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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:58:18 2019
Host name : nazare062.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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
----------------------------
9 : 0.00000000 0.00000000 0.36688257 Isotope 1
5 : 0.00000000 0.00000000 -0.63311743 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.6331174310
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3668825690
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.951850 0.000000 1.000000 0.000000
IC 1.951850 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 258923.08 MHz ( 8.636744 cm-1)
@ Nuclear repulsion energy : 45.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B pz 7
6 B pz 10
7 B pz 13
8 B dxx 14
9 B dyy 17
10 B dzz 19
11 B dxx 20
12 B dyy 23
13 B dzz 25
14 B fxxz 28
15 B fyyz 33
16 B fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 B px 5
34 B px 8
35 B px 11
36 B dxz 16
37 B dxz 22
38 B fxxx 26
39 B fxyy 29
40 B fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 B py 6
50 B py 9
51 B py 12
52 B dyz 18
53 B dyz 24
54 B fxxy 27
55 B fyyy 32
56 B fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 B dxy 15
66 B dxy 21
67 B fxyz 30
68 F dxy 50
69 F dxy 56
70 F fxyz 65
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 0.13635597 0.34658227 1.15607402
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.63 seconds
Total CPU time used in HERMIT: 0.67 seconds
Total wall time used in HERMIT: 0.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.415269 -7.997135 -1.717838 -0.695650 -0.260356
-0.098853
Huckel EWMO eigenvalues for symmetry : 2
-0.878475 -0.161425
Huckel EWMO eigenvalues for symmetry : 3
-0.878475 -0.161425
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:58:18 2019
Host name : nazare062.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -117.802832542 8.76D+00 -1.18D+02 5 1 1 0
Virial theorem: -V/T = 1.896788
@ MULPOP B -0.39; F 0.39;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -119.410458223 2.63D+00 -1.61D+00 5 1 1 0
Virial theorem: -V/T = 1.853191
@ MULPOP B -1.22; F 1.22;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -119.573639731 6.26D-01 -1.63D-01 5 1 1 0
Virial theorem: -V/T = 1.890248
@ MULPOP B -1.40; F 1.40;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -119.587966260 1.05D-01 -1.43D-02 5 1 1 0
Virial theorem: -V/T = 1.885116
@ MULPOP B -1.38; F 1.38;
-----------------------------------------------------------------------------
@ 5 -119.588983953 1.94D-02 -1.02D-03 5 1 1 0
Virial theorem: -V/T = 1.885087
@ MULPOP B -1.40; F 1.40;
-----------------------------------------------------------------------------
@ 6 -119.589040513 5.29D-03 -5.66D-05 5 1 1 0
Virial theorem: -V/T = 1.885110
@ MULPOP B -1.40; F 1.40;
-----------------------------------------------------------------------------
@ 7 -119.589044491 1.22D-03 -3.98D-06 5 1 1 0
Virial theorem: -V/T = 1.885132
@ MULPOP B -1.40; F 1.40;
-----------------------------------------------------------------------------
@ 8 -119.589044921 2.14D-04 -4.30D-07 5 1 1 0
Virial theorem: -V/T = 1.885127
@ MULPOP B -1.40; F 1.40;
-----------------------------------------------------------------------------
@ 9 -119.589044927 2.15D-05 -6.59D-09 5 1 1 0
Virial theorem: -V/T = 1.885127
@ MULPOP B -1.40; F 1.40;
-----------------------------------------------------------------------------
@ 10 -119.589044927 2.89D-06 -4.23D-11 5 1 1 0
Virial theorem: -V/T = 1.885127
@ MULPOP B -1.40; F 1.40;
-----------------------------------------------------------------------------
@ 11 -119.589044927 5.32D-07 -1.19D-12 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -119.589044927158 5.32D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.67380509 -8.24290803 -1.77639229 -0.72493313 -0.34185063
0.13235816 0.24759976 0.54945436 0.57451599 0.69450683
0.94626722 1.03095754 1.72842725 1.76042148 2.01705068
2.05354532 2.38635710 3.02159229 3.23701175 3.38539210
4.04089340 4.73959068 7.22468143 7.27674741 8.24236340
2 B1 -1.32718394 0.14617783 0.49006086 0.62756808 0.93506948
1.38915775 1.93371641 2.13774241 2.28859205 3.18007899
3.84795189 6.21421018 7.27206925 8.75544839 8.97455213
11.15783785
3 B2 -1.32718394 0.14617783 0.49006086 0.62756808 0.93506948
1.38915775 1.93371641 2.13774241 2.28859205 3.18007899
3.84795189 6.21421018 7.27206925 8.75544839 8.97455213
11.15783785
4 A2 0.54945436 1.72842725 2.01705068 3.38539210 7.27674741
9.40170757
E(LUMO) : 0.13235816 au (symmetry 1)
- E(HOMO) : -0.34185063 au (symmetry 1)
------------------------------------------
gap : 0.47420879 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.396 0.081
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -119.589044927158
@ Nuclear repulsion: 45.000000000000
@ Electronic energy: -164.589044927158
@ Final gradient norm: 0.000000531998
Date and time (Linux) : Wed Oct 9 15:58:18 2019
Host name : nazare062.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0131 1.0566 -0.0236 0.0645 0.0140 -0.0193 -0.1247
2 B :s 0.0422 0.3714 1.0103 1.5483 -0.6296 0.0037 -0.1847
3 B :s 0.0052 -0.0997 -0.2086 -0.4709 -0.0550 0.6880 0.3286
4 B :s -0.0184 -0.1583 -0.3826 -0.6861 -0.3086 -2.9889 -3.0743
5 B :pz -0.0109 0.1660 0.6800 1.4484 0.6181 -0.4621 -0.2651
6 B :pz 0.0142 -0.0861 -0.3000 -0.5540 -0.2201 0.7893 -0.6098
7 B :pz 0.0031 -0.0577 -0.2421 -0.5225 -0.0662 -0.7588 1.2162
8 B :dxx 0.0001 0.0103 0.0073 0.0410 0.0109 0.0653 0.1034
9 B :dyy 0.0001 0.0103 0.0073 0.0410 0.0109 0.0653 0.1034
10 B :dzz -0.0040 0.0376 0.0595 0.1340 0.0471 0.0685 0.0946
11 B :dxx -0.0000 -0.0047 -0.0273 -0.0263 0.0017 0.4939 0.5913
12 B :dyy -0.0000 -0.0047 -0.0273 -0.0263 0.0017 0.4939 0.5913
13 B :dzz -0.0001 -0.0006 -0.0136 0.0077 0.0356 0.4540 0.7237
14 B :fxxz 0.0002 0.0123 0.0224 0.0508 0.0105 -0.0680 0.0431
15 B :fyyz 0.0002 0.0123 0.0224 0.0508 0.0105 -0.0680 0.0431
16 B :fzzz -0.0011 0.0148 0.0284 0.0580 0.0176 -0.0724 0.0638
17 F :s 0.9954 -0.0622 -0.0208 -0.0402 -0.0094 -0.0180 0.0234
18 F :s -0.0046 0.0361 0.9687 0.0846 0.1782 0.0353 -0.0512
19 F :s 0.0132 0.0107 -0.0089 -0.0075 -0.0010 -0.0025 0.0559
20 F :s -0.0379 -0.2705 -0.6792 -1.2788 -0.0024 0.4192 0.1933
21 F :pz -0.0266 -0.1760 0.0281 -1.1934 0.0383 0.1678 0.0067
22 F :pz 0.0277 0.0080 -0.0929 -0.0842 -0.0276 0.0558 -0.1227
23 F :pz 0.0166 0.1168 0.1259 0.2829 0.1184 -0.0149 -0.6122
26 F :dzz 0.0030 0.0212 0.0034 0.0157 0.0118 0.0039 -0.0068
27 F :dxx 0.0040 -0.0083 -0.0013 -0.0188 -0.0167 0.0038 0.0375
28 F :dyy 0.0040 -0.0083 -0.0013 -0.0188 -0.0167 0.0038 0.0375
29 F :dzz 0.0014 0.0167 0.0287 0.0368 0.0184 -0.0017 0.0601
Orbital 8 9 10 11 12 13 14
1 B :s 0.0000 -0.0603 -0.0322 -0.5552 -0.0201 0.0000 -0.0077
2 B :s 0.0000 -0.6782 0.1737 -2.6586 -0.6426 0.0000 0.8000
3 B :s -0.0000 1.2990 -1.2194 1.2783 -1.5859 -0.0000 4.1877
4 B :s -0.0000 -0.9863 4.0415 -0.6782 -0.5771 -0.0000 -2.8033
5 B :pz -0.0000 -0.4340 0.3254 2.2334 -0.2804 -0.0000 -1.1186
6 B :pz 0.0000 0.9569 -4.4963 -7.8540 3.9281 0.0000 7.4063
7 B :pz 0.0000 -0.4127 0.2905 -0.1707 0.8031 0.0000 -0.1683
8 B :dxx 0.0257 0.0145 -0.2619 0.1813 -0.0864 -0.3657 0.1876
9 B :dyy -0.0257 0.0145 -0.2619 0.1813 -0.0864 0.3657 0.1876
10 B :dzz 0.0000 -0.0349 -0.4430 -0.0306 0.3485 0.0000 0.7433
11 B :dxx -0.5068 0.7033 -0.9857 0.8296 0.1544 0.2116 1.0305
12 B :dyy 0.5068 0.7033 -0.9857 0.8296 0.1544 -0.2116 1.0305
13 B :dzz 0.0000 -0.5468 -2.2948 -0.6583 1.9028 -0.0000 1.2954
14 B :fxxz -0.0222 -0.0932 0.2060 0.4199 -0.0945 -0.4192 -0.5569
15 B :fyyz 0.0222 -0.0932 0.2060 0.4199 -0.0945 0.4192 -0.5569
16 B :fzzz 0.0000 -0.2074 0.1055 0.3347 0.0818 0.0000 -0.6264
17 F :s 0.0000 -0.0841 0.0786 0.1513 -0.0683 0.0000 -0.2291
18 F :s 0.0000 -0.4587 0.4465 0.7833 -0.0811 0.0000 -0.3652
19 F :s -0.0000 0.0827 -0.0240 0.2036 0.4434 -0.0000 0.6346
20 F :s -0.0000 0.3719 3.6885 1.4563 -3.9918 -0.0000 -9.3745
21 F :pz 0.0000 0.1071 0.3199 -0.0716 0.4944 -0.0000 -0.2858
22 F :pz -0.0000 0.5016 0.2142 0.0342 -0.2653 -0.0000 0.9201
23 F :pz 0.0000 1.0814 1.4016 3.2750 -5.2633 0.0000 0.2633
24 F :dxx -0.0085 0.0130 -0.0005 0.0023 0.0518 -0.0307 0.0706
25 F :dyy 0.0085 0.0130 -0.0005 0.0023 0.0518 0.0307 0.0706
26 F :dzz -0.0000 0.0155 -0.0330 -0.0100 0.0286 -0.0000 0.0936
27 F :dxx -0.0147 0.0822 -0.0126 0.1168 0.3133 0.0342 0.5545
28 F :dyy 0.0147 0.0822 -0.0126 0.1168 0.3133 -0.0342 0.5545
29 F :dzz 0.0000 0.0105 -0.1688 -0.0203 0.5917 0.0000 0.6337
30 F :fxxz 0.0067 -0.0112 -0.0200 -0.0159 -0.0045 -0.0145 -0.0037
31 F :fyyz -0.0067 -0.0112 -0.0200 -0.0159 -0.0045 0.0145 -0.0037
32 F :fzzz -0.0000 -0.0152 0.0102 0.0230 -0.0151 -0.0000 -0.0344
Orbital 15
8 B :dxx 0.3524
9 B :dyy -0.3524
11 B :dxx -0.2377
12 B :dyy 0.2377
14 B :fxxz -0.3895
15 B :fyyz 0.3895
27 F :dxx 0.1861
28 F :dyy -0.1861
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px 0.9649 -0.0492 0.4050 -0.5009 -1.7102 -1.1458 0.0000
2 B :px -0.4872 0.8175 0.9246 5.7267 -1.9927 7.6452 -0.0000
3 B :px -0.3262 -1.2633 -0.6858 -0.7953 0.1250 -0.1126 -0.0000
4 B :dxz 0.1195 0.1005 0.0999 0.2975 -0.0773 0.9790 0.0000
5 B :dxz 0.0193 -0.0278 -0.9819 1.6552 -2.2764 1.2587 0.0000
6 B :fxxx 0.0087 -0.0721 -0.0897 -0.2863 -0.1674 -0.4431 -0.2047
7 B :fxyy 0.0087 -0.0721 -0.0897 -0.2863 -0.1674 -0.4431 0.6140
8 B :fxzz 0.0379 -0.0513 -0.1556 -0.1097 -0.2487 -0.2418 0.0000
9 F :px 1.0866 0.2430 -0.1870 -0.3321 0.1825 0.6117 0.0000
10 F :px -0.3463 -0.2070 -0.1641 -0.5791 -0.7317 -0.3774 -0.0000
11 F :px -0.2897 -0.0372 0.4303 -2.5995 5.5447 -4.8841 -0.0000
12 F :dxz -0.0485 -0.0101 -0.0121 0.0116 0.0340 -0.0164 0.0000
13 F :dxz -0.0053 0.0480 0.0766 0.2034 0.0879 0.5902 -0.0000
14 F :fxxx 0.0138 0.0080 0.0029 0.0160 0.0546 -0.0192 0.0022
15 F :fxyy 0.0138 0.0080 0.0029 0.0160 0.0546 -0.0192 -0.0067
16 F :fxzz 0.0301 0.0089 -0.0057 0.0016 0.0516 -0.0471 0.0000
Orbital 8 9 10 11
1 B :px 0.4473 0.7967 -0.1804 5.2212
2 B :px 3.5234 2.4084 0.0537 1.7071
3 B :px -0.3136 -0.9352 -0.0497 -1.8420
4 B :dxz -0.1070 0.2189 -1.6158 1.3571
5 B :dxz 1.5102 -0.7004 -0.4867 1.1933
6 B :fxxx -0.3312 -0.6730 -0.0550 -0.2464
7 B :fxyy -0.3312 -0.6730 -0.0550 -0.2464
8 B :fxzz 0.6448 -0.8278 -1.1252 0.1653
9 F :px 0.4420 0.2936 0.1043 -2.6475
10 F :px -0.8424 -1.2764 1.6877 2.4920
11 F :px -3.3325 1.9042 1.2518 -3.7123
12 F :dxz 0.0155 -0.0750 -0.0017 0.0247
13 F :dxz -0.0523 0.0095 1.1482 1.1994
14 F :fxxx 0.0237 0.0597 -0.0234 -0.2609
15 F :fxyy 0.0237 0.0597 -0.0234 -0.2609
16 F :fxzz 0.0417 0.0713 -0.0375 -0.3232
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py 0.9649 -0.0492 0.4050 -0.5009 -1.7102 -1.1458 0.0000
2 B :py -0.4872 0.8175 0.9246 5.7267 -1.9927 7.6452 -0.0000
3 B :py -0.3262 -1.2633 -0.6858 -0.7953 0.1250 -0.1126 -0.0000
4 B :dyz 0.1195 0.1005 0.0999 0.2975 -0.0773 0.9790 0.0000
5 B :dyz 0.0193 -0.0278 -0.9819 1.6552 -2.2764 1.2587 -0.0000
6 B :fxxy 0.0087 -0.0721 -0.0897 -0.2863 -0.1674 -0.4431 0.6140
7 B :fyyy 0.0087 -0.0721 -0.0897 -0.2863 -0.1674 -0.4431 -0.2047
8 B :fyzz 0.0379 -0.0513 -0.1556 -0.1097 -0.2487 -0.2418 0.0000
9 F :py 1.0866 0.2430 -0.1870 -0.3321 0.1825 0.6117 0.0000
10 F :py -0.3463 -0.2070 -0.1641 -0.5791 -0.7317 -0.3774 -0.0000
11 F :py -0.2897 -0.0372 0.4303 -2.5995 5.5447 -4.8841 0.0000
12 F :dyz -0.0485 -0.0101 -0.0121 0.0116 0.0340 -0.0164 -0.0000
13 F :dyz -0.0053 0.0480 0.0766 0.2034 0.0879 0.5902 -0.0000
14 F :fxxy 0.0138 0.0080 0.0029 0.0160 0.0546 -0.0192 -0.0067
15 F :fyyy 0.0138 0.0080 0.0029 0.0160 0.0546 -0.0192 0.0022
16 F :fyzz 0.0301 0.0089 -0.0057 0.0016 0.0516 -0.0471 0.0000
Orbital 8 9 10 11
1 B :py 0.4473 0.7967 -0.1804 5.2212
2 B :py 3.5234 2.4084 0.0537 1.7071
3 B :py -0.3136 -0.9352 -0.0497 -1.8420
4 B :dyz -0.1070 0.2189 -1.6158 1.3571
5 B :dyz 1.5102 -0.7004 -0.4867 1.1933
6 B :fxxy -0.3312 -0.6730 -0.0550 -0.2464
7 B :fyyy -0.3312 -0.6730 -0.0550 -0.2464
8 B :fyzz 0.6448 -0.8278 -1.1252 0.1653
9 F :py 0.4420 0.2936 0.1043 -2.6475
10 F :py -0.8424 -1.2764 1.6877 2.4920
11 F :py -3.3325 1.9042 1.2518 -3.7123
12 F :dyz 0.0155 -0.0750 -0.0017 0.0247
13 F :dyz -0.0523 0.0095 1.1482 1.1994
14 F :fxxy 0.0237 0.0597 -0.0234 -0.2609
15 F :fyyy 0.0237 0.0597 -0.0234 -0.2609
16 F :fyzz 0.0417 0.0713 -0.0375 -0.3232
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy -0.0515 0.7313 0.7048 -1.6005 0.6059 0.8488
2 B :dxy 1.0137 -0.4232 -0.4754 0.0963 -0.1918 0.0149
3 B :fxyz 0.0443 0.8384 -0.7790 -1.1002 0.1270 0.5379
4 F :dxy 0.0170 0.0614 -0.0003 -0.0106 -0.4052 1.1748
5 F :dxy 0.0294 -0.0684 0.3722 2.1007 -0.1836 -1.5089
6 F :fxyz -0.0134 0.0290 -0.0186 -0.0361 1.0042 0.5033
Total CPU time used in SIRIUS : 0.45 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:58:18 2019
Host name : nazare062.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.6738
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -8.2429
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -119.8878333233635516
Iter. 1: Coupled cluster CC2 energy : -119.8878185910341898
Iter. 2: Coupled cluster CC2 energy : -119.8892084998755792
Iter. 3: Coupled cluster CC2 energy : -119.8893752061511293
Iter. 4: Coupled cluster CC2 energy : -119.8893300626543663
Iter. 5: Coupled cluster CC2 energy : -119.8893258024776429
Iter. 6: Coupled cluster CC2 energy : -119.8893303272960509
Iter. 7: Coupled cluster CC2 energy : -119.8893304134383300
Iter. 8: Coupled cluster CC2 energy : -119.8893302207662401
Iter. 9: Coupled cluster CC2 energy : -119.8893302540233066
Iter. 10: Coupled cluster CC2 energy : -119.8893302582824845
CC2 energy converged to within 0.10D-07 is -119.889330258282
Final 2-norm of the CC vector function: 4.88794993D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -119.5890449272
Total MP2 energy: -119.8878333234
Total CC2 energy: -119.8893302583
+--------------------------------------------+
! 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: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2668092180 7.2602481423
2 0.3817506523 10.3879636720
3 0.4847615033 13.1910315159
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.622521040263337
@@ 1 2 -119.507579605985882
@@ 1 3 -119.404568755005940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7978 %
Double Excitation Contribution : 2.2022 %
||T1||/||T2|| : 6.6640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.980571 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.041648 |
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.060670 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.063178 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.044989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0571 %
Double Excitation Contribution : 1.9429 %
||T1||/||T2|| : 7.1042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.979122 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.032259 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.088884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198048
Printed all double excitations greater than 0.027877
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1237 %
Double Excitation Contribution : 4.8763 %
||T1||/||T2|| : 4.4167
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 | 28 | | 0.955988 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.064995 |
| 1 1 1 1 | 4 1 2 2 | 31 28 | 493 | -0.048113 |
| 1 1 1 1 | 5 1 2 2 | 32 28 | 524 | -0.050871 |
| 1 1 1 1 | 7 1 2 2 | 34 28 | 589 | -0.062129 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | -0.078151 |
| 1 1 1 1 | 6 1 3 2 | 60 28 | 1798 | 0.045157 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.046376 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.046376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.195063
Printed all double excitations greater than 0.044165
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2486005007 6.7647637399
2 0.3268210053 8.8932519424
3 0.4655978898 12.6695630674
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.640729757560408
@@ 1 2 -119.562509253007704
@@ 1 3 -119.423732368457308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5156 %
Double Excitation Contribution (+/-): 0.0927 % / 0.3917 %
||T1||/||T2|| : 14.3330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.972851 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.031520 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.024374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199515
Printed all double excitations greater than 0.013920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6783 %
Double Excitation Contribution (+/-): 0.0560 % / 0.2657 %
||T1||/||T2|| : 17.6021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.975402 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.024973 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.011948 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.012174 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.015021 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.011387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199678
Printed all double excitations greater than 0.011344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4638 %
Double Excitation Contribution (+/-): 0.5067 % / 1.0296 %
||T1||/||T2|| : 8.0059
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 | 28 | | 0.970386 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 2 | 34 28 | (-) 589 | -0.030353 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | -0.032801 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | -0.037468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.024789
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2749480843 7.4817179605
2 0.5030342405 13.6882579899
3 0.5593194385 15.2198561374
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.614382173952265
@@ 2 2 -119.386296017749530
@@ 2 3 -119.330010819772966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0195 %
Double Excitation Contribution : 2.9805 %
||T1||/||T2|| : 5.7054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.981451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078873 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.092600 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.057480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.196997
Printed all double excitations greater than 0.034528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0215 %
Double Excitation Contribution : 4.9785 %
||T1||/||T2|| : 4.3688
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 | 16 | | 0.952266 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.081633 |
| 2 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.054415 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.048999 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.060586 |
| 1 1 2 1 | 13 22 1 1 | 58 22 | 1696 | -0.046316 |
| 1 1 2 1 | 14 22 1 1 | 59 22 | 1697 | -0.045152 |
| 1 1 2 1 | 16 22 1 1 | 61 22 | 1699 | -0.055171 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.047049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.194958
Printed all double excitations greater than 0.044625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0369 %
Double Excitation Contribution : 1.9631 %
||T1||/||T2|| : 7.0668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.982855 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.051016 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.034466 |
| 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.034466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028022
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2361383184 6.4256505097
2 0.4627787446 12.5928502239
3 0.5012000834 13.6383480365
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.653191939844518
@@ 2 2 -119.426551513669779
@@ 2 3 -119.388130174846026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6256 %
Double Excitation Contribution (+/-): 0.0632 % / 0.3112 %
||T1||/||T2|| : 16.3134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.962920 |
| 2 1 | 2 3 | 32 | | -0.237075 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016045 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.028658 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.014800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199625
Printed all double excitations greater than 0.012237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6062 %
Double Excitation Contribution (+/-): 0.0771 % / 0.3168 %
||T1||/||T2|| : 15.9035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.229054 |
| 2 1 | 2 3 | 32 | | 0.945940 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.019441 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.020603 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.013275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199606
Printed all double excitations greater than 0.012551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2949 %
Double Excitation Contribution (+/-): 0.5019 % / 1.2032 %
||T1||/||T2|| : 7.5926
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 | 16 | | 0.949388 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.040438 |
| 2 1 1 1 | 9 23 1 1 | 9 23 | (-) 1725 | -0.027031 |
| 2 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.029916 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.027897 |
| 1 1 2 1 | 16 22 1 1 | 61 22 | (-) 1699 | 0.027718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026116
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2749480843 7.4817179605
2 0.5030342405 13.6882579899
3 0.5593194385 15.2198561374
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.614382173952265
@@ 3 2 -119.386296017749530
@@ 3 3 -119.330010819772994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0195 %
Double Excitation Contribution : 2.9805 %
||T1||/||T2|| : 5.7054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.981451 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078873 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.092600 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.057480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.196997
Printed all double excitations greater than 0.034528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0215 %
Double Excitation Contribution : 4.9785 %
||T1||/||T2|| : 4.3688
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 | 16 | | 0.952266 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.081633 |
| 3 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.054415 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.047049 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.048999 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.060586 |
| 1 1 3 1 | 7 22 1 1 | 58 22 | 1696 | -0.046316 |
| 1 1 3 1 | 8 22 1 1 | 59 22 | 1697 | -0.045152 |
| 1 1 3 1 | 10 22 1 1 | 61 22 | 1699 | -0.055171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.194958
Printed all double excitations greater than 0.044625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0369 %
Double Excitation Contribution : 1.9631 %
||T1||/||T2|| : 7.0668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.982855 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.051016 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.034466 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.034466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028022
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2361383184 6.4256505097
2 0.4627787446 12.5928502239
3 0.5012000834 13.6383480365
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.653191939844518
@@ 3 2 -119.426551513669779
@@ 3 3 -119.388130174846026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6256 %
Double Excitation Contribution (+/-): 0.0632 % / 0.3112 %
||T1||/||T2|| : 16.3134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.962920 |
| 3 1 | 2 3 | 32 | | -0.237075 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016045 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.028658 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.014800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199625
Printed all double excitations greater than 0.012237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6062 %
Double Excitation Contribution (+/-): 0.0771 % / 0.3168 %
||T1||/||T2|| : 15.9035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.229054 |
| 3 1 | 2 3 | 32 | | 0.945940 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.019441 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.020603 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.013275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199606
Printed all double excitations greater than 0.012551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2949 %
Double Excitation Contribution (+/-): 0.5019 % / 1.2032 %
||T1||/||T2|| : 7.5926
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 | 16 | | 0.949388 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.040438 |
| 3 1 1 1 | 9 23 1 1 | 9 23 | (-) 1725 | -0.027031 |
| 3 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.029916 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.027897 |
| 1 1 3 1 | 10 22 1 1 | 61 22 | (-) 1699 | 0.027718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026116
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5871264479 15.9765233549
2 0.8205667763 22.3287578189
3 0.9781257324 26.6161551106
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -119.302203810337247
@@ 4 2 -119.068763482017104
@@ 4 3 -118.911204525861123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3583 %
Double Excitation Contribution : 3.6417 %
||T1||/||T2|| : 5.1439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.980893 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.098098 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.046101 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.046101 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.046683 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.052902 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | -0.041138 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | 0.062867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.196325
Printed all double excitations greater than 0.038167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2557 %
Double Excitation Contribution : 4.7443 %
||T1||/||T2|| : 4.4808
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 | 7 | | 0.972287 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 16 1 1 | 2 16 | 6806 | -0.055093 |
| 4 1 1 1 | 6 16 1 1 | 6 16 | 6810 | 0.047508 |
| 3 1 2 1 | 4 15 1 1 | 22 15 | 6778 | -0.051658 |
| 3 1 2 1 | 7 15 1 1 | 25 15 | 6781 | -0.044232 |
| 3 1 2 1 | 10 15 1 1 | 28 15 | 6784 | -0.051502 |
| 3 1 2 1 | 12 16 1 1 | 30 16 | 6834 | -0.047815 |
| 2 1 3 1 | 12 16 1 1 | 45 16 | 6849 | -0.047815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195198
Printed all double excitations greater than 0.043563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9105 %
Double Excitation Contribution : 98.0895 %
||T1||/||T2|| : 0.1396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.068097 |
| 3 2 | 1 1 | 19 | | -0.068097 |
| 4 1 | 1 3 | 13 | | -0.094862 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.989957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9991
Printed all single excitations greater than 0.027644
Printed all double excitations greater than 0.198080
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5610350620 15.2665406286
2 0.8211264002 22.3439859605
3 0.9748019073 26.5257092291
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -119.328295196235914
@@ 4 2 -119.068203858092502
@@ 4 3 -118.914528350946412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6570 %
Double Excitation Contribution (+/-): 0.0618 % / 0.2812 %
||T1||/||T2|| : 17.0448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.996097 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.016906 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.021301 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.015897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199657
Printed all double excitations greater than 0.011714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3697 %
Double Excitation Contribution (+/-): 0.4440 % / 1.1862 %
||T1||/||T2|| : 7.7679
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 | 7 | | 0.987369 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 16 1 1 | 2 16 | (-) 6806 | 0.028021 |
| 3 1 2 1 | 4 15 1 1 | 22 15 | (-) 6778 | 0.025769 |
| 3 1 2 1 | 10 15 1 1 | 28 15 | (-) 6784 | 0.026152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198363
Printed all double excitations greater than 0.025536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3439 %
Double Excitation Contribution (+/-): 0.0185 % / 96.6376 %
||T1||/||T2|| : 0.1860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.127758 |
| 3 2 | 1 1 | 19 | | 0.127758 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.982851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.036573
Printed all double excitations greater than 0.196628
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -119.8893302582824845
Iter. 1: Coupled cluster CCSD energy : -119.8954428376561197
Iter. 2: Coupled cluster CCSD energy : -119.8992446301435137
Iter. 3: Coupled cluster CCSD energy : -119.8990842378110386
Iter. 4: Coupled cluster CCSD energy : -119.8989994214388162
Iter. 5: Coupled cluster CCSD energy : -119.8990020131708860
Iter. 6: Coupled cluster CCSD energy : -119.8990009108673291
Iter. 7: Coupled cluster CCSD energy : -119.8990005587313590
Iter. 8: Coupled cluster CCSD energy : -119.8990005904046683
Iter. 9: Coupled cluster CCSD energy : -119.8990005840069415
CCSD energy converged to within 0.10D-07 is -119.899000584007
Final 2-norm of the CC vector function: 1.01416792D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -119.5890449272
Total RSTAR energy: -119.8893302583
Total CCSD energy: -119.8990005840
+--------------------------------------------+
! 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: 13665
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 0.2665910098 7.2543103954
2 0.3778779992 10.2825834194
3 0.4939863739 13.4420530151
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.632409574177657
@@ 1 2 -119.521122584853757
@@ 1 3 -119.405014210092304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6173 %
Double Excitation Contribution : 3.3827 %
||T1||/||T2|| : 5.3444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.975318 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.042002 |
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.071285 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.089976 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.068181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196588
Printed all double excitations greater than 0.036784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3646 %
Double Excitation Contribution : 3.6354 %
||T1||/||T2|| : 5.1486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.972009 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.057005 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.126658 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.045129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196331
Printed all double excitations greater than 0.038133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8234 %
Double Excitation Contribution : 5.1766 %
||T1||/||T2|| : 4.2799
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 | 28 | | 0.954768 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.051779 |
| 1 1 1 1 | 5 1 2 2 | 32 28 | 524 | -0.053158 |
| 1 1 1 1 | 7 1 2 2 | 34 28 | 589 | -0.061076 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | -0.086551 |
| 1 1 1 1 | 6 1 3 2 | 60 28 | 1798 | 0.053865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.194755
Printed all double excitations greater than 0.045504
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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 0.2495144477 6.7896335030
2 0.3279002417 8.9226194594
3 0.4718158009 12.8387610344
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.649486136279577
@@ 1 2 -119.571100342308156
@@ 1 3 -119.427184783115806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2968 %
Double Excitation Contribution (+/-): 0.0880 % / 0.6151 %
||T1||/||T2|| : 11.8834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.973605 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.042602 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.030753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199296
Printed all double excitations greater than 0.016771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4740 %
Double Excitation Contribution (+/-): 0.0539 % / 0.4721 %
||T1||/||T2|| : 13.7520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.976431 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.036859 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.019306 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.017756 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.020945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4384 %
Double Excitation Contribution (+/-): 0.4891 % / 1.0725 %
||T1||/||T2|| : 7.9395
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 | 28 | | 0.968485 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 2 | 34 28 | (-) 589 | -0.027553 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | -0.038508 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | -0.043574 |
| 1 1 1 1 | 6 1 3 2 | 60 28 | (-) 1798 | 0.026989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024993
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.2721706801 7.4061409476
2 0.5110373117 13.9060326350
3 0.5567386182 15.1496284439
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.626829903880193
@@ 2 2 -119.387963272279208
@@ 2 3 -119.342261965825486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0271 %
Double Excitation Contribution : 4.9729 %
||T1||/||T2|| : 4.3714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.971326 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.099503 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.128559 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.076154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.194964
Printed all double excitations greater than 0.044600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7115 %
Double Excitation Contribution : 5.2885 %
||T1||/||T2|| : 4.2319
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 | 16 | | 0.946875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.093143 |
| 2 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.066443 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.047835 |
| 1 1 2 1 | 16 22 1 1 | 61 22 | 1699 | -0.051249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.194640
Printed all double excitations greater than 0.045994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1555 %
Double Excitation Contribution : 3.8445 %
||T1||/||T2|| : 5.0011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.973667 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078692 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.039899 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.041759 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.056751 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.039899 |
| 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.056751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196118
Printed all double excitations greater than 0.039215
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.2365735308 6.4374932399
2 0.4628107569 12.5937213221
3 0.5075973079 13.8124253690
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.662427053229806
@@ 2 2 -119.436189827121567
@@ 2 3 -119.391403276113508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3712 %
Double Excitation Contribution (+/-): 0.0603 % / 0.5685 %
||T1||/||T2|| : 12.5708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.962504 |
| 2 1 | 2 3 | 32 | | -0.233367 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024889 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042623 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022096 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.016826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.015860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3024 %
Double Excitation Contribution (+/-): 0.0707 % / 0.6269 %
||T1||/||T2|| : 11.9310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.225767 |
| 2 1 | 2 3 | 32 | | 0.950515 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.037914 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.035313 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.021638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199301
Printed all double excitations greater than 0.016704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1127 %
Double Excitation Contribution (+/-): 0.4613 % / 1.4260 %
||T1||/||T2|| : 7.2100
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 | 16 | | 0.949759 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.047289 |
| 2 1 1 1 | 9 23 1 1 | 9 23 | (-) 1725 | -0.033628 |
| 2 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.033766 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.032457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.198104
Printed all double excitations greater than 0.027476
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.2721706801 7.4061409476
2 0.5110373117 13.9060326350
3 0.5567386182 15.1496284439
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.626829903880179
@@ 3 2 -119.387963272279194
@@ 3 3 -119.342261965825472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0271 %
Double Excitation Contribution : 4.9729 %
||T1||/||T2|| : 4.3714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.971326 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.099503 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.128559 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.076154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.194964
Printed all double excitations greater than 0.044600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7115 %
Double Excitation Contribution : 5.2885 %
||T1||/||T2|| : 4.2319
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 | 16 | | 0.946875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.093143 |
| 3 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.066443 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.047835 |
| 1 1 3 1 | 10 22 1 1 | 61 22 | 1699 | -0.051249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.194640
Printed all double excitations greater than 0.045994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1555 %
Double Excitation Contribution : 3.8445 %
||T1||/||T2|| : 5.0011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.973667 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078692 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.039899 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.041759 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.056751 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.039899 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.056751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196118
Printed all double excitations greater than 0.039215
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.2365735308 6.4374932399
2 0.4628107569 12.5937213221
3 0.5075973079 13.8124253690
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.662427053229806
@@ 3 2 -119.436189827121552
@@ 3 3 -119.391403276113493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3712 %
Double Excitation Contribution (+/-): 0.0603 % / 0.5685 %
||T1||/||T2|| : 12.5708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.962504 |
| 3 1 | 2 3 | 32 | | -0.233367 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024889 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042623 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022096 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.016826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.015860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3024 %
Double Excitation Contribution (+/-): 0.0707 % / 0.6269 %
||T1||/||T2|| : 11.9310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.225767 |
| 3 1 | 2 3 | 32 | | 0.950515 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.037914 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.035313 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.021638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199301
Printed all double excitations greater than 0.016704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1127 %
Double Excitation Contribution (+/-): 0.4613 % / 1.4260 %
||T1||/||T2|| : 7.2100
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 | 16 | | 0.949759 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.047289 |
| 3 1 1 1 | 9 23 1 1 | 9 23 | (-) 1725 | -0.033628 |
| 3 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.033766 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.032457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.198104
Printed all double excitations greater than 0.027476
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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 0.5700786194 15.5126283421
2 0.7161422016 19.4872205962
3 0.8197842290 22.3074636244
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -119.328921964617422
@@ 4 2 -119.182858382425067
@@ 4 3 -119.079216355012534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7646 %
Double Excitation Contribution : 15.2354 %
||T1||/||T2|| : 2.3587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.919931 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.251418 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.152330 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.152330 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.094982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.184135
Printed all double excitations greater than 0.078065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.3476 %
Double Excitation Contribution : 89.6524 %
||T1||/||T2|| : 0.3397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | -0.310473 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.816582 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.269931 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.269931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.064335
Printed all double excitations greater than 0.189370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2039 %
Double Excitation Contribution : 7.7961 %
||T1||/||T2|| : 3.4390
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 | 7 | | 0.955924 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | 0.070251 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | 0.070251 |
| 4 1 1 1 | 2 16 1 1 | 2 16 | 6806 | -0.069755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.192046
Printed all double excitations greater than 0.055843
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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 0.5596826372 15.2297392764
2 0.6794525309 18.4888438702
3 0.8179361817 22.2571756983
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -119.339317946809516
@@ 4 2 -119.219548053127440
@@ 4 3 -119.081064402351217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2861 %
Double Excitation Contribution (+/-): 0.0650 % / 0.6489 %
||T1||/||T2|| : 11.7927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.994492 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.017106 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.017106 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.030851 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.037840 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.026615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.016899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3540 %
Double Excitation Contribution (+/-): 0.1880 % / 98.4580 %
||T1||/||T2|| : 0.1172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.079353 |
| 3 2 | 1 1 | 19 | | 0.079353 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.846008 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.326731 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.326731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.023272
Printed all double excitations greater than 0.198641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2294 %
Double Excitation Contribution (+/-): 0.4088 % / 2.3619 %
||T1||/||T2|| : 5.9239
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 | 7 | | 0.981653 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.046498 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | 0.046498 |
| 4 1 1 1 | 2 16 1 1 | 2 16 | (-) 6806 | 0.035890 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.033529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197210
Printed all double excitations greater than 0.033290
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -119.8990005840069415
Iter. 1: Coupled cluster CC3 energy : -119.9052981323540479
Iter. 2: Coupled cluster CC3 energy : -119.9053902638552955
Iter. 3: Coupled cluster CC3 energy : -119.9055376703017401
Iter. 4: Coupled cluster CC3 energy : -119.9055565981370819
Iter. 5: Coupled cluster CC3 energy : -119.9055516912463730
Iter. 6: Coupled cluster CC3 energy : -119.9055513131017392
Iter. 7: Coupled cluster CC3 energy : -119.9055517223786751
Iter. 8: Coupled cluster CC3 energy : -119.9055516944395947
Iter. 9: Coupled cluster CC3 energy : -119.9055517012836134
CC3 energy converged to within 0.10D-07 is -119.905551701284
Final 2-norm of the CC vector function: 3.93004705D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -119.5890449272
Total RSTAR energy: -119.8990005840
Total CC3 energy: -119.9055517013
+--------------------------------------------+
! 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: 13665
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= 0.493986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2664817315 7.2513367800
2 0.3768565510 10.2547884019
3 0.4890282928 13.3071367661
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.639069969810961
@@ 1 2 -119.528695150262863
@@ 1 3 -119.416523408441506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9764 %
Double Excitation Contribution : 4.0236 %
||T1||/||T2|| : 4.8840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.972143 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.053932 |
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.079256 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.096531 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.072284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.195935
Printed all double excitations greater than 0.040118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9850 %
Double Excitation Contribution : 4.0150 %
||T1||/||T2|| : 4.8894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.970622 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.059532 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.132863 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.046291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195944
Printed all double excitations greater than 0.040075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6718 %
Double Excitation Contribution : 7.3282 %
||T1||/||T2|| : 3.5561
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 | 28 | | 0.942752 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.068734 |
| 1 1 1 1 | 5 1 2 2 | 32 28 | 524 | -0.062889 |
| 1 1 1 1 | 7 1 2 2 | 34 28 | 589 | -0.069229 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | -0.121903 |
| 1 1 1 1 | 6 1 3 2 | 60 28 | 1798 | 0.063013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.192532
Printed all double excitations greater than 0.054141
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= 0.489028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266480 7.251303
2 0.376856 10.254775
3 0.489034 13.307279
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -119.416518177473321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9764 %
Double Excitation Contribution : 4.0236 %
||T1||/||T2|| : 4.8840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.972142 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.053932 |
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.079255 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.096530 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.072284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.195935
Printed all double excitations greater than 0.040118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9850 %
Double Excitation Contribution : 4.0150 %
||T1||/||T2|| : 4.8894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.970621 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.059532 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.132862 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.046291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195944
Printed all double excitations greater than 0.040075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6759 %
Double Excitation Contribution : 7.3241 %
||T1||/||T2|| : 3.5572
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 | 28 | | 0.942777 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.068694 |
| 1 1 1 1 | 5 1 2 2 | 32 28 | 524 | -0.062869 |
| 1 1 1 1 | 7 1 2 2 | 34 28 | 589 | -0.069213 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | -0.121845 |
| 1 1 1 1 | 6 1 3 2 | 60 28 | 1798 | 0.063001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.192537
Printed all double excitations greater than 0.054126
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= 0.376856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266490 7.251564
2 0.376878 10.255371
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -119.528673738075085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0032 %
Double Excitation Contribution : 3.9968 %
||T1||/||T2|| : 4.9010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.972278 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.053378 |
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.078909 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.096239 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.072128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.195962
Printed all double excitations greater than 0.039984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9984 %
Double Excitation Contribution : 4.0016 %
||T1||/||T2|| : 4.8979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.970684 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.059442 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.132629 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.046278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195958
Printed all double excitations greater than 0.040008
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266499 7.251810
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -119.639052575005692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0265 %
Double Excitation Contribution : 3.9735 %
||T1||/||T2|| : 4.9160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.972395 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.052895 |
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.078613 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.095989 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.071989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.195986
Printed all double excitations greater than 0.039867
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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= 0.471816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2501338390 6.8064879971
2 0.3290437096 8.9537348027
3 0.4687966030 12.7566044796
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.655417862278441
@@ 1 2 -119.576507991722337
@@ 1 3 -119.436755098319793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1738 %
Double Excitation Contribution (+/-): 0.1063 % / 0.7199 %
||T1||/||T2|| : 10.9564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.972941 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.046404 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.032592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199172
Printed all double excitations greater than 0.018179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3956 %
Double Excitation Contribution (+/-): 0.0672 % / 0.5372 %
||T1||/||T2|| : 12.8237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.977052 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.040013 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.020049 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.018790 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.021199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.015549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7383 %
Double Excitation Contribution (+/-): 0.7441 % / 1.5176 %
||T1||/||T2|| : 6.5738
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 | 28 | | 0.965436 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 2 | 34 28 | (-) 589 | -0.031877 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | -0.053854 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | -0.060224 |
| 1 1 1 1 | 6 1 3 2 | 60 28 | (-) 1798 | 0.031671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197725
Printed all double excitations greater than 0.030078
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= 0.468797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250132 6.806430
2 0.329042 8.953686
3 0.468786 12.756317
Converged root to diff. 0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -119.436765663479875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1738 %
Double Excitation Contribution (+/-): 0.1063 % / 0.7199 %
||T1||/||T2|| : 10.9564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.972942 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.046404 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.032592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199172
Printed all double excitations greater than 0.018179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3956 %
Double Excitation Contribution (+/-): 0.0672 % / 0.5372 %
||T1||/||T2|| : 12.8237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.977053 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.040013 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.020049 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.018790 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.021199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.015549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7383 %
Double Excitation Contribution (+/-): 0.7441 % / 1.5176 %
||T1||/||T2|| : 6.5738
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 | 28 | | 0.965436 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 2 | 34 28 | (-) 589 | -0.031877 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | -0.053854 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | -0.060224 |
| 1 1 1 1 | 6 1 3 2 | 60 28 | (-) 1798 | 0.031671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197725
Printed all double excitations greater than 0.030078
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= 0.329042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250116 6.805997
2 0.329002 8.952613
Converged root to diff. 0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -119.576549208841499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1796 %
Double Excitation Contribution (+/-): 0.1055 % / 0.7150 %
||T1||/||T2|| : 10.9948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.972996 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.046216 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.032498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3991 %
Double Excitation Contribution (+/-): 0.0665 % / 0.5344 %
||T1||/||T2|| : 12.8614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.977046 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.039864 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.020024 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.018757 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.021197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015504
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250107 6.805754
Converged root to diff. 0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -119.655444820143046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1822 %
Double Excitation Contribution (+/-): 0.1051 % / 0.7128 %
||T1||/||T2|| : 11.0125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.973018 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.046132 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.032460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018087
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.556739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2720229863 7.4021219931
2 0.5061556580 13.7731960798
3 0.5554618185 15.1148849558
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.633528715022521
@@ 2 2 -119.399396043285094
@@ 2 3 -119.350089882833075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3128 %
Double Excitation Contribution : 5.6872 %
||T1||/||T2|| : 4.0723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.967605 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.110199 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.136411 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.079513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.194230
Printed all double excitations greater than 0.047696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5337 %
Double Excitation Contribution : 7.4663 %
||T1||/||T2|| : 3.5204
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 | 16 | | 0.936535 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.128672 |
| 2 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.077240 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.064437 |
| 1 1 2 1 | 16 22 1 1 | 61 22 | 1699 | -0.059223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.192389
Printed all double excitations greater than 0.054649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8708 %
Double Excitation Contribution : 5.1292 %
||T1||/||T2|| : 4.3007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.967244 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.116192 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.046123 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.059151 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.046123 |
| 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.059151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194803
Printed all double excitations greater than 0.045295
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= 0.555462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272023 7.402117
2 0.506155 13.773182
3 0.555463 15.114906
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -119.350089123962192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3128 %
Double Excitation Contribution : 5.6872 %
||T1||/||T2|| : 4.0723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.967605 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.110199 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.136411 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.079513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.194230
Printed all double excitations greater than 0.047696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5337 %
Double Excitation Contribution : 7.4663 %
||T1||/||T2|| : 3.5204
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 | 16 | | 0.936535 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.128672 |
| 2 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.077240 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.064437 |
| 1 1 2 1 | 16 22 1 1 | 61 22 | 1699 | -0.059223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.192389
Printed all double excitations greater than 0.054649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8708 %
Double Excitation Contribution : 5.1292 %
||T1||/||T2|| : 4.3007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.967244 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.116192 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.046124 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.059151 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.046124 |
| 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.059151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194803
Printed all double excitations greater than 0.045295
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= 0.506155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272021 7.402080
2 0.506232 13.775265
Converged root to diff. -0.000077 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -119.399320007497451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3248 %
Double Excitation Contribution : 5.6752 %
||T1||/||T2|| : 4.0768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.967668 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.110019 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.136276 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.079457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.194242
Printed all double excitations greater than 0.047645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5797 %
Double Excitation Contribution : 7.4203 %
||T1||/||T2|| : 3.5322
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 | 16 | | 0.936769 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.127814 |
| 2 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.077074 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.064077 |
| 1 1 2 1 | 16 22 1 1 | 61 22 | 1699 | -0.059104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.192437
Printed all double excitations greater than 0.054480
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272013 7.401855
Converged root to diff. 0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -119.633538526442180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3796 %
Double Excitation Contribution : 5.6204 %
||T1||/||T2|| : 4.0979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.967957 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.109164 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.135667 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.079209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.194298
Printed all double excitations greater than 0.047415
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.507597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2375222206 6.4633084026
2 0.4630443586 12.6000779490
3 0.5030550040 13.6888229927
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.668029480703296
@@ 2 2 -119.442507342652746
@@ 2 3 -119.402496697278849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2767 %
Double Excitation Contribution (+/-): 0.0740 % / 0.6494 %
||T1||/||T2|| : 11.7153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.961945 |
| 2 1 | 2 3 | 32 | | -0.233195 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027005 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.045189 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023075 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1562 %
Double Excitation Contribution (+/-): 0.0921 % / 0.7517 %
||T1||/||T2|| : 10.8406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.225548 |
| 2 1 | 2 3 | 32 | | 0.947731 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.042731 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.036966 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.022747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2573 %
Double Excitation Contribution (+/-): 0.6908 % / 2.0519 %
||T1||/||T2|| : 5.9548
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 | 16 | | 0.943647 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.064991 |
| 2 1 1 1 | 9 23 1 1 | 9 23 | (-) 1725 | -0.039142 |
| 2 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.047717 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.042062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.197238
Printed all double excitations greater than 0.033122
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= 0.503055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237519 6.463227
2 0.463043 12.600033
3 0.503040 13.688410
Converged root to diff. 0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -119.402511880091453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2767 %
Double Excitation Contribution (+/-): 0.0740 % / 0.6494 %
||T1||/||T2|| : 11.7153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.961946 |
| 2 1 | 2 3 | 32 | | -0.233190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027005 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.045189 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023075 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1562 %
Double Excitation Contribution (+/-): 0.0921 % / 0.7517 %
||T1||/||T2|| : 10.8405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.225535 |
| 2 1 | 2 3 | 32 | | 0.947726 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.042731 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.036966 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.022747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2573 %
Double Excitation Contribution (+/-): 0.6908 % / 2.0519 %
||T1||/||T2|| : 5.9549
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 | 16 | | 0.943637 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.064990 |
| 2 1 1 1 | 9 23 1 1 | 9 23 | (-) 1725 | -0.039141 |
| 2 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.047716 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.042062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.197238
Printed all double excitations greater than 0.033122
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= 0.463043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237511 6.462996
2 0.463049 12.600192
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -119.442503154851025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2780 %
Double Excitation Contribution (+/-): 0.0737 % / 0.6483 %
||T1||/||T2|| : 11.7262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.961958 |
| 2 1 | 2 3 | 32 | | -0.233178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026977 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.045157 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023062 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1578 %
Double Excitation Contribution (+/-): 0.0918 % / 0.7504 %
||T1||/||T2|| : 10.8509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.225500 |
| 2 1 | 2 3 | 32 | | 0.947737 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.042700 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.036954 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.022739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018354
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.237511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237460 6.461611
Converged root to diff. 0.000051 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -119.668091874687718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2850 %
Double Excitation Contribution (+/-): 0.0727 % / 0.6423 %
||T1||/||T2|| : 11.7838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.962032 |
| 2 1 | 2 3 | 32 | | -0.233080 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026814 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.044954 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022991 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.016912
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.556739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2720229863 7.4021219931
2 0.5061556580 13.7731960798
3 0.5554618185 15.1148849558
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.633528715022521
@@ 3 2 -119.399396043285094
@@ 3 3 -119.350089882833075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3128 %
Double Excitation Contribution : 5.6872 %
||T1||/||T2|| : 4.0723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.967605 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.110199 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.136411 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.079513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.194230
Printed all double excitations greater than 0.047696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5337 %
Double Excitation Contribution : 7.4663 %
||T1||/||T2|| : 3.5204
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 | 16 | | 0.936535 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.128672 |
| 3 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.077240 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.064437 |
| 1 1 3 1 | 10 22 1 1 | 61 22 | 1699 | -0.059223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.192389
Printed all double excitations greater than 0.054649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8708 %
Double Excitation Contribution : 5.1292 %
||T1||/||T2|| : 4.3007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.967244 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.116192 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.046123 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.059151 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.046123 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.059151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194803
Printed all double excitations greater than 0.045295
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= 0.555462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272023 7.402117
2 0.506155 13.773182
3 0.555463 15.114906
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -119.350089123962178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3128 %
Double Excitation Contribution : 5.6872 %
||T1||/||T2|| : 4.0723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.967605 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.110199 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.136411 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.079513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.194230
Printed all double excitations greater than 0.047696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5337 %
Double Excitation Contribution : 7.4663 %
||T1||/||T2|| : 3.5204
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 | 16 | | 0.936535 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.128672 |
| 3 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.077240 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.064437 |
| 1 1 3 1 | 10 22 1 1 | 61 22 | 1699 | -0.059223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.192389
Printed all double excitations greater than 0.054649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8708 %
Double Excitation Contribution : 5.1292 %
||T1||/||T2|| : 4.3007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.967244 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.116192 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.046124 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.059151 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.046124 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.059151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194803
Printed all double excitations greater than 0.045295
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= 0.506155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272021 7.402080
2 0.506232 13.775265
Converged root to diff. -0.000077 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -119.399320007497437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3248 %
Double Excitation Contribution : 5.6752 %
||T1||/||T2|| : 4.0768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.967668 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.110019 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.136276 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.079457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.194242
Printed all double excitations greater than 0.047645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5797 %
Double Excitation Contribution : 7.4203 %
||T1||/||T2|| : 3.5322
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 | 16 | | 0.936769 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.127814 |
| 3 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.077074 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.064077 |
| 1 1 3 1 | 10 22 1 1 | 61 22 | 1699 | -0.059104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.192437
Printed all double excitations greater than 0.054480
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272013 7.401855
Converged root to diff. 0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -119.633538526442166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3796 %
Double Excitation Contribution : 5.6204 %
||T1||/||T2|| : 4.0979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.967957 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.109164 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.135667 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.079209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.194298
Printed all double excitations greater than 0.047415
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.507597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2375222206 6.4633084026
2 0.4630443586 12.6000779490
3 0.5030550040 13.6888229927
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.668029480703296
@@ 3 2 -119.442507342652732
@@ 3 3 -119.402496697278849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2767 %
Double Excitation Contribution (+/-): 0.0740 % / 0.6494 %
||T1||/||T2|| : 11.7153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.961945 |
| 3 1 | 2 3 | 32 | | -0.233195 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027005 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.045189 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023075 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1562 %
Double Excitation Contribution (+/-): 0.0921 % / 0.7517 %
||T1||/||T2|| : 10.8406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.225548 |
| 3 1 | 2 3 | 32 | | 0.947731 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.042731 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.036966 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.022747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2573 %
Double Excitation Contribution (+/-): 0.6908 % / 2.0519 %
||T1||/||T2|| : 5.9548
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 | 16 | | 0.943647 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.064991 |
| 3 1 1 1 | 9 23 1 1 | 9 23 | (-) 1725 | -0.039142 |
| 3 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.047717 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.042062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.197238
Printed all double excitations greater than 0.033122
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= 0.503055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237519 6.463227
2 0.463043 12.600033
3 0.503040 13.688410
Converged root to diff. 0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -119.402511880091438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2767 %
Double Excitation Contribution (+/-): 0.0740 % / 0.6494 %
||T1||/||T2|| : 11.7153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.961946 |
| 3 1 | 2 3 | 32 | | -0.233190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027005 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.045189 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023075 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1562 %
Double Excitation Contribution (+/-): 0.0921 % / 0.7517 %
||T1||/||T2|| : 10.8405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.225535 |
| 3 1 | 2 3 | 32 | | 0.947726 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.042731 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.036966 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.022747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2573 %
Double Excitation Contribution (+/-): 0.6908 % / 2.0519 %
||T1||/||T2|| : 5.9549
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 | 16 | | 0.943637 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.064990 |
| 3 1 1 1 | 9 23 1 1 | 9 23 | (-) 1725 | -0.039141 |
| 3 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.047716 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.042062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.197238
Printed all double excitations greater than 0.033122
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= 0.463043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237511 6.462996
2 0.463049 12.600192
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -119.442503154851025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2780 %
Double Excitation Contribution (+/-): 0.0737 % / 0.6483 %
||T1||/||T2|| : 11.7262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.961958 |
| 3 1 | 2 3 | 32 | | -0.233178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026977 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.045157 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023062 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1578 %
Double Excitation Contribution (+/-): 0.0918 % / 0.7504 %
||T1||/||T2|| : 10.8509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.225500 |
| 3 1 | 2 3 | 32 | | 0.947737 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.042700 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.036954 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.022739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018354
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.237511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237460 6.461611
Converged root to diff. 0.000051 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -119.668091874687718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2850 %
Double Excitation Contribution (+/-): 0.0727 % / 0.6423 %
||T1||/||T2|| : 11.7838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.962032 |
| 3 1 | 2 3 | 32 | | -0.233080 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026814 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.044954 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022991 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.016912
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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= 0.819784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5621621069 15.2972090800
2 0.6693491414 18.2139166563
3 0.8085620819 22.0020934674
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -119.343389594353269
@@ 4 2 -119.236202559919434
@@ 4 3 -119.096989619412213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.0564 %
Double Excitation Contribution : 25.9436 %
||T1||/||T2|| : 1.6895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.859731 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.370900 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.189123 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.189123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.172112
Printed all double excitations greater than 0.101870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.7620 %
Double Excitation Contribution : 81.2380 %
||T1||/||T2|| : 0.4806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | -0.426854 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.782750 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.205428 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.205428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.086630
Printed all double excitations greater than 0.180264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.1436 %
Double Excitation Contribution : 20.8564 %
||T1||/||T2|| : 1.9480
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 | 7 | | 0.885010 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | 0.197579 |
| 3 2 1 1 | 2 1 3 2 | 32 16 | 1202 | -0.092080 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | 0.197579 |
| 3 2 1 1 | 1 2 2 3 | 16 32 | 2434 | -0.092080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.177925
Printed all double excitations greater than 0.091338
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= 0.808562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562204 15.298345
2 0.669546 18.219286
3 0.808644 22.004319
Converged root to diff. -0.000082 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -119.096907849303619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.1176 %
Double Excitation Contribution : 25.8824 %
||T1||/||T2|| : 1.6922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.860087 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.370231 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.188994 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.188994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.172183
Printed all double excitations greater than 0.101750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.7094 %
Double Excitation Contribution : 81.2906 %
||T1||/||T2|| : 0.4797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | -0.426235 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.783008 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.205822 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.205822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.086509
Printed all double excitations greater than 0.180323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.2876 %
Double Excitation Contribution : 20.7124 %
||T1||/||T2|| : 1.9565
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 | 7 | | 0.885824 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | 0.196381 |
| 3 2 1 1 | 2 1 3 2 | 32 16 | 1202 | -0.091870 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | 0.196381 |
| 3 2 1 1 | 1 2 2 3 | 16 32 | 2434 | -0.091870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.178087
Printed all double excitations greater than 0.091022
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= 0.669546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562687 15.311486
2 0.671817 18.281083
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= 0.671817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562680 15.311292
2 0.671783 18.280138
Converged root to diff. 0.000035 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -119.233768967064719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.8248 %
Double Excitation Contribution : 25.1752 %
||T1||/||T2|| : 1.7240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.864191 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.362733 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.187460 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.187460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.173003
Printed all double excitations greater than 0.100350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.1439 %
Double Excitation Contribution : 81.8561 %
||T1||/||T2|| : 0.4708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | -0.419480 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.785514 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.210675 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.210675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.085191
Printed all double excitations greater than 0.180949
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.562680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.563012 15.320333
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.563012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.563011 15.320307
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -119.342540758273529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.3092 %
Double Excitation Contribution : 24.6908 %
||T1||/||T2|| : 1.7465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.866990 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.357578 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.186311 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.186311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.173562
Printed all double excitations greater than 0.099380
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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= 0.817936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5601640172 15.2428382914
2 0.6261980355 17.0397153367
3 0.7973838228 21.6979175650
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -119.345387684128823
@@ 4 2 -119.279353665739862
@@ 4 3 -119.108167878483854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1548 %
Double Excitation Contribution (+/-): 0.0777 % / 0.7675 %
||T1||/||T2|| : 10.8313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.993857 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.020393 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.020393 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.034193 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.040214 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.027887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9007 %
Double Excitation Contribution (+/-): 0.2804 % / 98.8189 %
||T1||/||T2|| : 0.0953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.064861 |
| 3 2 | 1 1 | 19 | | 0.064861 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.858014 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.291529 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.291529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.018981
Printed all double excitations greater than 0.199097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4185 %
Double Excitation Contribution (+/-): 0.5737 % / 14.0078 %
||T1||/||T2|| : 2.4203
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 | 7 | | 0.920545 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.195108 |
| 3 2 1 1 | 1 2 3 2 | 31 17 | (-) 1279 | 0.087064 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | 0.195108 |
| 3 2 1 1 | 2 1 2 3 | 17 31 | (-) 2357 | -0.087064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.184844
Printed all double excitations greater than 0.076371
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= 0.797384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560154 15.242575
2 0.626616 17.051079
3 0.797776 21.708577
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= 0.797776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560155 15.242580
2 0.626608 17.050868
3 0.797774 21.708542
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -119.107777442466087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1548 %
Double Excitation Contribution (+/-): 0.0777 % / 0.7675 %
||T1||/||T2|| : 10.8314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.993857 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.020393 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.020393 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.034194 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.040213 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.027887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9043 %
Double Excitation Contribution (+/-): 0.2804 % / 98.8152 %
||T1||/||T2|| : 0.0955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.064987 |
| 3 2 | 1 1 | 19 | | 0.064987 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.857849 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.291999 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.291999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.019019
Printed all double excitations greater than 0.199094
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7574 %
Double Excitation Contribution (+/-): 0.5714 % / 13.6713 %
||T1||/||T2|| : 2.4538
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 | 7 | | 0.922360 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.191852 |
| 3 2 1 1 | 1 2 3 2 | 31 17 | (-) 1279 | 0.086066 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | 0.191852 |
| 3 2 1 1 | 2 1 2 3 | 17 31 | (-) 2357 | -0.086066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.185211
Printed all double excitations greater than 0.075479
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= 0.626608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560150 15.242456
2 0.629767 17.136845
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= 0.629767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560151 15.242492
2 0.629714 17.135398
Converged root to diff. 0.000053 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -119.275837410433795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1621 %
Double Excitation Contribution (+/-): 0.0769 % / 0.7610 %
||T1||/||T2|| : 10.8786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.993893 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.020263 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.020263 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.033998 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.040073 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.027819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199160
Printed all double excitations greater than 0.018308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9292 %
Double Excitation Contribution (+/-): 0.2767 % / 98.7941 %
||T1||/||T2|| : 0.0968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.065851 |
| 3 2 | 1 1 | 19 | | 0.065851 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.856623 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.295532 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.295532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.019279
Printed all double excitations greater than 0.199069
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.560151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560151 15.242495
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -119.345400290126634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1652 %
Double Excitation Contribution (+/-): 0.0766 % / 0.7582 %
||T1||/||T2|| : 10.8991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.993908 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.020164 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.020164 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.033917 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.040019 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.027793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199163
Printed all double excitations greater than 0.018273
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -119.5890449272
Total MP2 energy: -119.8878333234
Total CC2 energy: -119.8893302583
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2668092 | 7.26025 | 58557.854 | 97.80 |
| ^1A1 | 2 | 0.3817507 | 10.38796 | 83784.583 | 98.06 |
| ^1A1 | 3 | 0.4847615 | 13.19103 | 106392.851 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2486005 | 6.76476 | 54561.503 | 99.52 |
| ^3A1 | 2 | 0.3268210 | 8.89325 | 71728.919 | 99.68 |
| ^3A1 | 3 | 0.4655979 | 12.66956 | 102186.924 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2749481 | 7.48172 | 60344.129 | 97.02 |
| ^1B1 | 2 | 0.5030342 | 13.68826 | 110403.253 | 95.02 |
| ^1B1 | 3 | 0.5593194 | 15.21986 | 122756.426 | 98.04 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2361383 | 6.42565 | 51826.370 | 99.63 |
| ^3B1 | 2 | 0.4627787 | 12.59285 | 101568.193 | 99.61 |
| ^3B1 | 3 | 0.5012001 | 13.63835 | 110000.703 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2749481 | 7.48172 | 60344.129 | 97.02 |
| ^1B2 | 2 | 0.5030342 | 13.68826 | 110403.253 | 95.02 |
| ^1B2 | 3 | 0.5593194 | 15.21986 | 122756.426 | 98.04 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2361383 | 6.42565 | 51826.370 | 99.63 |
| ^3B2 | 2 | 0.4627787 | 12.59285 | 101568.193 | 99.61 |
| ^3B2 | 3 | 0.5012001 | 13.63835 | 110000.703 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5871264 | 15.97652 | 128859.360 | 96.36 |
| ^1A2 | 2 | 0.8205668 | 22.32876 | 180093.589 | 95.26 |
| ^1A2 | 3 | 0.9781257 | 26.61616 | 214673.783 | 1.91 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5610351 | 15.26654 | 123132.962 | 99.66 |
| ^3A2 | 2 | 0.8211264 | 22.34399 | 180216.412 | 98.37 |
| ^3A2 | 3 | 0.9748019 | 26.52571 | 213944.287 | 3.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -119.6225210403
2 ^1A1 -119.5075796060
3 ^1A1 -119.4045687550
1 ^3A1 -119.6407297576
2 ^3A1 -119.5625092530
3 ^3A1 -119.4237323685
1 ^1B1 -119.6143821740
2 ^1B1 -119.3862960177
3 ^1B1 -119.3300108198
1 ^3B1 -119.6531919398
2 ^3B1 -119.4265515137
3 ^3B1 -119.3881301748
1 ^1B2 -119.6143821740
2 ^1B2 -119.3862960177
3 ^1B2 -119.3300108198
1 ^3B2 -119.6531919398
2 ^3B2 -119.4265515137
3 ^3B2 -119.3881301748
1 ^1A2 -119.3022038103
2 ^1A2 -119.0687634820
3 ^1A2 -118.9112045259
1 ^3A2 -119.3282951962
2 ^3A2 -119.0682038581
3 ^3A2 -118.9145283509
Total SCF energy: -119.5890449272
Total RSTAR energy: -119.8893302583
Total CCSD energy: -119.8990005840
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2665910 | 7.25431 | 58509.963 | 96.62 |
| ^1A1 | 2 | 0.3778780 | 10.28258 | 82934.634 | 96.36 |
| ^1A1 | 3 | 0.4939864 | 13.44205 | 108417.476 | 94.82 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2495144 | 6.78963 | 54762.091 | 99.30 |
| ^3A1 | 2 | 0.3279002 | 8.92262 | 71965.784 | 99.47 |
| ^3A1 | 3 | 0.4718158 | 12.83876 | 103551.598 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2721707 | 7.40614 | 59734.559 | 95.03 |
| ^1B1 | 2 | 0.5110373 | 13.90603 | 112159.725 | 94.71 |
| ^1B1 | 3 | 0.5567386 | 15.14963 | 122190.002 | 96.16 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2365735 | 6.43749 | 51921.888 | 99.37 |
| ^3B1 | 2 | 0.4628108 | 12.59372 | 101575.219 | 99.30 |
| ^3B1 | 3 | 0.5075973 | 13.81243 | 111404.731 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2721707 | 7.40614 | 59734.559 | 95.03 |
| ^1B2 | 2 | 0.5110373 | 13.90603 | 112159.725 | 94.71 |
| ^1B2 | 3 | 0.5567386 | 15.14963 | 122190.002 | 96.16 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2365735 | 6.43749 | 51921.888 | 99.37 |
| ^3B2 | 2 | 0.4628108 | 12.59372 | 101575.219 | 99.30 |
| ^3B2 | 3 | 0.5075973 | 13.81243 | 111404.731 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5700786 | 15.51263 | 125117.794 | 84.76 |
| ^1A2 | 2 | 0.7161422 | 19.48722 | 157175.044 | 10.35 |
| ^1A2 | 3 | 0.8197842 | 22.30746 | 179921.840 | 92.20 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5596826 | 15.22974 | 122836.139 | 99.29 |
| ^3A2 | 2 | 0.6794525 | 18.48884 | 149122.592 | 1.35 |
| ^3A2 | 3 | 0.8179362 | 22.25718 | 179516.240 | 97.23 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -119.6324095742
2 ^1A1 -119.5211225849
3 ^1A1 -119.4050142101
1 ^3A1 -119.6494861363
2 ^3A1 -119.5711003423
3 ^3A1 -119.4271847831
1 ^1B1 -119.6268299039
2 ^1B1 -119.3879632723
3 ^1B1 -119.3422619658
1 ^3B1 -119.6624270532
2 ^3B1 -119.4361898271
3 ^3B1 -119.3914032761
1 ^1B2 -119.6268299039
2 ^1B2 -119.3879632723
3 ^1B2 -119.3422619658
1 ^3B2 -119.6624270532
2 ^3B2 -119.4361898271
3 ^3B2 -119.3914032761
1 ^1A2 -119.3289219646
2 ^1A2 -119.1828583824
3 ^1A2 -119.0792163550
1 ^3A2 -119.3393179468
2 ^3A2 -119.2195480531
3 ^3A2 -119.0810644024
Total SCF energy: -119.5890449272
Total RSTAR energy: -119.8990005840
Total CC3 energy: -119.9055517013
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2664991 | 7.25181 | 58489.797 | 96.03 |
| ^1A1 | 2 | 0.3768780 | 10.25537 | 82715.151 | 96.00 |
| ^1A1 | 3 | 0.4890335 | 13.30728 | 107330.451 | 92.68 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2501069 | 6.80575 | 54892.115 | 99.18 |
| ^3A1 | 2 | 0.3290025 | 8.95261 | 72207.700 | 99.40 |
| ^3A1 | 3 | 0.4687860 | 12.75632 | 102886.642 | 97.74 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2720132 | 7.40186 | 59699.991 | 94.38 |
| ^1B1 | 2 | 0.5062317 | 13.77527 | 111105.013 | 92.58 |
| ^1B1 | 3 | 0.5554626 | 15.11491 | 121909.943 | 94.87 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2374598 | 6.46161 | 52116.407 | 99.28 |
| ^3B1 | 2 | 0.4630485 | 12.60019 | 101627.408 | 99.16 |
| ^3B1 | 3 | 0.5030398 | 13.68841 | 110404.478 | 97.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2720132 | 7.40186 | 59699.991 | 94.38 |
| ^1B2 | 2 | 0.5062317 | 13.77527 | 111105.013 | 92.58 |
| ^1B2 | 3 | 0.5554626 | 15.11491 | 121909.943 | 94.87 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2374598 | 6.46161 | 52116.407 | 99.28 |
| ^3B2 | 2 | 0.4630485 | 12.60019 | 101627.408 | 99.16 |
| ^3B2 | 3 | 0.5030398 | 13.68841 | 110404.478 | 97.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5630109 | 15.32031 | 123566.618 | 75.31 |
| ^1A2 | 2 | 0.6717827 | 18.28014 | 147439.267 | 18.14 |
| ^1A2 | 3 | 0.8086439 | 22.00432 | 177476.810 | 79.29 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5601514 | 15.24250 | 122939.023 | 99.17 |
| ^3A2 | 2 | 0.6297143 | 17.13540 | 138206.311 | 0.93 |
| ^3A2 | 3 | 0.7977743 | 21.70854 | 175091.210 | 85.76 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -119.6390525750
2 ^1A1 -119.5286737381
3 ^1A1 -119.4165181775
1 ^3A1 -119.6554448201
2 ^3A1 -119.5765492088
3 ^3A1 -119.4367656635
1 ^1B1 -119.6335385264
2 ^1B1 -119.3993200075
3 ^1B1 -119.3500891240
1 ^3B1 -119.6680918747
2 ^3B1 -119.4425031549
3 ^3B1 -119.4025118801
1 ^1B2 -119.6335385264
2 ^1B2 -119.3993200075
3 ^1B2 -119.3500891240
1 ^3B2 -119.6680918747
2 ^3B2 -119.4425031549
3 ^3B2 -119.4025118801
1 ^1A2 -119.3425407583
2 ^1A2 -119.2337689671
3 ^1A2 -119.0969078493
1 ^3A2 -119.3454002901
2 ^3A2 -119.2758374104
3 ^3A2 -119.1077774425
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 8903.245 931.174
Date and time (Linux) : Wed Oct 9 16:13:50 2019
Host name : nazare062.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 28 minutes 24 seconds
Total wall time used in DALTON: 15 minutes 31 seconds
Date and time (Linux) : Wed Oct 9 16:13:50 2019
Host name : nazare062.cluster
Reference in New Issue Copy Permalink