2 2 | 13 | | 0.702799 |
| 2 1 | 4 2 | 15 | | -0.225356 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.099490 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.101539 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.075629 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.109501 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074732 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.123566 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.102251 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.096598 |
| 2 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.098195 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.086998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.188203
Printed all double excitations greater than 0.067673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2956 %
Double Excitation Contribution : 12.7044 %
||T1||/||T2|| : 2.6213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.920071 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.158300 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.156382 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.121649 |
| 2 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.171192 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.118546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.186864
Printed all double excitations greater than 0.071286
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= 0.304421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130898 3.561929
2 0.223488 6.081420
3 0.304421 8.283716
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.173898848153113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4857 %
Double Excitation Contribution : 12.5143 %
||T1||/||T2|| : 2.6440
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 | 12 | | 0.730432 |
| 2 1 | 2 2 | 13 | | 0.556947 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.136425 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120042 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104216 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.115167 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.093309 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.111121 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090080 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.084601 |
| 2 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.075727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.187068
Printed all double excitations greater than 0.070751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5510 %
Double Excitation Contribution : 11.4490 %
||T1||/||T2|| : 2.7811
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 | 12 | | -0.580969 |
| 2 1 | 2 2 | 13 | | 0.702799 |
| 2 1 | 4 2 | 15 | | -0.225357 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.099490 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.101539 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.075629 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.109501 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074732 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.123566 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.102251 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.096598 |
| 2 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.098195 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.086998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.188203
Printed all double excitations greater than 0.067673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2956 %
Double Excitation Contribution : 12.7044 %
||T1||/||T2|| : 2.6213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.920071 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.158300 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.156382 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.121649 |
| 2 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.171192 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.118546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.186864
Printed all double excitations greater than 0.071286
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= 0.223488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130915 3.562382
2 0.223502 6.081803
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.254817654758912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4857 %
Double Excitation Contribution : 12.5143 %
||T1||/||T2|| : 2.6440
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 | 12 | | 0.730438 |
| 2 1 | 2 2 | 13 | | 0.556940 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.136427 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120043 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104217 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.115169 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.093310 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.111119 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090079 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.084600 |
| 2 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.075725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.187068
Printed all double excitations greater than 0.070751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5510 %
Double Excitation Contribution : 11.4490 %
||T1||/||T2|| : 2.7811
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 | 12 | | -0.580961 |
| 2 1 | 2 2 | 13 | | 0.702805 |
| 2 1 | 4 2 | 15 | | -0.225358 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.099488 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.101538 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.075628 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.109500 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074730 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.123567 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.102252 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.096599 |
| 2 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.098196 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.086999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.188203
Printed all double excitations greater than 0.067673
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130933 3.562878
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.347386444807294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4988 %
Double Excitation Contribution : 12.5012 %
||T1||/||T2|| : 2.6456
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 | 12 | | 0.730502 |
| 2 1 | 2 2 | 13 | | 0.556973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.136307 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.119963 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104162 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.115127 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.093296 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.111026 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090025 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.084555 |
| 2 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.075703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.187082
Printed all double excitations greater than 0.070714
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.290835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1040392191 2.8310511642
2 0.2146457488 5.8408079402
3 0.2900724645 7.8932732804
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.374280598255095
@@ 2 2 -7.263674068549861
@@ 2 3 -7.188247352863354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2877 %
Double Excitation Contribution (+/-): 0.0096 % / 1.7027 %
||T1||/||T2|| : 7.5763
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 | 12 | | 0.659456 |
| 2 1 | 2 2 | 13 | | 0.651908 |
| 2 1 | 3 2 | 14 | | -0.237373 |
| 2 1 | 4 2 | 15 | | -0.238405 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.046342 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044092 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.036066 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.044126 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.034054 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.038104 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.036145 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029586 |
| 2 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.033665 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.026829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198280
Printed all double excitations greater than 0.026171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0238 %
Double Excitation Contribution (+/-): 0.0070 % / 2.9692 %
||T1||/||T2|| : 5.7096
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 | 12 | | 0.716235 |
| 2 1 | 2 2 | 13 | | -0.600833 |
| 2 1 | 4 2 | 15 | | 0.258222 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.068905 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.063639 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.053108 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.068498 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051611 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.041690 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.040187 |
| 2 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | -0.037314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.034503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0997 %
Double Excitation Contribution (+/-): 0.0074 % / 2.8929 %
||T1||/||T2|| : 5.7861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | 0.289035 |
| 2 1 | 3 2 | 14 | | 0.930375 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.084904 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.069880 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.056731 |
| 2 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.065713 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.052522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197078
Printed all double excitations greater than 0.034060
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= 0.290072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104039 2.831052
2 0.214646 5.840809
3 0.290072 7.893274
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.188247320091717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2877 %
Double Excitation Contribution (+/-): 0.0096 % / 1.7027 %
||T1||/||T2|| : 7.5763
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 | 12 | | 0.659456 |
| 2 1 | 2 2 | 13 | | 0.651908 |
| 2 1 | 3 2 | 14 | | -0.237373 |
| 2 1 | 4 2 | 15 | | -0.238405 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.046342 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044092 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.036066 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.044126 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.034054 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.038104 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.036145 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029586 |
| 2 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.033665 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.026829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198280
Printed all double excitations greater than 0.026171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0238 %
Double Excitation Contribution (+/-): 0.0070 % / 2.9692 %
||T1||/||T2|| : 5.7096
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 | 12 | | 0.716235 |
| 2 1 | 2 2 | 13 | | -0.600833 |
| 2 1 | 4 2 | 15 | | 0.258222 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.068905 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.063639 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.053108 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.068498 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051611 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.041690 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.040187 |
| 2 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | -0.037314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.034503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0997 %
Double Excitation Contribution (+/-): 0.0074 % / 2.8929 %
||T1||/||T2|| : 5.7861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | 0.289035 |
| 2 1 | 3 2 | 14 | | 0.930375 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.084904 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.069880 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.056731 |
| 2 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.065713 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.052522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197078
Printed all double excitations greater than 0.034060
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= 0.214646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104042 2.831123
2 0.214650 5.840911
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.263670267207341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2877 %
Double Excitation Contribution (+/-): 0.0096 % / 1.7027 %
||T1||/||T2|| : 7.5763
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 | 12 | | 0.659454 |
| 2 1 | 2 2 | 13 | | 0.651910 |
| 2 1 | 3 2 | 14 | | -0.237374 |
| 2 1 | 4 2 | 15 | | -0.238406 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.046342 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044092 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.036066 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.044126 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.034054 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.038104 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.036145 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029586 |
| 2 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.033666 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.026829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198280
Printed all double excitations greater than 0.026171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0238 %
Double Excitation Contribution (+/-): 0.0070 % / 2.9692 %
||T1||/||T2|| : 5.7096
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 | 12 | | 0.716239 |
| 2 1 | 2 2 | 13 | | -0.600829 |
| 2 1 | 4 2 | 15 | | 0.258220 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.068905 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.063639 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.053108 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.068498 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051611 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.041689 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.040187 |
| 2 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | -0.037313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.034503
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.104042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104046 2.831226
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.374274173007263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2877 %
Double Excitation Contribution (+/-): 0.0096 % / 1.7027 %
||T1||/||T2|| : 7.5763
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 | 12 | | 0.659454 |
| 2 1 | 2 2 | 13 | | 0.651910 |
| 2 1 | 3 2 | 14 | | -0.237374 |
| 2 1 | 4 2 | 15 | | -0.238406 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.046342 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044092 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.036066 |
| 2 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.044126 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.034054 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.038104 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.036145 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029586 |
| 2 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.033666 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.026829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198280
Printed all double excitations greater than 0.026171
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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= 0.305394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1308982691 3.5619230926
2 0.2234879183 6.0814156123
3 0.3044207948 8.2837112093
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.347421548281656
@@ 3 2 -7.254831899027744
@@ 3 3 -7.173899022553567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4857 %
Double Excitation Contribution : 12.5143 %
||T1||/||T2|| : 2.6440
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 | 12 | | 0.730431 |
| 3 1 | 2 2 | 13 | | 0.556947 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.136425 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120042 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104216 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.115167 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.093309 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.111121 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090080 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.084601 |
| 3 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.075727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.187068
Printed all double excitations greater than 0.070751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5510 %
Double Excitation Contribution : 11.4490 %
||T1||/||T2|| : 2.7811
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 | 12 | | -0.580970 |
| 3 1 | 2 2 | 13 | | 0.702799 |
| 3 1 | 4 2 | 15 | | -0.225356 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.099490 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.101539 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.075629 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.109501 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074732 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.123566 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.102251 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.096598 |
| 3 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.098195 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.086998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.188203
Printed all double excitations greater than 0.067673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2956 %
Double Excitation Contribution : 12.7044 %
||T1||/||T2|| : 2.6213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.920071 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.158300 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.156382 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.121649 |
| 3 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.171192 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.118546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.186864
Printed all double excitations greater than 0.071286
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= 0.304421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130898 3.561929
2 0.223488 6.081420
3 0.304421 8.283716
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.173898848153113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4857 %
Double Excitation Contribution : 12.5143 %
||T1||/||T2|| : 2.6440
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 | 12 | | 0.730432 |
| 3 1 | 2 2 | 13 | | 0.556947 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.136425 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120042 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104216 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.115167 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.093309 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.111121 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090080 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.084601 |
| 3 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.075727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.187068
Printed all double excitations greater than 0.070751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5510 %
Double Excitation Contribution : 11.4490 %
||T1||/||T2|| : 2.7811
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 | 12 | | -0.580969 |
| 3 1 | 2 2 | 13 | | 0.702799 |
| 3 1 | 4 2 | 15 | | -0.225357 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.099490 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.101539 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.075629 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.109501 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074732 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.123566 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.102251 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.096598 |
| 3 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.098195 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.086998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.188203
Printed all double excitations greater than 0.067673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2956 %
Double Excitation Contribution : 12.7044 %
||T1||/||T2|| : 2.6213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.920071 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.158300 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.156382 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.121649 |
| 3 1 1 1 | 5 6 1 2 | 5 28 | 599 | -0.171192 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.118546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.186864
Printed all double excitations greater than 0.071286
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= 0.223488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130915 3.562382
2 0.223502 6.081803
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.254817654758910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4857 %
Double Excitation Contribution : 12.5143 %
||T1||/||T2|| : 2.6440
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 | 12 | | 0.730438 |
| 3 1 | 2 2 | 13 | | 0.556940 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.136427 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120043 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104217 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.115169 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.093310 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.111119 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090079 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.084600 |
| 3 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.075725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.187068
Printed all double excitations greater than 0.070751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5510 %
Double Excitation Contribution : 11.4490 %
||T1||/||T2|| : 2.7811
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 | 12 | | -0.580961 |
| 3 1 | 2 2 | 13 | | 0.702805 |
| 3 1 | 4 2 | 15 | | -0.225358 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.099488 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.101538 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.075628 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | 0.109500 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074730 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.123567 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.102252 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.096599 |
| 3 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.098196 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.086999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.188203
Printed all double excitations greater than 0.067673
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130933 3.562878
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.347386444807296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4988 %
Double Excitation Contribution : 12.5012 %
||T1||/||T2|| : 2.6456
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 | 12 | | 0.730502 |
| 3 1 | 2 2 | 13 | | 0.556973 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.136307 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.119963 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104162 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | 511 | -0.115127 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.093296 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.111026 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090025 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.084555 |
| 3 1 1 1 | 5 4 1 2 | 5 26 | 555 | -0.075703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.187082
Printed all double excitations greater than 0.070714
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.290835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1040392191 2.8310511642
2 0.2146457488 5.8408079402
3 0.2900724645 7.8932732804
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.374280598255094
@@ 3 2 -7.263674068549861
@@ 3 3 -7.188247352863354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2877 %
Double Excitation Contribution (+/-): 0.0096 % / 1.7027 %
||T1||/||T2|| : 7.5763
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 | 12 | | 0.659456 |
| 3 1 | 2 2 | 13 | | 0.651908 |
| 3 1 | 3 2 | 14 | | -0.237373 |
| 3 1 | 4 2 | 15 | | -0.238405 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.046342 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044092 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.036066 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.044126 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.034054 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.038104 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.036145 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029586 |
| 3 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.033665 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.026829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198280
Printed all double excitations greater than 0.026171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0238 %
Double Excitation Contribution (+/-): 0.0070 % / 2.9692 %
||T1||/||T2|| : 5.7096
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 | 12 | | 0.716235 |
| 3 1 | 2 2 | 13 | | -0.600833 |
| 3 1 | 4 2 | 15 | | 0.258222 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.068905 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.063639 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.053108 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.068498 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051611 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.041690 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.040187 |
| 3 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | -0.037314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.034503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0997 %
Double Excitation Contribution (+/-): 0.0074 % / 2.8929 %
||T1||/||T2|| : 5.7861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | 0.289035 |
| 3 1 | 3 2 | 14 | | 0.930375 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.084904 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.069880 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.056731 |
| 3 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.065713 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.052522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197078
Printed all double excitations greater than 0.034060
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= 0.290072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104039 2.831052
2 0.214646 5.840809
3 0.290072 7.893274
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.188247320091716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2877 %
Double Excitation Contribution (+/-): 0.0096 % / 1.7027 %
||T1||/||T2|| : 7.5763
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 | 12 | | 0.659456 |
| 3 1 | 2 2 | 13 | | 0.651908 |
| 3 1 | 3 2 | 14 | | -0.237373 |
| 3 1 | 4 2 | 15 | | -0.238405 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.046342 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044092 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.036066 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.044126 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.034054 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.038104 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.036145 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029586 |
| 3 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.033665 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.026829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198280
Printed all double excitations greater than 0.026171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0238 %
Double Excitation Contribution (+/-): 0.0070 % / 2.9692 %
||T1||/||T2|| : 5.7096
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 | 12 | | 0.716235 |
| 3 1 | 2 2 | 13 | | -0.600833 |
| 3 1 | 4 2 | 15 | | 0.258222 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.068905 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.063639 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.053108 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.068498 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051611 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.041690 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.040187 |
| 3 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | -0.037314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.034503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0997 %
Double Excitation Contribution (+/-): 0.0074 % / 2.8929 %
||T1||/||T2|| : 5.7861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | 0.289035 |
| 3 1 | 3 2 | 14 | | 0.930375 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.084904 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.069880 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.056731 |
| 3 1 1 1 | 5 6 1 2 | 5 28 | (-) 599 | 0.065713 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.052522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197078
Printed all double excitations greater than 0.034060
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= 0.214646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104042 2.831123
2 0.214650 5.840911
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.263670267207342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2877 %
Double Excitation Contribution (+/-): 0.0096 % / 1.7027 %
||T1||/||T2|| : 7.5763
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 | 12 | | 0.659454 |
| 3 1 | 2 2 | 13 | | 0.651910 |
| 3 1 | 3 2 | 14 | | -0.237374 |
| 3 1 | 4 2 | 15 | | -0.238406 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.046342 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044092 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.036066 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.044126 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.034054 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.038104 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.036145 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029586 |
| 3 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.033666 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.026829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198280
Printed all double excitations greater than 0.026171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0238 %
Double Excitation Contribution (+/-): 0.0070 % / 2.9692 %
||T1||/||T2|| : 5.7096
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 | 12 | | 0.716239 |
| 3 1 | 2 2 | 13 | | -0.600829 |
| 3 1 | 4 2 | 15 | | 0.258220 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.068905 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.063639 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.053108 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.068498 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051611 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.041689 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.040187 |
| 3 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | -0.037313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.034503
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.104042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104046 2.831226
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.374274173007263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2877 %
Double Excitation Contribution (+/-): 0.0096 % / 1.7027 %
||T1||/||T2|| : 7.5763
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 | 12 | | 0.659454 |
| 3 1 | 2 2 | 13 | | 0.651910 |
| 3 1 | 3 2 | 14 | | -0.237374 |
| 3 1 | 4 2 | 15 | | -0.238406 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.046342 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044092 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.036066 |
| 3 1 1 1 | 5 2 1 2 | 5 24 | (-) 511 | 0.044126 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.034054 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.038104 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.036145 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029586 |
| 3 1 1 1 | 5 4 1 2 | 5 26 | (-) 555 | 0.033666 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.026829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198280
Printed all double excitations greater than 0.026171
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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= 0.553632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2956476553 8.0449819395
2 0.4050558216 11.0221295869
3 0.5421742054 14.7533106120
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.182672162058055
@@ 4 2 -7.073263995813621
@@ 4 3 -6.936145611965340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4329 %
Double Excitation Contribution : 14.5671 %
||T1||/||T2|| : 2.4217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.919075 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.095071 |
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.148941 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.139782 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.116687 |
| 4 1 1 1 | 3 4 1 2 | 3 26 | 687 | -0.141198 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.108680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.184860
Printed all double excitations greater than 0.076334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4357 %
Double Excitation Contribution : 96.5643 %
||T1||/||T2|| : 0.1886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.154020 |
| 4 1 | 2 2 | 6 | | -0.058460 |
| 4 1 | 3 2 | 7 | | 0.084449 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.290293 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.368574 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | 0.199581 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.368574 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.421666 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.198538 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.198538 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | 0.199581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8524
Printed all single excitations greater than 0.037071
Printed all double excitations greater than 0.196534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3018 %
Double Excitation Contribution : 98.6982 %
||T1||/||T2|| : 0.1148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.028403 |
| 4 1 | 2 2 | 6 | | 0.073753 |
| 4 1 | 3 2 | 7 | | -0.082044 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.472898 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.226450 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.226461 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.494778 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | -0.265469 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | -0.265468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8514
Printed all single excitations greater than 0.022820
Printed all double excitations greater than 0.198694
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= 0.542174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295650 8.045058
2 0.405083 11.022859
3 0.542202 14.754053
Converged root to diff. -0.000027 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -6.936118316797264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4338 %
Double Excitation Contribution : 14.5662 %
||T1||/||T2|| : 2.4218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.919080 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.095055 |
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.148946 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.139786 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.116690 |
| 4 1 1 1 | 3 4 1 2 | 3 26 | 687 | -0.141201 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.108683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.184861
Printed all double excitations greater than 0.076331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4349 %
Double Excitation Contribution : 96.5651 %
||T1||/||T2|| : 0.1886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.153992 |
| 4 1 | 2 2 | 6 | | -0.058462 |
| 4 1 | 3 2 | 7 | | 0.084452 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.290289 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.368574 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | 0.199580 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.368574 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.421674 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.198542 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.198542 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | 0.199580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8524
Printed all single excitations greater than 0.037067
Printed all double excitations greater than 0.196535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3018 %
Double Excitation Contribution : 98.6982 %
||T1||/||T2|| : 0.1148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.028402 |
| 4 1 | 2 2 | 6 | | 0.073752 |
| 4 1 | 3 2 | 7 | | -0.082043 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.472901 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.226454 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.226465 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.494773 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | -0.265467 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | -0.265466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8514
Printed all single excitations greater than 0.022819
Printed all double excitations greater than 0.198694
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= 0.405083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295682 8.045929
2 0.405392 11.031289
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= 0.405392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295682 8.045927
2 0.405392 11.031270
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.072928074805482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4536 %
Double Excitation Contribution : 14.5464 %
||T1||/||T2|| : 2.4238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.919192 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.094859 |
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.148902 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.139752 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.116686 |
| 4 1 1 1 | 3 4 1 2 | 3 26 | 687 | -0.141188 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.108699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.184882
Printed all double excitations greater than 0.076279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4294 %
Double Excitation Contribution : 96.5706 %
||T1||/||T2|| : 0.1884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.153700 |
| 4 1 | 2 2 | 6 | | -0.058562 |
| 4 1 | 3 2 | 7 | | 0.084586 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.290248 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.368538 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | 0.199578 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.368538 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.421659 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.198634 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.198634 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | 0.199578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8523
Printed all single excitations greater than 0.037037
Printed all double excitations greater than 0.196541
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295707 8.046585
Converged root to diff. -0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.182613233281018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4678 %
Double Excitation Contribution : 14.5322 %
||T1||/||T2|| : 2.4251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.919268 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.094792 |
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.148791 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.139674 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.116641 |
| 4 1 1 1 | 3 4 1 2 | 3 26 | 687 | -0.141131 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.108675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.184898
Printed all double excitations greater than 0.076242
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.535451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2980496054 8.1103423254
2 0.3909299166 10.6377441603
3 0.5237949095 14.2531845288
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.180270211997771
@@ 4 2 -7.087389900751105
@@ 4 3 -6.954524907900475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0017 %
Double Excitation Contribution (+/-): 0.0070 % / 2.9913 %
||T1||/||T2|| : 5.6879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.979880 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.082345 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.076004 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.063267 |
| 4 1 1 1 | 3 4 1 2 | 3 26 | (-) 687 | 0.076454 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.060014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.196979
Printed all double excitations greater than 0.034631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0202 % / 99.9798 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.289915 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.375986 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.204741 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.375986 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.449145 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.218606 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | 0.211634 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.218606 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.204741 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | 0.211634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9152
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3501 %
Double Excitation Contribution (+/-): 0.0103 % / 99.6395 %
||T1||/||T2|| : 0.0593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.021863 |
| 4 1 | 2 2 | 6 | | 0.047990 |
| 4 1 | 3 2 | 7 | | -0.026689 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.512538 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.214619 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.377162 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.512538 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.214619 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.377162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.011834
Printed all double excitations greater than 0.199650
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= 0.523795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298050 8.110357
2 0.390958 10.638505
3 0.523823 14.253948
Converged root to diff. -0.000028 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -6.954496855484841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0017 %
Double Excitation Contribution (+/-): 0.0070 % / 2.9913 %
||T1||/||T2|| : 5.6879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.979880 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.082345 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.076004 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.063267 |
| 4 1 1 1 | 3 4 1 2 | 3 26 | (-) 687 | 0.076454 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.060014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.196979
Printed all double excitations greater than 0.034631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0202 % / 99.9798 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.289915 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.375986 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.204741 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.375986 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.449145 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.218606 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | 0.211634 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.218606 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.204741 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | 0.211634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9152
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3501 %
Double Excitation Contribution (+/-): 0.0103 % / 99.6396 %
||T1||/||T2|| : 0.0593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.021862 |
| 4 1 | 2 2 | 6 | | 0.047990 |
| 4 1 | 3 2 | 7 | | -0.026689 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.512538 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.214619 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.377162 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.512538 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.214619 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.377162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.011834
Printed all double excitations greater than 0.199650
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= 0.390958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298056 8.110524
2 0.391266 10.646890
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= 0.391266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298056 8.110524
2 0.391265 10.646871
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.087054504654811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0017 %
Double Excitation Contribution (+/-): 0.0070 % / 2.9913 %
||T1||/||T2|| : 5.6879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.979880 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.082345 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.076004 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.063267 |
| 4 1 1 1 | 3 4 1 2 | 3 26 | (-) 687 | 0.076454 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.060014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.196979
Printed all double excitations greater than 0.034631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0203 % / 99.9797 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.289859 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.375932 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.204716 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.375932 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.449104 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.218676 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | 0.211615 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.218676 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.204716 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | 0.211615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9151
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298079 8.111153
Converged root to diff. -0.000023 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.180240412318912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0056 %
Double Excitation Contribution (+/-): 0.0070 % / 2.9874 %
||T1||/||T2|| : 5.6918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.979899 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.082255 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.075939 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.063227 |
| 4 1 1 1 | 3 4 1 2 | 3 26 | (-) 687 | 0.076412 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.060002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.196983
Printed all double excitations greater than 0.034608
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.4113360071
Total MP2 energy: -7.4643442199
Total CC2 energy: -7.4645341026
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0844524 | 2.29807 | 18535.152 | 97.11 |
| ^1A1 | 2 | 0.2133560 | 5.80571 | 46826.227 | 96.07 |
| ^1A1 | 3 | 0.2191597 | 5.96364 | 48099.995 | 95.02 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0598293 | 1.62804 | 13131.011 | 99.60 |
| ^3A1 | 2 | 0.1879651 | 5.11479 | 41253.573 | 99.19 |
| ^3A1 | 3 | 0.2181482 | 5.93612 | 47878.003 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1403116 | 3.81807 | 30794.844 | 95.57 |
| ^1B1 | 2 | 0.2294331 | 6.24319 | 50354.751 | 95.27 |
| ^1B1 | 3 | 0.3151665 | 8.57612 | 69171.058 | 95.73 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1051333 | 2.86082 | 23074.092 | 99.57 |
| ^3B1 | 2 | 0.2199936 | 5.98633 | 48283.006 | 98.82 |
| ^3B1 | 3 | 0.2973972 | 8.09259 | 65271.135 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1403116 | 3.81807 | 30794.844 | 95.57 |
| ^1B2 | 2 | 0.2294331 | 6.24319 | 50354.751 | 95.27 |
| ^1B2 | 3 | 0.3151665 | 8.57612 | 69171.058 | 95.73 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1051333 | 2.86082 | 23074.092 | 99.57 |
| ^3B2 | 2 | 0.2199936 | 5.98633 | 48283.006 | 98.82 |
| ^3B2 | 3 | 0.2973972 | 8.09259 | 65271.135 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3068143 | 8.34884 | 67337.964 | 94.92 |
| ^1A2 | 2 | 0.6345488 | 17.26695 | 139267.374 | 0.13 |
| ^1A2 | 3 | 0.7104529 | 19.33241 | 155926.387 | 38.90 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3071203 | 8.35717 | 67405.113 | 99.19 |
| ^3A2 | 2 | 0.6341386 | 17.25579 | 139177.324 | 0.00 |
| ^3A2 | 3 | 0.7157991 | 19.47789 | 157099.752 | 53.77 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.3800817358
2 ^1A1 -7.2511781127
3 ^1A1 -7.2453743976
1 ^3A1 -7.4047048120
2 ^3A1 -7.2765689915
3 ^3A1 -7.2463858693
1 ^1B1 -7.3242224660
2 ^1B1 -7.2351009719
3 ^1B1 -7.1493675713
1 ^3B1 -7.3594008021
2 ^3B1 -7.2445405387
3 ^3B1 -7.1671369251
1 ^1B2 -7.3242224660
2 ^1B2 -7.2351009719
3 ^1B2 -7.1493675713
1 ^3B2 -7.3594008021
2 ^3B2 -7.2445405387
3 ^3B2 -7.1671369251
1 ^1A2 -7.1577197606
2 ^1A2 -6.8299852530
3 ^1A2 -6.7540812010
1 ^3A2 -7.1574138054
2 ^3A2 -6.8303955497
3 ^3A2 -6.7487349569
Total SCF energy: -7.4113360071
Total RSTAR energy: -7.4645341026
Total CCSD energy: -7.4778879341
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0787981 | 2.14421 | 17294.184 | 90.87 |
| ^1A1 | 2 | 0.2065516 | 5.62056 | 45332.842 | 89.28 |
| ^1A1 | 3 | 0.2140146 | 5.82363 | 46970.780 | 89.88 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0615502 | 1.67487 | 13508.713 | 99.00 |
| ^3A1 | 2 | 0.1846647 | 5.02498 | 40529.219 | 97.63 |
| ^3A1 | 3 | 0.2131182 | 5.79924 | 46774.043 | 97.20 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1319742 | 3.59120 | 28964.990 | 88.11 |
| ^1B1 | 2 | 0.2243916 | 6.10601 | 49248.268 | 89.10 |
| ^1B1 | 3 | 0.3053938 | 8.31019 | 67026.197 | 87.91 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1044561 | 2.84240 | 22925.469 | 98.39 |
| ^3B1 | 2 | 0.2154559 | 5.86285 | 47287.111 | 97.17 |
| ^3B1 | 3 | 0.2908348 | 7.91402 | 63830.856 | 97.27 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1319742 | 3.59120 | 28964.990 | 88.11 |
| ^1B2 | 2 | 0.2243916 | 6.10601 | 49248.268 | 89.10 |
| ^1B2 | 3 | 0.3053938 | 8.31019 | 67026.197 | 87.91 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1044561 | 2.84240 | 22925.469 | 98.39 |
| ^3B2 | 2 | 0.2154559 | 5.86285 | 47287.111 | 97.17 |
| ^3B2 | 3 | 0.2908348 | 7.91402 | 63830.856 | 97.27 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2968319 | 8.07721 | 65147.068 | 86.30 |
| ^1A2 | 2 | 0.4164918 | 11.33332 | 91409.378 | 3.31 |
| ^1A2 | 3 | 0.5536319 | 15.06509 | 121508.149 | 1.50 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2988624 | 8.13246 | 65592.704 | 97.16 |
| ^3A2 | 2 | 0.4027253 | 10.95871 | 88387.979 | 0.00 |
| ^3A2 | 3 | 0.5354513 | 14.57037 | 117517.978 | 0.40 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.3990898347
2 ^1A1 -7.2713363062
3 ^1A1 -7.2638733096
1 ^3A1 -7.4163377095
2 ^3A1 -7.2932232237
3 ^3A1 -7.2647697099
1 ^1B1 -7.3459137299
2 ^1B1 -7.2534963126
3 ^1B1 -7.1724941085
1 ^3B1 -7.3734318084
2 ^3B1 -7.2624319993
3 ^3B1 -7.1870531527
1 ^1B2 -7.3459137299
2 ^1B2 -7.2534963126
3 ^1B2 -7.1724941085
1 ^3B2 -7.3734318084
2 ^3B2 -7.2624319993
3 ^3B2 -7.1870531527
1 ^1A2 -7.1810560470
2 ^1A2 -7.0613961605
3 ^1A2 -6.9242560669
1 ^3A2 -7.1790255832
2 ^3A2 -7.0751626662
3 ^3A2 -6.9424366233
Total SCF energy: -7.4113360071
Total RSTAR energy: -7.4778879341
Total CC3 energy: -7.4783198174
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0778257 | 2.11775 | 17080.771 | 90.32 |
| ^1A1 | 2 | 0.2055142 | 5.59233 | 45105.158 | 88.74 |
| ^1A1 | 3 | 0.2132244 | 5.80213 | 46797.354 | 89.46 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0614518 | 1.67219 | 13487.106 | 98.96 |
| ^3A1 | 2 | 0.1840018 | 5.00694 | 40383.721 | 97.49 |
| ^3A1 | 3 | 0.2122957 | 5.77686 | 46593.529 | 97.04 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1309334 | 3.56288 | 28736.553 | 87.50 |
| ^1B1 | 2 | 0.2235022 | 6.08180 | 49053.054 | 88.55 |
| ^1B1 | 3 | 0.3044210 | 8.28372 | 66812.679 | 87.30 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1040456 | 2.83123 | 22835.379 | 98.29 |
| ^3B1 | 2 | 0.2146496 | 5.84091 | 47110.130 | 97.02 |
| ^3B1 | 3 | 0.2900725 | 7.89327 | 63663.554 | 97.10 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1309334 | 3.56288 | 28736.553 | 87.50 |
| ^1B2 | 2 | 0.2235022 | 6.08180 | 49053.054 | 88.55 |
| ^1B2 | 3 | 0.3044210 | 8.28372 | 66812.679 | 87.30 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1040456 | 2.83123 | 22835.379 | 98.29 |
| ^3B2 | 2 | 0.2146496 | 5.84091 | 47110.130 | 97.02 |
| ^3B2 | 3 | 0.2900725 | 7.89327 | 63663.554 | 97.10 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2957066 | 8.04659 | 64900.093 | 85.47 |
| ^1A2 | 2 | 0.4053917 | 11.03127 | 88973.202 | 3.43 |
| ^1A2 | 3 | 0.5422015 | 14.75405 | 118999.473 | 1.30 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2980794 | 8.11115 | 65420.867 | 97.01 |
| ^3A2 | 2 | 0.3912653 | 10.64687 | 85872.809 | 0.00 |
| ^3A2 | 3 | 0.5238230 | 14.25395 | 114965.850 | 0.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.4004940988
2 ^1A1 -7.2728055958
3 ^1A1 -7.2650953810
1 ^3A1 -7.4168680384
2 ^3A1 -7.2943180433
3 ^3A1 -7.2660240746
1 ^1B1 -7.3473864448
2 ^1B1 -7.2548176548
3 ^1B1 -7.1738988482
1 ^3B1 -7.3742741730
2 ^3B1 -7.2636702672
3 ^3B1 -7.1882473201
1 ^1B2 -7.3473864448
2 ^1B2 -7.2548176548
3 ^1B2 -7.1738988482
1 ^3B2 -7.3742741730
2 ^3B2 -7.2636702672
3 ^3B2 -7.1882473201
1 ^1A2 -7.1826132333
2 ^1A2 -7.0729280748
3 ^1A2 -6.9361183168
1 ^3A2 -7.1802404123
2 ^3A2 -7.0870545047
3 ^3A2 -6.9544968555
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 709.430 122.174
Date and time (Linux) : Wed Oct 9 17:24:05 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 11 minutes 50 seconds
Total wall time used in DALTON: 2 minutes 2 seconds
Date and time (Linux) : Wed Oct 9 17:24:05 2019
Host name : nazare063.cluster
Reference in New Issue Copy Permalink