loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
1f055f22a6
BSE-PES/Data/diatomics/LIH/TZ/lih_lih-12.out

8522 lines
360 KiB
Plaintext
Raw Normal View History

data
2020-01-30 22:41:00 +01:00
************************************************************************
*************** 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 : nazare079.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 1.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 -0.15072478 Isotope 1
1 : 0.00000000 0.00000000 1.04927522 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 -0.1507247786
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0492752214
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 : 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.6350 Angstrom ( 1.2000 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 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.355351 0.000000 1.000000 0.000000
IC 0.355351 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1422194.98 MHz ( 47.439318 cm-1)
@ Nuclear repulsion energy : 2.500000000000 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 0.59710089 1.51767897 5.06243213
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 0.30 seconds
Total CPU time used in HERMIT: 0.32 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
-2.600267 -0.480772 -0.151549 -0.071412
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 : nazare079.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 )
CPU time used in FORMSUP is 0.10 seconds
WALL time used in FORMSUP is 0.01 seconds
@ 1 -7.42516380405 1.50D+00 -7.43D+00 2 0 0 0
Virial theorem: -V/T = 1.804933
@ MULPOP Li 0.38; H -0.38;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.50551955026 2.78D-01 -8.04D-02 2 0 0 0
Virial theorem: -V/T = 1.859095
@ MULPOP Li -0.31; H 0.31;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.51476181631 7.63D-02 -9.24D-03 2 0 0 0
Virial theorem: -V/T = 1.864899
@ MULPOP Li -0.42; H 0.42;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.51711153427 3.52D-02 -2.35D-03 2 0 0 0
Virial theorem: -V/T = 1.866334
@ MULPOP Li -0.39; H 0.39;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.51802250779 8.96D-03 -9.11D-04 2 0 0 0
Virial theorem: -V/T = 1.866859
@ MULPOP Li -0.36; H 0.36;
-----------------------------------------------------------------------------
@ 6 -7.51810342447 2.01D-03 -8.09D-05 2 0 0 0
Virial theorem: -V/T = 1.866889
@ MULPOP Li -0.35; H 0.35;
-----------------------------------------------------------------------------
@ 7 -7.51810748301 2.22D-04 -4.06D-06 2 0 0 0
Virial theorem: -V/T = 1.866916
@ MULPOP Li -0.36; H 0.36;
-----------------------------------------------------------------------------
@ 8 -7.51810750270 3.42D-05 -1.97D-08 2 0 0 0
Virial theorem: -V/T = 1.866913
@ MULPOP Li -0.36; H 0.36;
-----------------------------------------------------------------------------
@ 9 -7.51810750296 3.55D-06 -2.60D-10 2 0 0 0
Virial theorem: -V/T = 1.866914
@ MULPOP Li -0.36; H 0.36;
-----------------------------------------------------------------------------
@ 10 -7.51810750297 7.97D-07 -5.05D-12 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -7.518107502968 7.97D-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 -2.61330669 -0.29070870 0.00258863 0.06195792 0.10178464
0.21187168 0.23467546 0.23521534 0.36805221 0.56888268
0.64844960 0.72705786 0.74463125 0.78404751 1.07239936
1.26807048 1.91752799 2.17153078 2.22028628 3.63999163
4.55937179 4.83293592
2 B1 0.03612293 0.12226715 0.23353323 0.36157044 0.70155025
0.75335388 0.76463574 0.91550248 1.79522582 3.63313416
4.59753903
3 B2 0.03612293 0.12226715 0.23353323 0.36157044 0.70155025
0.75335388 0.76463574 0.91550248 1.79522582 3.63313416
4.59753903
4 A2 0.23467546 0.72705786 0.78404751 3.63999163
E(LUMO) : 0.00258863 au (symmetry 1)
- E(HOMO) : -0.29070870 au (symmetry 1)
------------------------------------------
gap : 0.29329733 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.202 0.025
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.518107502968
@ Nuclear repulsion: 2.500000000000
@ Electronic energy: -10.018107502968
@ Final gradient norm: 0.000000796841
Date and time (Linux) : Wed Oct 9 17:22:03 2019
Host name : nazare079.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 1.0437 0.0900 -0.0881 0.0582 -0.3037 -0.0362 -0.0000
2 Li :s 0.3198 2.1070 -0.3332 0.4183 -2.3545 -0.2319 -0.0000
3 Li :s -0.1095 -0.4958 0.5646 4.1579 0.5011 -2.1593 -0.0000
4 Li :s -0.1629 -0.9896 1.3496 -1.0601 3.8812 -0.3073 0.0000
5 Li :pz 0.0365 1.6601 -0.2478 0.8349 2.3492 -0.1824 0.0000
6 Li :pz -0.0175 -0.7097 0.1010 1.4320 -0.6933 0.2266 -0.0000
7 Li :pz -0.0142 -0.6457 -0.4201 -1.8332 -1.2272 -0.2447 -0.0000
8 Li :dxx -0.0089 -0.0280 0.0029 0.1359 -0.1692 -0.3233 0.1242
9 Li :dyy -0.0089 -0.0280 0.0029 0.1359 -0.1692 -0.3233 -0.1242
10 Li :dzz -0.0077 0.0067 0.0008 0.1176 -0.0846 -0.0501 -0.0000
11 Li :dxx -0.0080 -0.0388 -0.1301 -0.2040 -0.4234 0.5039 -0.5833
12 Li :dyy -0.0080 -0.0388 -0.1301 -0.2040 -0.4234 0.5039 0.5833
13 Li :dzz -0.0079 -0.0332 -0.0468 0.1874 -0.6181 -0.6911 -0.0000
14 Li :fxxz 0.0003 -0.0105 0.0063 0.0850 -0.0696 -0.2022 0.0262
15 Li :fyyz 0.0003 -0.0105 0.0063 0.0850 -0.0696 -0.2022 -0.0262
16 Li :fzzz -0.0008 -0.0054 0.0066 0.1085 -0.0755 -0.1721 -0.0000
17 H :s 0.2679 0.9479 -0.1977 0.0710 0.0966 -0.3653 0.0000
18 H :s -0.1430 -0.2517 -0.0338 0.7014 -1.0649 -0.7061 -0.0000
19 H :s -0.1107 -0.3836 -0.4497 -5.0225 0.8346 4.4463 0.0000
20 H :pz -0.0213 -0.0105 0.0103 0.0027 0.0183 0.0075 -0.0000
21 H :pz 0.0101 -0.0199 0.0365 -0.1384 0.2636 0.1329 0.0000
22 H :dxx -0.0033 0.0050 0.0021 -0.0128 0.0135 -0.0120 -0.0066
23 H :dyy -0.0033 0.0050 0.0021 -0.0128 0.0135 -0.0120 0.0066
24 H :dzz 0.0028 0.0099 -0.0059 -0.0089 -0.0127 -0.0175 0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0119 -0.6838 -0.0398 0.1625 -0.0000
2 Li :s 0.2541 -2.6909 -0.6372 0.9473 -0.0000
3 Li :s -14.5824 3.3679 -25.3186 -4.8735 0.0000
4 Li :s 0.4450 3.8709 0.5854 -0.2680 0.0000
5 Li :pz 0.3943 3.7615 -4.2120 -4.2550 0.0000
6 Li :pz -4.9319 -1.9062 -2.8591 0.7542 -0.0000
7 Li :pz 1.0156 -1.5275 2.3297 2.0049 -0.0000
8 Li :dxx -0.4700 -0.4249 -1.1444 0.6477 0.6350
9 Li :dyy -0.4700 -0.4249 -1.1444 0.6477 -0.6350
10 Li :dzz -0.3627 -0.1298 -0.7056 -0.4024 -0.0000
11 Li :dxx 0.7650 -1.0497 1.3840 -0.0270 -0.4078
12 Li :dyy 0.7650 -1.0497 1.3840 -0.0270 0.4078
13 Li :dzz -0.6076 -1.3490 -0.6067 0.5064 -0.0000
14 Li :fxxz -0.3145 -0.2135 -0.7960 0.1940 -0.2479
15 Li :fyyz -0.3145 -0.2135 -0.7960 0.1940 0.2479
16 Li :fzzz -0.3613 -0.2275 -0.8427 0.2306 -0.0000
17 H :s 0.9486 0.3711 0.5632 -0.0912 0.0000
18 H :s -2.5314 -2.7610 -5.0103 0.2961 -0.0000
19 H :s 16.5936 2.6132 32.1584 2.6976 0.0000
20 H :pz -0.0331 0.0522 -0.0396 -0.0201 0.0000
21 H :pz 0.3587 0.6412 0.7897 -0.2297 0.0000
22 H :dxx 0.0408 0.0403 0.0640 0.0523 0.0001
23 H :dyy 0.0408 0.0403 0.0640 0.0523 -0.0001
24 H :dzz 0.0422 -0.0272 0.0641 0.0744 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.4614 -0.6529 0.6702 -3.3553 3.1409 -2.3087 -0.0000
2 Li :px -0.5195 -1.3823 -0.4488 3.9302 -1.6381 1.1320 -0.0000
3 Li :px 0.9508 1.3869 -0.2167 0.5145 -1.2059 0.9063 0.0000
4 Li :dxz 0.0315 -0.0494 0.4529 0.1393 1.7821 -0.3048 -0.0000
5 Li :dxz -0.1003 0.2008 -1.2166 0.0284 -0.9955 0.0216 0.0000
6 Li :fxxx 0.0140 0.0611 -0.0437 -0.1931 -0.0771 0.2257 -0.2041
7 Li :fxyy 0.0140 0.0611 -0.0437 -0.1931 -0.0771 0.2257 0.6124
8 Li :fxzz 0.0183 0.0480 0.0607 -0.1845 -0.0177 -0.6322 0.0000
9 H :px 0.0041 -0.0086 0.0095 -0.0081 0.0597 -0.0372 -0.0000
10 H :px -0.0113 0.0335 -0.2889 -0.1004 -0.5657 0.4821 -0.0000
11 H :dxz -0.0002 -0.0012 0.0160 0.0063 0.0237 -0.0022 0.0000
Orbital 8 9 10
1 Li :px -5.4097 15.1618 3.6963
2 Li :px 1.2884 -7.9304 -1.4521
3 Li :px 2.5172 -5.8134 -1.5545
4 Li :dxz 0.1812 2.0420 -0.0197
5 Li :dxz -0.0733 -0.6177 -0.0411
6 Li :fxxx 0.4244 -0.3461 -0.1679
7 Li :fxyy 0.4244 -0.3461 -0.1679
8 Li :fxzz 0.4793 0.1049 -0.2761
9 H :px 0.0089 0.0617 -0.6457
10 H :px -0.0836 -3.4184 0.1743
11 H :dxz -0.0241 0.1423 1.0176
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.4614 -0.6529 0.6702 -3.3553 3.1409 -2.3087 -0.0000
2 Li :py -0.5195 -1.3823 -0.4488 3.9302 -1.6381 1.1320 -0.0000
3 Li :py 0.9508 1.3869 -0.2167 0.5145 -1.2059 0.9063 0.0000
4 Li :dyz 0.0315 -0.0494 0.4529 0.1393 1.7821 -0.3048 -0.0000
5 Li :dyz -0.1003 0.2008 -1.2166 0.0284 -0.9955 0.0216 0.0000
6 Li :fxxy 0.0140 0.0611 -0.0437 -0.1931 -0.0771 0.2257 0.6124
7 Li :fyyy 0.0140 0.0611 -0.0437 -0.1931 -0.0771 0.2257 -0.2041
8 Li :fyzz 0.0183 0.0480 0.0607 -0.1845 -0.0177 -0.6322 0.0000
9 H :py 0.0041 -0.0086 0.0095 -0.0081 0.0597 -0.0372 -0.0000
10 H :py -0.0113 0.0335 -0.2889 -0.1004 -0.5657 0.4821 -0.0000
11 H :dyz -0.0002 -0.0012 0.0160 0.0063 0.0237 -0.0022 0.0000
Orbital 8 9 10
1 Li :py -5.4097 15.1618 3.6963
2 Li :py 1.2884 -7.9304 -1.4521
3 Li :py 2.5172 -5.8134 -1.5545
4 Li :dyz 0.1812 2.0420 -0.0197
5 Li :dyz -0.0733 -0.6177 -0.0411
6 Li :fxxy 0.4244 -0.3461 -0.1679
7 Li :fyyy 0.4244 -0.3461 -0.1679
8 Li :fyzz 0.4793 0.1049 -0.2761
9 H :py 0.0089 0.0617 -0.6457
10 H :py -0.0836 -3.4184 0.1743
11 H :dyz -0.0241 0.1423 1.0176
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2483 -1.2701 -0.7244 -0.4016
2 Li :dxy 1.1666 0.8155 0.4055 0.1950
3 Li :fxyz -0.0524 0.4957 -0.8733 -0.1981
4 H :dxy 0.0131 -0.0001 0.0316 1.0681
Total CPU time used in SIRIUS : 0.27 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:22:03 2019
Host name : nazare079.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 : -7.5703774626141271
Iter. 1: Coupled cluster CC2 energy : -7.5703737104031132
Iter. 2: Coupled cluster CC2 energy : -7.5705492395963434
Iter. 3: Coupled cluster CC2 energy : -7.5705539554899399
Iter. 4: Coupled cluster CC2 energy : -7.5705493520267115
Iter. 5: Coupled cluster CC2 energy : -7.5705513098911368
Iter. 6: Coupled cluster CC2 energy : -7.5705512248107993
Iter. 7: Coupled cluster CC2 energy : -7.5705511412684867
Iter. 8: Coupled cluster CC2 energy : -7.5705511422379868
CC2 energy converged to within 0.10D-07 is -7.570551142238
Final 2-norm of the CC vector function: 1.27771638D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.5181075030
Total MP2 energy: -7.5703774626
Total CC2 energy: -7.5705511422
+--------------------------------------------+
! 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 0.0986261023 2.6837527634
2 0.2209457048 6.0122384624
3 0.2295284982 6.2457881516
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.471925039917412
@@ 1 2 -7.349605437454375
@@ 1 3 -7.341022644038875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9858 %
Double Excitation Contribution : 3.0142 %
||T1||/||T2|| : 5.6725
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 | | 0.858851 |
| 1 1 | 2 2 | 24 | | -0.233478 |
| 1 1 | 3 2 | 25 | | -0.382103 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.065722 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.080431 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.065489 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.053423 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | 429 | 0.037945 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.047928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196963
Printed all double excitations greater than 0.034723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8270 %
Double Excitation Contribution : 4.1730 %
||T1||/||T2|| : 4.7920
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 | | 0.198359 |
| 1 1 | 2 2 | 24 | | 0.927577 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.051308 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.099012 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.048224 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.062966 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.100863 |
| 1 1 1 1 | 7 2 2 2 | 29 24 | 430 | 0.050622 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.051656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.195783
Printed all double excitations greater than 0.040856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4058 %
Double Excitation Contribution : 4.5942 %
||T1||/||T2|| : 4.5570
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 | | 0.424410 |
| 1 1 | 3 2 | 25 | | 0.851100 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.055481 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.054561 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.089114 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.046808 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.081542 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.064637 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.071729 |
| 1 1 1 1 | 7 3 2 2 | 29 25 | 431 | 0.043350 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.054304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195352
Printed all double excitations greater than 0.042868
--------------------------
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 0.0759487930 2.0666717876
2 0.1953185016 5.3148867898
3 0.2292350292 6.2378024534
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.494602349203245
@@ 1 2 -7.375232640659455
@@ 1 3 -7.341316113058786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5617 %
Double Excitation Contribution (+/-): 0.0121 % / 0.4262 %
||T1||/||T2|| : 15.0718
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 | | 0.817576 |
| 1 1 | 2 2 | 24 | | -0.359220 |
| 1 1 | 3 2 | 25 | | -0.315750 |
| 1 1 | 6 2 | 28 | | -0.206119 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.020923 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.014003 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.025713 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.024012 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.017421 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.024513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199561
Printed all double excitations greater than 0.013241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2046 %
Double Excitation Contribution (+/-): 0.0066 % / 0.7888 %
||T1||/||T2|| : 11.1677
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 | | 0.308397 |
| 1 1 | 2 2 | 24 | | 0.770017 |
| 1 1 | 3 2 | 25 | | -0.370450 |
| 1 1 | 6 2 | 28 | | 0.345761 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.049919 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.018027 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.018923 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.022222 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.022854 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.028367 |
| 1 1 1 1 | 7 2 2 2 | 29 24 | (-) 430 | 0.019557 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.023493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199203
Printed all double excitations greater than 0.017837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9304 %
Double Excitation Contribution (+/-): 0.0097 % / 1.0599 %
||T1||/||T2|| : 9.6175
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 | | 0.459416 |
| 1 1 | 3 2 | 25 | | 0.833631 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.041159 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.026835 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.025188 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.030948 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.040858 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.032399 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.034326 |
| 1 1 1 1 | 7 3 2 2 | 29 25 | (-) 431 | 0.021625 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.025415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.198928
Printed all double excitations greater than 0.020684
*******************************************************************************
--------------------------
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 0.1508836007 4.1057516296
2 0.2393811546 6.5138925717
3 0.3235112916 8.8031900514
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.419667541537465
@@ 2 2 -7.331169987591174
@@ 2 3 -7.247039850657983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6083 %
Double Excitation Contribution : 4.3917 %
||T1||/||T2|| : 4.6659
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 | | 0.771321 |
| 2 1 | 2 2 | 13 | | -0.572986 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.077574 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.078595 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.068605 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.066261 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.051039 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.052154 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044311 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.051756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195559
Printed all double excitations greater than 0.041913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3652 %
Double Excitation Contribution : 4.6348 %
||T1||/||T2|| : 4.5361
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 | | 0.590517 |
| 2 1 | 2 2 | 13 | | 0.738849 |
| 2 1 | 4 2 | 15 | | 0.235357 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.067236 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.081408 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.048358 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.069536 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.061378 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.063263 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.059828 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.058611 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.051032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.195310
Printed all double excitations greater than 0.043057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7784 %
Double Excitation Contribution : 4.2216 %
||T1||/||T2|| : 4.7631
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 | | 0.968586 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.067209 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.086696 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.066331 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.097271 |
| 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.054936 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.060794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195733
Printed all double excitations greater than 0.041093
*******************************************************************************
--------------------------
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 0.1188363025 3.2337002847
2 0.2295648645 6.2467777283
3 0.3064726948 8.3395462476
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.451714839764064
@@ 2 2 -7.340986277765858
@@ 2 3 -7.264078447456092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5440 %
Double Excitation Contribution (+/-): 0.0086 % / 0.4474 %
||T1||/||T2|| : 14.7748
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 | | -0.651371 |
| 2 1 | 2 2 | 13 | | 0.659957 |
| 2 1 | 3 2 | 14 | | 0.249053 |
| 2 1 | 4 2 | 15 | | 0.249715 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.019283 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.023935 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.018918 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.023526 |
| 2 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | 0.014691 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.017432 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.015229 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.013615 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.015309 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.013972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199543
Printed all double excitations greater than 0.013506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8440 %
Double Excitation Contribution (+/-): 0.0080 % / 1.1479 %
||T1||/||T2|| : 9.2471
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 | | 0.744481 |
| 2 1 | 2 2 | 13 | | 0.581480 |
| 2 1 | 4 2 | 15 | | 0.252226 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038965 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044745 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.033766 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.042624 |
| 2 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.023866 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.026808 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.023379 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.026584 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.021901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1850 %
Double Excitation Contribution (+/-): 0.0085 % / 0.8065 %
||T1||/||T2|| : 11.0318
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 | | -0.319086 |
| 2 1 | 3 2 | 14 | | 0.931357 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.018796 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.018707 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.035852 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.036444 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.030390 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.031795 |
| 2 1 1 1 | 7 6 1 2 | 7 28 | (-) 601 | -0.020557 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.026148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199183
Printed all double excitations greater than 0.018055
*******************************************************************************
--------------------------
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 0.1508836007 4.1057516296
2 0.2393811546 6.5138925717
3 0.3235112916 8.8031900514
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.419667541537468
@@ 3 2 -7.331169987591173
@@ 3 3 -7.247039850657984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6083 %
Double Excitation Contribution : 4.3917 %
||T1||/||T2|| : 4.6659
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 | | 0.771321 |
| 3 1 | 2 2 | 13 | | -0.572986 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.077574 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.078595 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.068605 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.066261 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.051039 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.052154 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044311 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.051756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195559
Printed all double excitations greater than 0.041913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3652 %
Double Excitation Contribution : 4.6348 %
||T1||/||T2|| : 4.5361
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 | | 0.590517 |
| 3 1 | 2 2 | 13 | | 0.738849 |
| 3 1 | 4 2 | 15 | | 0.235357 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.067236 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.081408 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.048358 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.069536 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.061378 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.063263 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.059828 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.058611 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.051032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.195310
Printed all double excitations greater than 0.043057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7784 %
Double Excitation Contribution : 4.2216 %
||T1||/||T2|| : 4.7631
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 | | 0.968586 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.067209 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.086696 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.066331 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.097271 |
| 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.054936 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.060794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195733
Printed all double excitations greater than 0.041093
*******************************************************************************
--------------------------
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 0.1188363025 3.2337002847
2 0.2295648645 6.2467777283
3 0.3064726948 8.3395462476
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.451714839764069
@@ 3 2 -7.340986277765859
@@ 3 3 -7.264078447456093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5440 %
Double Excitation Contribution (+/-): 0.0086 % / 0.4474 %
||T1||/||T2|| : 14.7748
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 | | -0.651371 |
| 3 1 | 2 2 | 13 | | 0.659957 |
| 3 1 | 3 2 | 14 | | 0.249053 |
| 3 1 | 4 2 | 15 | | 0.249715 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.019283 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.023935 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.018918 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.023526 |
| 3 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | 0.014691 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.017432 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.015229 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.013615 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.015309 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.013972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199543
Printed all double excitations greater than 0.013506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8440 %
Double Excitation Contribution (+/-): 0.0080 % / 1.1479 %
||T1||/||T2|| : 9.2471
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 | | 0.744481 |
| 3 1 | 2 2 | 13 | | 0.581480 |
| 3 1 | 4 2 | 15 | | 0.252226 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038965 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044745 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.033766 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.042624 |
| 3 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.023866 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.026808 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.023379 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.026584 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.021901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1850 %
Double Excitation Contribution (+/-): 0.0085 % / 0.8065 %
||T1||/||T2|| : 11.0318
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 | | -0.319086 |
| 3 1 | 3 2 | 14 | | 0.931357 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.018796 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.018707 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.035852 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.036444 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.030390 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.031795 |
| 3 1 1 1 | 7 6 1 2 | 7 28 | (-) 601 | -0.020557 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.026148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199183
Printed all double excitations greater than 0.018055
*******************************************************************************
--------------------------
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.284
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3160107851 8.5990908878
2 0.6539784807 17.7956597034
3 0.7293845456 19.8475631065
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.254540357137932
@@ 4 2 -6.916572661537687
@@ 4 3 -6.841166596660425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1049 %
Double Excitation Contribution : 4.8951 %
||T1||/||T2|| : 4.4078
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 | | 0.971332 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.086927 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.091217 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.085394 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.081127 |
| 4 1 1 1 | 1 4 2 2 | 5 26 | 689 | 0.052756 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.061502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.195043
Printed all double excitations greater than 0.044250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0938 %
Double Excitation Contribution : 99.9062 %
||T1||/||T2|| : 0.0306
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 | | 0.029964 |
| 4 1 | 3 2 | 7 | | 0.006350 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.006127
Printed all double excitations greater than 0.199906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.0735 %
Double Excitation Contribution : 41.9265 %
||T1||/||T2|| : 1.1769
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 | | -0.646894 |
| 4 1 | 3 2 | 7 | | -0.392338 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.423275 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.423280 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.133826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.152412
Printed all double excitations greater than 0.129501
*******************************************************************************
--------------------------
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 0.3164255715 8.6103777997
2 0.6536632662 17.7870822797
3 0.7334958073 19.9594362279
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.254125570748407
@@ 4 2 -6.916887876068034
@@ 4 3 -6.837055334974023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1831 %
Double Excitation Contribution (+/-): 0.0081 % / 0.8088 %
||T1||/||T2|| : 11.0187
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 | | 0.990556 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.035541 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.040540 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.033662 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.039134 |
| 4 1 1 1 | 1 4 2 2 | 5 26 | (-) 689 | -0.022323 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.030411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7871 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 : 19.9594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6692 %
Double Excitation Contribution (+/-): 0.0075 % / 7.3233 %
||T1||/||T2|| : 3.5554
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 | | -0.769200 |
| 4 1 | 3 2 | 7 | | -0.573481 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.181718 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.181720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.192530
Printed all double excitations greater than 0.054151
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 : -7.5705511422379868
Iter. 1: Coupled cluster CCSD energy : -7.5792175022507600
Iter. 2: Coupled cluster CCSD energy : -7.5831904218146704
Iter. 3: Coupled cluster CCSD energy : -7.5832327489732876
Iter. 4: Coupled cluster CCSD energy : -7.5832704255380676
Iter. 5: Coupled cluster CCSD energy : -7.5832995515373760
Iter. 6: Coupled cluster CCSD energy : -7.5833081065250019
Iter. 7: Coupled cluster CCSD energy : -7.5833119046307047
Iter. 8: Coupled cluster CCSD energy : -7.5833123252883761
Iter. 9: Coupled cluster CCSD energy : -7.5833122872831700
Iter. 10: Coupled cluster CCSD energy : -7.5833121718552521
Iter. 11: Coupled cluster CCSD energy : -7.5833121057514097
Iter. 12: Coupled cluster CCSD energy : -7.5833121364393588
Iter. 13: Coupled cluster CCSD energy : -7.5833121565661168
Iter. 14: Coupled cluster CCSD energy : -7.5833121606854705
CCSD energy converged to within 0.10D-07 is -7.583312160685
Final 2-norm of the CC vector function: 3.37822665D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.5181075030
Total RSTAR energy: -7.5705511422
Total CCSD energy: -7.5833121607
+--------------------------------------------+
! 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 0.0925346174 2.5179950279
2 0.2136456475 5.8135937995
3 0.2252154333 6.1284236843
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.490777543245388
@@ 1 2 -7.369666513162792
@@ 1 3 -7.358096727429332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3305 %
Double Excitation Contribution : 8.6695 %
||T1||/||T2|| : 3.2457
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 | | 0.833623 |
| 1 1 | 2 2 | 24 | | -0.232793 |
| 1 1 | 3 2 | 25 | | -0.366308 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.105271 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.134904 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.111228 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.111074 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.096038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.191134
Printed all double excitations greater than 0.058888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9112 %
Double Excitation Contribution : 10.0888 %
||T1||/||T2|| : 2.9853
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 | | 0.877133 |
| 1 1 | 3 2 | 25 | | -0.280488 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.102140 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.130086 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.101788 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.168153 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.104082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.189643
Printed all double excitations greater than 0.063526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9211 %
Double Excitation Contribution : 9.0789 %
||T1||/||T2|| : 3.1646
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 | | 0.429460 |
| 1 1 | 3 2 | 25 | | 0.800573 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.070820 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.100528 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.079822 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.106336 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.094054 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.110920 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.094956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.190705
Printed all double excitations greater than 0.060263
--------------------------
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 0.0765618147 2.0833529544
2 0.1921902691 5.2297632532
3 0.2243017941 6.1035622969
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.506750346029496
@@ 1 2 -7.391121891610368
@@ 1 3 -7.359010366635243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9375 %
Double Excitation Contribution (+/-): 0.0139 % / 1.0485 %
||T1||/||T2|| : 9.6499
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 | | 0.824316 |
| 1 1 | 2 2 | 24 | | -0.342320 |
| 1 1 | 3 2 | 25 | | -0.325022 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.031991 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.036825 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.042789 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.025026 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.041489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9191 %
Double Excitation Contribution (+/-): 0.0058 % / 2.0751 %
||T1||/||T2|| : 6.8597
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 | | 0.259342 |
| 1 1 | 2 2 | 24 | | 0.785389 |
| 1 1 | 3 2 | 25 | | -0.367254 |
| 1 1 | 6 2 | 28 | | 0.343903 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.074677 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.043523 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.030026 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.038252 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.040896 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.043957 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.031896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4541 %
Double Excitation Contribution (+/-): 0.0092 % / 2.5367 %
||T1||/||T2|| : 6.1869
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 | | 0.460474 |
| 1 1 | 3 2 | 25 | | 0.820857 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.049785 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.056231 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.035871 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.048965 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.035271 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.055843 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.048541 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.058326 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.047708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.197438
Printed all double excitations greater than 0.031912
*******************************************************************************
--------------------------
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 0.1427883493 3.8854686341
2 0.2343591756 6.3772375699
3 0.3139332693 8.5425588084
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.440523811365000
@@ 2 2 -7.348952985103981
@@ 2 3 -7.269378891340024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2211 %
Double Excitation Contribution : 10.7789 %
||T1||/||T2|| : 2.8770
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 | | 0.737448 |
| 2 1 | 2 2 | 13 | | -0.561388 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.112874 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.110193 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.096142 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.113667 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.093952 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.091993 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.082678 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.078559 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076120 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.188914
Printed all double excitations greater than 0.065662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0613 %
Double Excitation Contribution : 9.9387 %
||T1||/||T2|| : 3.0103
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 | | 0.586449 |
| 2 1 | 2 2 | 13 | | 0.708668 |
| 2 1 | 4 2 | 15 | | 0.225289 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.083048 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.092816 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.069350 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.104773 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074986 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.102184 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.094444 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.090108 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.098339 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.088116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.189801
Printed all double excitations greater than 0.063051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0568 %
Double Excitation Contribution : 10.9432 %
||T1||/||T2|| : 2.8527
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 | | 0.929039 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.128663 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.142145 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.111779 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.165212 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.119146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.188740
Printed all double excitations greater than 0.066161
*******************************************************************************
--------------------------
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 0.1171605960 3.1881019925
2 0.2252894491 6.1304377570
3 0.3000063844 8.1635889914
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.466151564668666
@@ 2 2 -7.358022711618897
@@ 2 3 -7.283305776282449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4338 %
Double Excitation Contribution (+/-): 0.0095 % / 1.5566 %
||T1||/||T2|| : 7.9278
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 | | -0.660223 |
| 2 1 | 2 2 | 13 | | 0.651127 |
| 2 1 | 3 2 | 14 | | 0.241132 |
| 2 1 | 4 2 | 15 | | 0.237548 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038956 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.041238 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033932 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044225 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.035213 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031864 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.034031 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028091 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.034493 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.025029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4576 %
Double Excitation Contribution (+/-): 0.0073 % / 2.5351 %
||T1||/||T2|| : 6.1914
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 | | 0.720944 |
| 2 1 | 2 2 | 13 | | 0.597965 |
| 2 1 | 4 2 | 15 | | 0.257248 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.055699 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.057059 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.047983 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.065118 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050717 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.035756 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037913 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.037472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197441
Printed all double excitations greater than 0.031890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5556 %
Double Excitation Contribution (+/-): 0.0077 % / 2.4367 %
||T1||/||T2|| : 6.3175
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 | | -0.297281 |
| 2 1 | 3 2 | 14 | | 0.930007 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.068352 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.062947 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.051875 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.063666 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197541
Printed all double excitations greater than 0.031269
*******************************************************************************
--------------------------
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 0.1427883493 3.8854686341
2 0.2343591756 6.3772375699
3 0.3139332693 8.5425588084
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.440523811365000
@@ 3 2 -7.348952985103980
@@ 3 3 -7.269378891340028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2211 %
Double Excitation Contribution : 10.7789 %
||T1||/||T2|| : 2.8770
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 | | 0.737448 |
| 3 1 | 2 2 | 13 | | -0.561388 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.112874 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.110193 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.096142 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.113667 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.093952 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.091993 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.082678 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.078559 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076120 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.188914
Printed all double excitations greater than 0.065662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0613 %
Double Excitation Contribution : 9.9387 %
||T1||/||T2|| : 3.0103
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 | | 0.586449 |
| 3 1 | 2 2 | 13 | | 0.708668 |
| 3 1 | 4 2 | 15 | | 0.225289 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.083048 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.092816 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.069350 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.104773 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074986 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.102184 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.094444 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.090108 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.098339 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.088116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.189801
Printed all double excitations greater than 0.063051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0568 %
Double Excitation Contribution : 10.9432 %
||T1||/||T2|| : 2.8527
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 | | 0.929039 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.128663 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.142145 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.111779 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.165212 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.119146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.188740
Printed all double excitations greater than 0.066161
*******************************************************************************
--------------------------
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 0.1171605960 3.1881019925
2 0.2252894491 6.1304377570
3 0.3000063844 8.1635889914
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.466151564668666
@@ 3 2 -7.358022711618896
@@ 3 3 -7.283305776282449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4338 %
Double Excitation Contribution (+/-): 0.0095 % / 1.5566 %
||T1||/||T2|| : 7.9278
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 | | -0.660223 |
| 3 1 | 2 2 | 13 | | 0.651127 |
| 3 1 | 3 2 | 14 | | 0.241132 |
| 3 1 | 4 2 | 15 | | 0.237548 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038956 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.041238 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033932 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044225 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.035213 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031864 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.034031 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028091 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.034493 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.025029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4576 %
Double Excitation Contribution (+/-): 0.0073 % / 2.5351 %
||T1||/||T2|| : 6.1914
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 | | 0.720944 |
| 3 1 | 2 2 | 13 | | 0.597965 |
| 3 1 | 4 2 | 15 | | 0.257248 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.055699 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.057059 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.047983 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.065118 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.050717 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.035756 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037913 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.037472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197441
Printed all double excitations greater than 0.031890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5556 %
Double Excitation Contribution (+/-): 0.0077 % / 2.4367 %
||T1||/||T2|| : 6.3175
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 | | -0.297281 |
| 3 1 | 3 2 | 14 | | 0.930007 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.068352 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.062947 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.051875 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.063666 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197541
Printed all double excitations greater than 0.031269
*******************************************************************************
--------------------------
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 0.3071551563 8.3581169704
2 0.4566294092 12.4255182943
3 0.5936673782 16.1545111200
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.276157004376024
@@ 4 2 -7.126682751523739
@@ 4 3 -6.989644782527518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2688 %
Double Excitation Contribution : 11.7312 %
||T1||/||T2|| : 2.7430
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 | | 0.934692 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.069245 |
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.128421 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.132205 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.112032 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.141568 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.113076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.187903
Printed all double excitations greater than 0.068502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6566 %
Double Excitation Contribution : 97.3434 %
||T1||/||T2|| : 0.1652
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 | | 0.108945 |
| 4 1 | 2 2 | 6 | | 0.064511 |
| 4 1 | 3 2 | 7 | | 0.102208 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.278964 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.362644 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | -0.199765 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.362644 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.424492 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.211625 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.211625 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | -0.199765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8467
Printed all single excitations greater than 0.032598
Printed all double excitations greater than 0.197325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0484 %
Double Excitation Contribution : 97.9516 %
||T1||/||T2|| : 0.1446
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 | | 0.031073 |
| 4 1 | 2 2 | 6 | | 0.089118 |
| 4 1 | 3 2 | 7 | | 0.107378 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.464880 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.239995 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.239986 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.468189 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.259101 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.259101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8398
Printed all single excitations greater than 0.028625
Printed all double excitations greater than 0.197941
*******************************************************************************
--------------------------
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 0.3082565786 8.3880881951
2 0.4443774654 12.0921259444
3 0.5759954417 15.6736332672
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.275055582100299
@@ 4 2 -7.138934695317309
@@ 4 3 -7.007316718989070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4258 %
Double Excitation Contribution (+/-): 0.0073 % / 2.5669 %
||T1||/||T2|| : 6.1520
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 | | 0.981955 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.067833 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.069345 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.058162 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.074381 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197409
Printed all double excitations greater than 0.032089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0921 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 | -0.277536 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.367294 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.203261 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.367294 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.446402 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.227816 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.213835 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.227816 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.203261 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.213835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9077
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 : 15.6736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4266 %
Double Excitation Contribution (+/-): 0.0106 % / 99.5628 %
||T1||/||T2|| : 0.0655
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 | | -0.021038 |
| 4 1 | 2 2 | 6 | | 0.053260 |
| 4 1 | 3 2 | 7 | | 0.031280 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.506117 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.225386 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.376765 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.506117 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.225386 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.376765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.013063
Printed all double excitations greater than 0.199573
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 : -7.5833121606854705
Iter. 1: Coupled cluster CC3 energy : -7.5835870236426048
Iter. 2: Coupled cluster CC3 energy : -7.5836484422903947
Iter. 3: Coupled cluster CC3 energy : -7.5836743578423578
Iter. 4: Coupled cluster CC3 energy : -7.5836772941091475
Iter. 5: Coupled cluster CC3 energy : -7.5836761968890363
Iter. 6: Coupled cluster CC3 energy : -7.5836758770624835
Iter. 7: Coupled cluster CC3 energy : -7.5836762879065969
Iter. 8: Coupled cluster CC3 energy : -7.5836763943073393
Iter. 9: Coupled cluster CC3 energy : -7.5836763962507714
CC3 energy converged to within 0.10D-07 is -7.583676396251
Final 2-norm of the CC vector function: 1.10160003D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.5181075030
Total RSTAR energy: -7.5833121607
Total CC3 energy: -7.5836763963
+--------------------------------------------+
! 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= 0.225215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0916899703 2.4950110107
2 0.2128029598 5.7906630993
3 0.2246040501 6.1117871018
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.491986425926281
@@ 1 2 -7.370873436483019
@@ 1 3 -7.359072346173938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8759 %
Double Excitation Contribution : 9.1241 %
||T1||/||T2|| : 3.1559
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 | | 0.831569 |
| 1 1 | 2 2 | 24 | | -0.233449 |
| 1 1 | 3 2 | 25 | | -0.364399 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.108969 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.139258 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.114213 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.113896 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.097649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.190658
Printed all double excitations greater than 0.060412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5193 %
Double Excitation Contribution : 10.4807 %
||T1||/||T2|| : 2.9226
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 | | 0.873666 |
| 1 1 | 3 2 | 25 | | -0.285021 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.105825 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.132991 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.103675 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.171377 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.105275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.189229
Printed all double excitations greater than 0.064748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5773 %
Double Excitation Contribution : 9.4227 %
||T1||/||T2|| : 3.1004
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 | | 0.428179 |
| 1 1 | 3 2 | 25 | | 0.799224 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.072887 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.103130 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.081235 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.109071 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.096110 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.112904 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.096199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.190344
Printed all double excitations greater than 0.061393
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= 0.224604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091690 2.495013
2 0.212803 5.790665
3 0.224604 6.111789
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 -7.359072282401845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8759 %
Double Excitation Contribution : 9.1241 %
||T1||/||T2|| : 3.1559
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 | | 0.831569 |
| 1 1 | 2 2 | 24 | | -0.233449 |
| 1 1 | 3 2 | 25 | | -0.364399 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.108969 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.139258 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.114213 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.113896 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.097649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.190658
Printed all double excitations greater than 0.060412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5193 %
Double Excitation Contribution : 10.4807 %
||T1||/||T2|| : 2.9226
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 | | 0.873666 |
| 1 1 | 3 2 | 25 | | -0.285020 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.105825 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.132991 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.103675 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.171377 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.105275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.189229
Printed all double excitations greater than 0.064748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5773 %
Double Excitation Contribution : 9.4227 %
||T1||/||T2|| : 3.1004
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 | | 0.428179 |
| 1 1 | 3 2 | 25 | | 0.799224 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.072887 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.103130 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.081235 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.109071 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.096110 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.112905 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.096199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.190344
Printed all double excitations greater than 0.061393
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= 0.212803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091692 2.495058
2 0.212804 5.790705
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 -7.370871901956646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8759 %
Double Excitation Contribution : 9.1241 %
||T1||/||T2|| : 3.1560
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 | | 0.831570 |
| 1 1 | 2 2 | 24 | | -0.233445 |
| 1 1 | 3 2 | 25 | | -0.364400 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.108969 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.139257 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.114213 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.113896 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.097649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.190658
Printed all double excitations greater than 0.060412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5193 %
Double Excitation Contribution : 10.4807 %
||T1||/||T2|| : 2.9226
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 | | 0.873667 |
| 1 1 | 3 2 | 25 | | -0.285019 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.105826 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.132991 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.103675 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.171377 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.105275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.189229
Printed all double excitations greater than 0.064748
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.091692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091711 2.495595
Converged root to diff. -0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.491964973616754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8841 %
Double Excitation Contribution : 9.1159 %
||T1||/||T2|| : 3.1575
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 | | 0.831611 |
| 1 1 | 2 2 | 24 | | -0.233448 |
| 1 1 | 3 2 | 25 | | -0.364417 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.108897 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.139177 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.114156 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.113854 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.097630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.190666
Printed all double excitations greater than 0.060385
--------------------------
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= 0.224302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0764656990 2.0807375151
2 0.1916910799 5.2161796260
3 0.2236523346 6.0858896057
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.507210697225087
@@ 1 2 -7.391985316306751
@@ 1 3 -7.360024061670229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8938 %
Double Excitation Contribution (+/-): 0.0145 % / 1.0916 %
||T1||/||T2|| : 9.4552
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 | | 0.824634 |
| 1 1 | 2 2 | 24 | | -0.341104 |
| 1 1 | 3 2 | 25 | | -0.325672 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.032946 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.037673 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.043670 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.025649 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.042045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.198891
Printed all double excitations greater than 0.021035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8228 %
Double Excitation Contribution (+/-): 0.0060 % / 2.1712 %
||T1||/||T2|| : 6.7030
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 | | 0.256729 |
| 1 1 | 2 2 | 24 | | 0.786526 |
| 1 1 | 3 2 | 25 | | -0.365913 |
| 1 1 | 6 2 | 28 | | 0.343682 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.077088 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.044651 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.031360 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.039146 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.041683 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.044584 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.032789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197811
Printed all double excitations greater than 0.029511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3337 %
Double Excitation Contribution (+/-): 0.0097 % / 2.6566 %
||T1||/||T2|| : 6.0419
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 | | 0.459987 |
| 1 1 | 3 2 | 25 | | 0.820279 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.051090 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.058645 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.036612 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.050066 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.035839 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.057419 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.049687 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.059594 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.048380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.197316
Printed all double excitations greater than 0.032658
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= 0.223652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.076466 2.080737
2 0.191691 5.216180
3 0.223652 6.085890
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 -7.360024051105849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8938 %
Double Excitation Contribution (+/-): 0.0145 % / 1.0916 %
||T1||/||T2|| : 9.4552
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 | | 0.824634 |
| 1 1 | 2 2 | 24 | | -0.341104 |
| 1 1 | 3 2 | 25 | | -0.325672 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.032946 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.037673 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.043670 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.025649 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.042045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.198891
Printed all double excitations greater than 0.021035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8228 %
Double Excitation Contribution (+/-): 0.0060 % / 2.1712 %
||T1||/||T2|| : 6.7030
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 | | 0.256729 |
| 1 1 | 2 2 | 24 | | 0.786526 |
| 1 1 | 3 2 | 25 | | -0.365913 |
| 1 1 | 6 2 | 28 | | 0.343682 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.077088 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.044651 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.031360 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.039146 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.041683 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.044584 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.032789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197811
Printed all double excitations greater than 0.029511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3337 %
Double Excitation Contribution (+/-): 0.0097 % / 2.6566 %
||T1||/||T2|| : 6.0419
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 | | 0.459987 |
| 1 1 | 3 2 | 25 | | 0.820279 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.051090 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.058645 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.036612 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.050066 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.035839 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.057419 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.049687 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.059594 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.048380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.197316
Printed all double excitations greater than 0.032658
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= 0.191691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.076465 2.080716
2 0.191692 5.216201
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 -7.391984542699259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8938 %
Double Excitation Contribution (+/-): 0.0145 % / 1.0916 %
||T1||/||T2|| : 9.4552
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 | | 0.824634 |
| 1 1 | 2 2 | 24 | | -0.341105 |
| 1 1 | 3 2 | 25 | | -0.325672 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.032946 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.037673 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.043670 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.025649 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.042045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.198891
Printed all double excitations greater than 0.021035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8228 %
Double Excitation Contribution (+/-): 0.0060 % / 2.1712 %
||T1||/||T2|| : 6.7030
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 | | 0.256728 |
| 1 1 | 2 2 | 24 | | 0.786526 |
| 1 1 | 3 2 | 25 | | -0.365912 |
| 1 1 | 6 2 | 28 | | 0.343682 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.077088 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.044651 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.031360 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.039146 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.041683 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.044584 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.032789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197811
Printed all double excitations greater than 0.029511
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.076465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.076462 2.080645
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.507214094346036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8938 %
Double Excitation Contribution (+/-): 0.0145 % / 1.0916 %
||T1||/||T2|| : 9.4552
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 | | 0.824634 |
| 1 1 | 2 2 | 24 | | -0.341105 |
| 1 1 | 3 2 | 25 | | -0.325672 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.032946 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.037673 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.043670 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.025649 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.042045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.198891
Printed all double excitations greater than 0.021035
*******************************************************************************
--------------------------
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= 0.313933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1419248585 3.8619718532
2 0.2336401161 6.3576709657
3 0.3131741023 8.5219008211
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.441751537764982
@@ 2 2 -7.350036280164186
@@ 2 3 -7.270502293994745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7492 %
Double Excitation Contribution : 11.2508 %
||T1||/||T2|| : 2.8086
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 | | 0.735088 |
| 2 1 | 2 2 | 13 | | -0.560250 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.116575 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.112898 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.097897 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.115793 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.094967 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.095398 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.085129 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080130 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077876 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.188414
Printed all double excitations greater than 0.067084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6411 %
Double Excitation Contribution : 10.3589 %
||T1||/||T2|| : 2.9417
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 | | 0.585843 |
| 2 1 | 2 2 | 13 | | 0.706376 |
| 2 1 | 4 2 | 15 | | 0.224667 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.085408 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.094868 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.070731 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.106737 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.076004 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.106069 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.097015 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.091920 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.100243 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.089079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.189358
Printed all double excitations greater than 0.064370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6165 %
Double Excitation Contribution : 11.3835 %
||T1||/||T2|| : 2.7901
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 | | 0.926416 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.133476 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.145857 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.114009 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.168294 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.188273
Printed all double excitations greater than 0.067479
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= 0.313174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141925 3.861975
2 0.233640 6.357674
3 0.313174 8.521904
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 -7.270502190065962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7492 %
Double Excitation Contribution : 11.2508 %
||T1||/||T2|| : 2.8086
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 | | 0.735089 |
| 2 1 | 2 2 | 13 | | -0.560250 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.116575 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.112898 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.097897 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.115793 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.094967 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.095398 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.085129 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080130 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077876 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.188414
Printed all double excitations greater than 0.067084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6411 %
Double Excitation Contribution : 10.3589 %
||T1||/||T2|| : 2.9417
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 | | 0.585842 |
| 2 1 | 2 2 | 13 | | 0.706376 |
| 2 1 | 4 2 | 15 | | 0.224667 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.085408 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.094868 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.070731 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.106737 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.076004 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.106069 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.097015 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.091920 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.100243 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.089079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.189358
Printed all double excitations greater than 0.064370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6165 %
Double Excitation Contribution : 11.3835 %
||T1||/||T2|| : 2.7901
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 | | 0.926416 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.133476 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.145857 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.114009 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.168294 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.188273
Printed all double excitations greater than 0.067479
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= 0.233640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141938 3.862326
2 0.233651 6.357967
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.350025410533873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7492 %
Double Excitation Contribution : 11.2508 %
||T1||/||T2|| : 2.8086
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 | | 0.735095 |
| 2 1 | 2 2 | 13 | | -0.560242 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.116576 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.112899 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.097898 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.115794 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.094968 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.095396 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.085128 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080129 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077875 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.188414
Printed all double excitations greater than 0.067084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6412 %
Double Excitation Contribution : 10.3588 %
||T1||/||T2|| : 2.9417
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 | | 0.585834 |
| 2 1 | 2 2 | 13 | | 0.706383 |
| 2 1 | 4 2 | 15 | | 0.224668 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.085406 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.094867 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.070729 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.106736 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.076002 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.106070 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.097016 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.091921 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.100244 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.089080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.189358
Printed all double excitations greater than 0.064370
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141952 3.862719
Converged root to diff. -0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.441724072518054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7598 %
Double Excitation Contribution : 11.2402 %
||T1||/||T2|| : 2.8101
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 | | 0.735147 |
| 2 1 | 2 2 | 13 | | -0.560270 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.116482 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.112826 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.097845 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.115750 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.094954 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.095322 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.085078 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080087 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077852 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.188425
Printed all double excitations greater than 0.067053
*******************************************************************************
--------------------------
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= 0.300006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1168062154 3.1784588049
2 0.2246580412 6.1132562760
3 0.2994198387 8.1476282696
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.466870180866690
@@ 2 2 -7.359018355011916
@@ 2 3 -7.284256557598939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3539 %
Double Excitation Contribution (+/-): 0.0099 % / 1.6361 %
||T1||/||T2|| : 7.7299
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 | | -0.660620 |
| 2 1 | 2 2 | 13 | | 0.650452 |
| 2 1 | 3 2 | 14 | | 0.240762 |
| 2 1 | 4 2 | 15 | | 0.237056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.040512 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.042493 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034799 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045252 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.035787 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033284 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.035166 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028857 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035324 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198347
Printed all double excitations greater than 0.025660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3474 %
Double Excitation Contribution (+/-): 0.0076 % / 2.6450 %
||T1||/||T2|| : 6.0579
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 | | 0.719231 |
| 2 1 | 2 2 | 13 | | 0.599073 |
| 2 1 | 4 2 | 15 | | 0.257452 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.057608 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.058484 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.048956 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.066395 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.051357 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.036977 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038935 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197330
Printed all double excitations greater than 0.032574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4377 %
Double Excitation Contribution (+/-): 0.0081 % / 2.5542 %
||T1||/||T2|| : 6.1666
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 | | -0.296303 |
| 2 1 | 3 2 | 14 | | 0.929682 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.070979 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.064725 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.053033 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.065098 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197421
Printed all double excitations greater than 0.032015
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= 0.299420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116806 3.178459
2 0.224658 6.113257
3 0.299420 8.147629
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 -7.284256548055319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3539 %
Double Excitation Contribution (+/-): 0.0099 % / 1.6361 %
||T1||/||T2|| : 7.7299
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 | | -0.660620 |
| 2 1 | 2 2 | 13 | | 0.650452 |
| 2 1 | 3 2 | 14 | | 0.240762 |
| 2 1 | 4 2 | 15 | | 0.237056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.040512 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.042493 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034799 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045252 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.035787 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033284 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.035166 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028857 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035324 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198347
Printed all double excitations greater than 0.025660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3474 %
Double Excitation Contribution (+/-): 0.0076 % / 2.6450 %
||T1||/||T2|| : 6.0579
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 | | 0.719231 |
| 2 1 | 2 2 | 13 | | 0.599073 |
| 2 1 | 4 2 | 15 | | 0.257452 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.057608 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.058484 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.048956 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.066395 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.051357 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.036977 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038935 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197330
Printed all double excitations greater than 0.032574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4377 %
Double Excitation Contribution (+/-): 0.0081 % / 2.5542 %
||T1||/||T2|| : 6.1666
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 | | -0.296303 |
| 2 1 | 3 2 | 14 | | 0.929682 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.070979 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.064725 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.053033 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.065098 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197421
Printed all double excitations greater than 0.032015
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= 0.224658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116807 3.178492
2 0.224660 6.113302
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.359016663042677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3539 %
Double Excitation Contribution (+/-): 0.0099 % / 1.6361 %
||T1||/||T2|| : 7.7298
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 | | -0.660620 |
| 2 1 | 2 2 | 13 | | 0.650452 |
| 2 1 | 3 2 | 14 | | 0.240762 |
| 2 1 | 4 2 | 15 | | 0.237056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.040512 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.042493 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034799 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045252 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.035787 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033284 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.035166 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028857 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035324 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198347
Printed all double excitations greater than 0.025660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3474 %
Double Excitation Contribution (+/-): 0.0076 % / 2.6450 %
||T1||/||T2|| : 6.0579
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 | | 0.719232 |
| 2 1 | 2 2 | 13 | | 0.599072 |
| 2 1 | 4 2 | 15 | | 0.257452 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.057608 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.058484 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.048957 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.066395 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.051357 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.036977 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038935 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197330
Printed all double excitations greater than 0.032574
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116809 3.178540
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.466867214189193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3539 %
Double Excitation Contribution (+/-): 0.0099 % / 1.6361 %
||T1||/||T2|| : 7.7298
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 | | -0.660620 |
| 2 1 | 2 2 | 13 | | 0.650452 |
| 2 1 | 3 2 | 14 | | 0.240762 |
| 2 1 | 4 2 | 15 | | 0.237056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.040512 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.042493 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034799 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045252 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.035787 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033284 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.035166 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028857 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035324 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198347
Printed all double excitations greater than 0.025660
*******************************************************************************
--------------------------
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= 0.313933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1419248585 3.8619718532
2 0.2336401161 6.3576709657
3 0.3131741023 8.5219008211
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.441751537764982
@@ 3 2 -7.350036280164182
@@ 3 3 -7.270502293994748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7492 %
Double Excitation Contribution : 11.2508 %
||T1||/||T2|| : 2.8086
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 | | 0.735088 |
| 3 1 | 2 2 | 13 | | -0.560250 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.116575 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.112898 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.097897 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.115793 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.094967 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.095398 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.085129 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080130 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077876 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.188414
Printed all double excitations greater than 0.067084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6411 %
Double Excitation Contribution : 10.3589 %
||T1||/||T2|| : 2.9417
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 | | 0.585843 |
| 3 1 | 2 2 | 13 | | 0.706376 |
| 3 1 | 4 2 | 15 | | 0.224667 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.085408 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.094868 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.070731 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.106737 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.076004 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.106069 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.097015 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.091920 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.100243 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.089079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.189358
Printed all double excitations greater than 0.064370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6165 %
Double Excitation Contribution : 11.3835 %
||T1||/||T2|| : 2.7901
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 | | 0.926416 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.133476 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.145857 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.114009 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.168294 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.188273
Printed all double excitations greater than 0.067479
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= 0.313174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141925 3.861975
2 0.233640 6.357674
3 0.313174 8.521904
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 -7.270502190065963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7492 %
Double Excitation Contribution : 11.2508 %
||T1||/||T2|| : 2.8086
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 | | 0.735089 |
| 3 1 | 2 2 | 13 | | -0.560250 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.116575 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.112898 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.097897 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.115793 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.094967 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.095398 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.085129 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080130 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077876 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.188414
Printed all double excitations greater than 0.067084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6411 %
Double Excitation Contribution : 10.3589 %
||T1||/||T2|| : 2.9417
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 | | 0.585842 |
| 3 1 | 2 2 | 13 | | 0.706376 |
| 3 1 | 4 2 | 15 | | 0.224667 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.085408 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.094868 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.070731 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.106737 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.076004 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.106069 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.097015 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.091920 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.100243 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.089079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.189358
Printed all double excitations greater than 0.064370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6165 %
Double Excitation Contribution : 11.3835 %
||T1||/||T2|| : 2.7901
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 | | 0.926416 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.133476 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.145857 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.114009 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.168294 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.188273
Printed all double excitations greater than 0.067479
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= 0.233640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141938 3.862326
2 0.233651 6.357967
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.350025410533870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7492 %
Double Excitation Contribution : 11.2508 %
||T1||/||T2|| : 2.8086
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 | | 0.735095 |
| 3 1 | 2 2 | 13 | | -0.560242 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.116576 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.112899 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.097898 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.115794 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.094968 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.095396 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.085128 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080129 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077875 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.188414
Printed all double excitations greater than 0.067084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6412 %
Double Excitation Contribution : 10.3588 %
||T1||/||T2|| : 2.9417
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 | | 0.585834 |
| 3 1 | 2 2 | 13 | | 0.706383 |
| 3 1 | 4 2 | 15 | | 0.224668 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.085406 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.094867 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.070729 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.106736 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.076002 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.106070 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.097016 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.091921 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.100244 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.089080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.189358
Printed all double excitations greater than 0.064370
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141952 3.862719
Converged root to diff. -0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.441724072518054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7598 %
Double Excitation Contribution : 11.2402 %
||T1||/||T2|| : 2.8101
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 | | 0.735147 |
| 3 1 | 2 2 | 13 | | -0.560270 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.116482 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.112826 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.097845 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.115750 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.094954 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.095322 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.085078 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.080087 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.077852 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.188425
Printed all double excitations greater than 0.067053
*******************************************************************************
--------------------------
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= 0.300006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1168062154 3.1784588049
2 0.2246580412 6.1132562760
3 0.2994198387 8.1476282696
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.466870180866691
@@ 3 2 -7.359018355011913
@@ 3 3 -7.284256557598940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3539 %
Double Excitation Contribution (+/-): 0.0099 % / 1.6361 %
||T1||/||T2|| : 7.7299
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 | | -0.660620 |
| 3 1 | 2 2 | 13 | | 0.650452 |
| 3 1 | 3 2 | 14 | | 0.240762 |
| 3 1 | 4 2 | 15 | | 0.237056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.040512 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.042493 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034799 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045252 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.035787 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033284 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.035166 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028857 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035324 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198347
Printed all double excitations greater than 0.025660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3474 %
Double Excitation Contribution (+/-): 0.0076 % / 2.6450 %
||T1||/||T2|| : 6.0579
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 | | 0.719231 |
| 3 1 | 2 2 | 13 | | 0.599073 |
| 3 1 | 4 2 | 15 | | 0.257452 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.057608 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.058484 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.048956 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.066395 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.051357 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.036977 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038935 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197330
Printed all double excitations greater than 0.032574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4377 %
Double Excitation Contribution (+/-): 0.0081 % / 2.5542 %
||T1||/||T2|| : 6.1666
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 | | -0.296303 |
| 3 1 | 3 2 | 14 | | 0.929682 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.070979 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.064725 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.053033 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.065098 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197421
Printed all double excitations greater than 0.032015
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= 0.299420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116806 3.178459
2 0.224658 6.113257
3 0.299420 8.147629
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 -7.284256548055321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3539 %
Double Excitation Contribution (+/-): 0.0099 % / 1.6361 %
||T1||/||T2|| : 7.7299
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 | | -0.660620 |
| 3 1 | 2 2 | 13 | | 0.650452 |
| 3 1 | 3 2 | 14 | | 0.240762 |
| 3 1 | 4 2 | 15 | | 0.237056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.040512 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.042493 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034799 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045252 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.035787 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033284 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.035166 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028857 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035324 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198347
Printed all double excitations greater than 0.025660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3474 %
Double Excitation Contribution (+/-): 0.0076 % / 2.6450 %
||T1||/||T2|| : 6.0579
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 | | 0.719231 |
| 3 1 | 2 2 | 13 | | 0.599073 |
| 3 1 | 4 2 | 15 | | 0.257452 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.057608 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.058484 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.048956 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.066395 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.051357 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.036977 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038935 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197330
Printed all double excitations greater than 0.032574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4377 %
Double Excitation Contribution (+/-): 0.0081 % / 2.5542 %
||T1||/||T2|| : 6.1666
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 | | -0.296303 |
| 3 1 | 3 2 | 14 | | 0.929682 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.070979 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.064725 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.053033 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.065098 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197421
Printed all double excitations greater than 0.032015
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= 0.224658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116807 3.178492
2 0.224660 6.113302
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.359016663042674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3539 %
Double Excitation Contribution (+/-): 0.0099 % / 1.6361 %
||T1||/||T2|| : 7.7298
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 | | -0.660620 |
| 3 1 | 2 2 | 13 | | 0.650452 |
| 3 1 | 3 2 | 14 | | 0.240762 |
| 3 1 | 4 2 | 15 | | 0.237056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.040512 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.042493 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034799 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045252 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.035787 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033284 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.035166 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028857 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035324 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198347
Printed all double excitations greater than 0.025660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3474 %
Double Excitation Contribution (+/-): 0.0076 % / 2.6450 %
||T1||/||T2|| : 6.0579
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 | | 0.719232 |
| 3 1 | 2 2 | 13 | | 0.599072 |
| 3 1 | 4 2 | 15 | | 0.257452 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.057608 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.058484 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.048957 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.066395 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.051357 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.036977 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038935 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197330
Printed all double excitations greater than 0.032574
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116809 3.178540
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.466867214189192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3539 %
Double Excitation Contribution (+/-): 0.0099 % / 1.6361 %
||T1||/||T2|| : 7.7298
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 | | -0.660620 |
| 3 1 | 2 2 | 13 | | 0.650452 |
| 3 1 | 3 2 | 14 | | 0.240762 |
| 3 1 | 4 2 | 15 | | 0.237056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.040512 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.042493 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034799 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045252 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.035787 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033284 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.035166 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028857 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035324 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198347
Printed all double excitations greater than 0.025660
*******************************************************************************
--------------------------
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= 0.593667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3062710265 8.3340585739
2 0.4450948955 12.1116482122
3 0.5821661618 15.8415471019
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.277405369770204
@@ 4 2 -7.138581500718845
@@ 4 3 -7.001510234483740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7024 %
Double Excitation Contribution : 12.2976 %
||T1||/||T2|| : 2.6705
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 | | 0.931605 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.073265 |
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.131831 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.134918 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.113457 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.143781 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.113920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.187299
Printed all double excitations greater than 0.070136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5935 %
Double Excitation Contribution : 97.4065 %
||T1||/||T2|| : 0.1632
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 | | 0.113605 |
| 4 1 | 2 2 | 6 | | 0.060773 |
| 4 1 | 3 2 | 7 | | 0.096180 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.280568 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.364441 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | -0.200804 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.364441 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.425932 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.208423 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.208423 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | -0.200804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8480
Printed all single excitations greater than 0.032209
Printed all double excitations greater than 0.197389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7445 %
Double Excitation Contribution : 98.2555 %
||T1||/||T2|| : 0.1332
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 | | 0.029740 |
| 4 1 | 2 2 | 6 | | 0.081811 |
| 4 1 | 3 2 | 7 | | 0.099113 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.465730 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.238848 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.238836 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.474428 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.261196 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.261196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8426
Printed all single excitations greater than 0.026416
Printed all double excitations greater than 0.198248
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= 0.582166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306273 8.334114
2 0.445123 12.112410
3 0.582195 15.842320
Converged root to diff. -0.000028 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.001481834128782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7028 %
Double Excitation Contribution : 12.2972 %
||T1||/||T2|| : 2.6706
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 | | 0.931607 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.073256 |
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.131834 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.134920 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.113459 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.143783 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.113922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.187300
Printed all double excitations greater than 0.070135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5932 %
Double Excitation Contribution : 97.4068 %
||T1||/||T2|| : 0.1632
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 | | 0.113589 |
| 4 1 | 2 2 | 6 | | 0.060776 |
| 4 1 | 3 2 | 7 | | 0.096183 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.280562 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.364439 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | -0.200801 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.364439 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.425941 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.208427 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.208426 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | -0.200801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8480
Printed all single excitations greater than 0.032207
Printed all double excitations greater than 0.197390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7444 %
Double Excitation Contribution : 98.2556 %
||T1||/||T2|| : 0.1332
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 | | 0.029739 |
| 4 1 | 2 2 | 6 | | 0.081810 |
| 4 1 | 3 2 | 7 | | 0.099112 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.465734 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.238854 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.238841 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.474422 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.261193 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.261194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8426
Printed all single excitations greater than 0.026416
Printed all double excitations greater than 0.198248
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= 0.445123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306297 8.334760
2 0.445445 12.121178
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= 0.445445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306297 8.334758
2 0.445444 12.121158
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 -7.138232017030754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7155 %
Double Excitation Contribution : 12.2845 %
||T1||/||T2|| : 2.6721
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 | | 0.931678 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.073129 |
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.131777 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.134871 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.113435 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.143757 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.113924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.187313
Printed all double excitations greater than 0.070098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5934 %
Double Excitation Contribution : 97.4066 %
||T1||/||T2|| : 0.1632
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 | | 0.113425 |
| 4 1 | 2 2 | 6 | | 0.060871 |
| 4 1 | 3 2 | 7 | | 0.096323 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.280494 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.364376 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | -0.200793 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.364376 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.425897 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.208506 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.208506 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | -0.200794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8480
Printed all single excitations greater than 0.032208
Printed all double excitations greater than 0.197390
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.306297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306320 8.335379
Converged root to diff. -0.000023 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.277356838191102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7280 %
Double Excitation Contribution : 12.2720 %
||T1||/||T2|| : 2.6737
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 | | 0.931744 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.073071 |
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.131670 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.134788 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.113382 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.143695 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.113898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.187326
Printed all double excitations greater than 0.070063
*******************************************************************************
--------------------------
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= 0.575995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3076188286 8.3707341363
2 0.4325559935 11.7704473313
3 0.5642337531 15.3535814406
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.276057567610833
@@ 4 2 -7.151120402754665
@@ 4 3 -7.019442643123398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3050 %
Double Excitation Contribution (+/-): 0.0077 % / 2.6873 %
||T1||/||T2|| : 6.0088
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 | | 0.981357 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.070357 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.071314 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.059509 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.075993 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.061052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.197287
Printed all double excitations greater than 0.032833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7704 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 | -0.278615 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.368859 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.204362 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.368859 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.448561 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.225042 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.215311 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.225042 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.204362 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.215311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9102
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 : 15.3536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3707 %
Double Excitation Contribution (+/-): 0.0104 % / 99.6189 %
||T1||/||T2|| : 0.0610
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 | | -0.019982 |
| 4 1 | 2 2 | 6 | | 0.049710 |
| 4 1 | 3 2 | 7 | | 0.028791 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.507885 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.221791 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.377925 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.507885 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.221791 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.377925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.012177
Printed all double excitations greater than 0.199629
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= 0.564234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307619 8.370740
2 0.432585 11.771241
3 0.564263 15.354383
Converged root to diff. -0.000029 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.019413178159454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3050 %
Double Excitation Contribution (+/-): 0.0077 % / 2.6873 %
||T1||/||T2|| : 6.0088
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 | | 0.981357 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.070357 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.071314 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.059509 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.075993 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.061052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.197287
Printed all double excitations greater than 0.032833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7712 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 | -0.278615 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.368859 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.204362 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.368859 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.448561 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.225042 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.215311 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.225042 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.204362 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.215311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9102
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 : 15.3544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3707 %
Double Excitation Contribution (+/-): 0.0104 % / 99.6189 %
||T1||/||T2|| : 0.0610
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 | | -0.019981 |
| 4 1 | 2 2 | 6 | | 0.049710 |
| 4 1 | 3 2 | 7 | | 0.028791 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.507885 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.221791 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.377925 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.507885 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.221791 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.377925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.012177
Printed all double excitations greater than 0.199629
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= 0.432585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307621 8.370803
2 0.432900 11.779821
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= 0.432900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307621 8.370803
2 0.432900 11.779801
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 -7.150776653020604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3050 %
Double Excitation Contribution (+/-): 0.0077 % / 2.6873 %
||T1||/||T2|| : 6.0088
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 | | 0.981357 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.070357 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.071314 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.059509 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.075993 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.061052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.197287
Printed all double excitations greater than 0.032833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7798 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 | -0.278558 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.368800 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.204346 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.368800 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.448500 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.225108 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.215290 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.225108 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.204346 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.215290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9101
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= 0.307621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307644 8.371431
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 -7.276031962687754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3088 %
Double Excitation Contribution (+/-): 0.0077 % / 2.6835 %
||T1||/||T2|| : 6.0131
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 | | 0.981376 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.070273 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.071246 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.059464 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.075948 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.061038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.197290
Printed all double excitations greater than 0.032810
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.5181075030
Total MP2 energy: -7.5703774626
Total CC2 energy: -7.5705511422
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0986261 | 2.68375 | 21645.927 | 96.99 |
| ^1A1 | 2 | 0.2209457 | 6.01224 | 48491.977 | 95.83 |
| ^1A1 | 3 | 0.2295285 | 6.24579 | 50375.682 | 95.41 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0759488 | 2.06667 | 16668.833 | 99.56 |
| ^3A1 | 2 | 0.1953185 | 5.31489 | 42867.456 | 99.20 |
| ^3A1 | 3 | 0.2292350 | 6.23780 | 50311.273 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1508836 | 4.10575 | 33115.122 | 95.61 |
| ^1B1 | 2 | 0.2393812 | 6.51389 | 52538.090 | 95.37 |
| ^1B1 | 3 | 0.3235113 | 8.80319 | 71002.521 | 95.78 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1188363 | 3.23370 | 26081.553 | 99.54 |
| ^3B1 | 2 | 0.2295649 | 6.24678 | 50383.664 | 98.84 |
| ^3B1 | 3 | 0.3064727 | 8.33955 | 67262.981 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1508836 | 4.10575 | 33115.122 | 95.61 |
| ^1B2 | 2 | 0.2393812 | 6.51389 | 52538.090 | 95.37 |
| ^1B2 | 3 | 0.3235113 | 8.80319 | 71002.521 | 95.78 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1188363 | 3.23370 | 26081.553 | 99.54 |
| ^3B2 | 2 | 0.2295649 | 6.24678 | 50383.664 | 98.84 |
| ^3B2 | 3 | 0.3064727 | 8.33955 | 67262.981 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3160108 | 8.59909 | 69356.350 | 95.10 |
| ^1A2 | 2 | 0.6539785 | 17.79566 | 143531.685 | 0.09 |
| ^1A2 | 3 | 0.7293845 | 19.84756 | 160081.403 | 58.07 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3164256 | 8.61038 | 69447.385 | 99.18 |
| ^3A2 | 2 | 0.6536633 | 17.78708 | 143462.503 | 0.00 |
| ^3A2 | 3 | 0.7334958 | 19.95944 | 160983.720 | 92.67 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.4719250399
2 ^1A1 -7.3496054375
3 ^1A1 -7.3410226440
1 ^3A1 -7.4946023492
2 ^3A1 -7.3752326407
3 ^3A1 -7.3413161131
1 ^1B1 -7.4196675415
2 ^1B1 -7.3311699876
3 ^1B1 -7.2470398507
1 ^3B1 -7.4517148398
2 ^3B1 -7.3409862778
3 ^3B1 -7.2640784475
1 ^1B2 -7.4196675415
2 ^1B2 -7.3311699876
3 ^1B2 -7.2470398507
1 ^3B2 -7.4517148398
2 ^3B2 -7.3409862778
3 ^3B2 -7.2640784475
1 ^1A2 -7.2545403571
2 ^1A2 -6.9165726615
3 ^1A2 -6.8411665967
1 ^3A2 -7.2541255707
2 ^3A2 -6.9168878761
3 ^3A2 -6.8370553350
Total SCF energy: -7.5181075030
Total RSTAR energy: -7.5705511422
Total CCSD energy: -7.5833121607
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0925346 | 2.51800 | 20309.001 | 91.33 |
| ^1A1 | 2 | 0.2136456 | 5.81359 | 46889.799 | 89.91 |
| ^1A1 | 3 | 0.2252154 | 6.12842 | 49429.074 | 90.92 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0765618 | 2.08335 | 16803.376 | 98.94 |
| ^3A1 | 2 | 0.1921903 | 5.22976 | 42180.888 | 97.92 |
| ^3A1 | 3 | 0.2243018 | 6.10356 | 49228.553 | 97.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1427883 | 3.88547 | 31338.420 | 89.22 |
| ^1B1 | 2 | 0.2343592 | 6.37724 | 51435.893 | 90.06 |
| ^1B1 | 3 | 0.3139333 | 8.54256 | 68900.388 | 89.06 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1171606 | 3.18810 | 25713.778 | 98.43 |
| ^3B1 | 2 | 0.2252894 | 6.13044 | 49445.318 | 97.46 |
| ^3B1 | 3 | 0.3000064 | 8.16359 | 65843.790 | 97.56 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1427883 | 3.88547 | 31338.420 | 89.22 |
| ^1B2 | 2 | 0.2343592 | 6.37724 | 51435.893 | 90.06 |
| ^1B2 | 3 | 0.3139333 | 8.54256 | 68900.388 | 89.06 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1171606 | 3.18810 | 25713.778 | 98.43 |
| ^3B2 | 2 | 0.2252894 | 6.13044 | 49445.318 | 97.46 |
| ^3B2 | 3 | 0.3000064 | 8.16359 | 65843.790 | 97.56 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3071552 | 8.35812 | 67412.764 | 88.27 |
| ^1A2 | 2 | 0.4566294 | 12.42552 | 100218.570 | 2.66 |
| ^1A2 | 3 | 0.5936674 | 16.15451 | 130294.928 | 2.05 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3082566 | 8.38809 | 67654.498 | 97.43 |
| ^3A2 | 2 | 0.4443775 | 12.09213 | 97529.579 | 0.00 |
| ^3A2 | 3 | 0.5759954 | 15.67363 | 126416.386 | 0.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.4907775432
2 ^1A1 -7.3696665132
3 ^1A1 -7.3580967274
1 ^3A1 -7.5067503460
2 ^3A1 -7.3911218916
3 ^3A1 -7.3590103666
1 ^1B1 -7.4405238114
2 ^1B1 -7.3489529851
3 ^1B1 -7.2693788913
1 ^3B1 -7.4661515647
2 ^3B1 -7.3580227116
3 ^3B1 -7.2833057763
1 ^1B2 -7.4405238114
2 ^1B2 -7.3489529851
3 ^1B2 -7.2693788913
1 ^3B2 -7.4661515647
2 ^3B2 -7.3580227116
3 ^3B2 -7.2833057763
1 ^1A2 -7.2761570044
2 ^1A2 -7.1266827515
3 ^1A2 -6.9896447825
1 ^3A2 -7.2750555821
2 ^3A2 -7.1389346953
3 ^3A2 -7.0073167190
Total SCF energy: -7.5181075030
Total RSTAR energy: -7.5833121607
Total CC3 energy: -7.5836763963
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0917114 | 2.49559 | 20128.330 | 90.88 |
| ^1A1 | 2 | 0.2128045 | 5.79070 | 46705.188 | 89.52 |
| ^1A1 | 3 | 0.2246041 | 6.11179 | 49294.905 | 90.58 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0764623 | 2.08065 | 16781.535 | 98.89 |
| ^3A1 | 2 | 0.1916919 | 5.21620 | 42071.499 | 97.82 |
| ^3A1 | 3 | 0.2236523 | 6.08589 | 49086.016 | 97.33 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1419523 | 3.86272 | 31154.934 | 88.76 |
| ^1B1 | 2 | 0.2336510 | 6.35797 | 51280.463 | 89.64 |
| ^1B1 | 3 | 0.3131742 | 8.52190 | 68733.793 | 88.62 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1168092 | 3.17854 | 25636.652 | 98.35 |
| ^3B1 | 2 | 0.2246597 | 6.11330 | 49307.112 | 97.35 |
| ^3B1 | 3 | 0.2994198 | 8.14763 | 65715.060 | 97.44 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1419523 | 3.86272 | 31154.934 | 88.76 |
| ^1B2 | 2 | 0.2336510 | 6.35797 | 51280.463 | 89.64 |
| ^1B2 | 3 | 0.3131742 | 8.52190 | 68733.793 | 88.62 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1168092 | 3.17854 | 25636.652 | 98.35 |
| ^3B2 | 2 | 0.2246597 | 6.11330 | 49307.112 | 97.35 |
| ^3B2 | 3 | 0.2994198 | 8.14763 | 65715.060 | 97.44 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3063196 | 8.33538 | 67229.371 | 87.73 |
| ^1A2 | 2 | 0.4454444 | 12.12116 | 97763.740 | 2.59 |
| ^1A2 | 3 | 0.5821946 | 15.84232 | 127776.936 | 1.74 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3076444 | 8.37143 | 67520.148 | 97.31 |
| ^3A2 | 2 | 0.4328997 | 11.77980 | 95010.511 | 0.00 |
| ^3A2 | 3 | 0.5642632 | 15.35438 | 123841.461 | 0.37 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.4919649736
2 ^1A1 -7.3708719020
3 ^1A1 -7.3590722824
1 ^3A1 -7.5072140943
2 ^3A1 -7.3919845427
3 ^3A1 -7.3600240511
1 ^1B1 -7.4417240725
2 ^1B1 -7.3500254105
3 ^1B1 -7.2705021901
1 ^3B1 -7.4668672142
2 ^3B1 -7.3590166630
3 ^3B1 -7.2842565481
1 ^1B2 -7.4417240725
2 ^1B2 -7.3500254105
3 ^1B2 -7.2705021901
1 ^3B2 -7.4668672142
2 ^3B2 -7.3590166630
3 ^3B2 -7.2842565481
1 ^1A2 -7.2773568382
2 ^1A2 -7.1382320170
3 ^1A2 -7.0014818341
1 ^3A2 -7.2760319627
2 ^3A2 -7.1507766530
3 ^3A2 -7.0194131782
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 679.627 116.324
Date and time (Linux) : Wed Oct 9 17:23:59 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 11 minutes 20 seconds
Total wall time used in DALTON: 1 minute 56 seconds
Date and time (Linux) : Wed Oct 9 17:23:59 2019
Host name : nazare079.cluster
Reference in New Issue Copy Permalink