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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 15:12:32 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/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=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.800
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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
----------------------------
8 : 0.00000000 0.00000000 0.77156869 Isotope 1
6 : 0.00000000 0.00000000 -1.02843131 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f]
O 1 8.0000 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
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0284313062
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7715686938
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.220586 0.000000 1.000000 0.000000
IC 6.220586 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 81242.99 MHz ( 2.709974 cm-1)
@ Nuclear repulsion energy : 26.666666666667 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C pz 7
6 C pz 10
7 C pz 13
8 C dxx 14
9 C dyy 17
10 C dzz 19
11 C dxx 20
12 C dyy 23
13 C dzz 25
14 C fxxz 28
15 C fyyz 33
16 C fzzz 35
17 O s 36
18 O s 37
19 O s 38
20 O s 39
21 O pz 42
22 O pz 45
23 O pz 48
24 O dxx 49
25 O dyy 52
26 O dzz 54
27 O dxx 55
28 O dyy 58
29 O dzz 60
30 O fxxz 63
31 O fyyz 68
32 O fzzz 70
Symmetry B1 ( 2)
33 C px 5
34 C px 8
35 C px 11
36 C dxz 16
37 C dxz 22
38 C fxxx 26
39 C fxyy 29
40 C fxzz 31
41 O px 40
42 O px 43
43 O px 46
44 O dxz 51
45 O dxz 57
46 O fxxx 61
47 O fxyy 64
48 O fxzz 66
Symmetry B2 ( 3)
49 C py 6
50 C py 9
51 C py 12
52 C dyz 18
53 C dyz 24
54 C fxxy 27
55 C fyyy 32
56 C fyzz 34
57 O py 41
58 O py 44
59 O py 47
60 O dyz 53
61 O dyz 59
62 O fxxy 62
63 O fyyy 67
64 O fyzz 69
Symmetry A2 ( 4)
65 C dxy 15
66 C dxy 21
67 C fxyz 30
68 O dxy 50
69 O dxy 56
70 O 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 0.00196171 0.00498618 0.01663210
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 0.62 seconds
Total CPU time used in HERMIT: 0.65 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
-20.690547 -11.364354 -1.650955 -0.788165 -0.419139
-0.091740
Huckel EWMO eigenvalues for symmetry : 2
-0.756430 -0.266670
Huckel EWMO eigenvalues for symmetry : 3
-0.756430 -0.266670
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:12:32 2019
Host name : nazare079.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 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 0.22 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -112.240848414 3.17D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.999704
@ MULPOP C 0.24; O -0.24;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.666914161 8.23D-01 -4.26D-01 5 1 1 0
Virial theorem: -V/T = 1.979407
@ MULPOP C -0.05; O 0.05;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.690092999 1.83D-01 -2.32D-02 5 1 1 0
Virial theorem: -V/T = 1.989211
@ MULPOP C -0.17; O 0.17;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -112.692240694 8.61D-02 -2.15D-03 5 1 1 0
Virial theorem: -V/T = 1.987839
@ MULPOP C -0.15; O 0.15;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.692588354 1.66D-02 -3.48D-04 5 1 1 0
Virial theorem: -V/T = 1.988564
@ MULPOP C -0.18; O 0.18;
-----------------------------------------------------------------------------
@ 6 -112.692608465 1.97D-03 -2.01D-05 5 1 1 0
Virial theorem: -V/T = 1.988483
@ MULPOP C -0.18; O 0.18;
-----------------------------------------------------------------------------
@ 7 -112.692608846 1.79D-04 -3.82D-07 5 1 1 0
Virial theorem: -V/T = 1.988495
@ MULPOP C -0.18; O 0.18;
-----------------------------------------------------------------------------
@ 8 -112.692608850 2.88D-05 -3.62D-09 5 1 1 0
Virial theorem: -V/T = 1.988495
@ MULPOP C -0.18; O 0.18;
-----------------------------------------------------------------------------
@ 9 -112.692608850 4.90D-06 -9.98D-11 5 1 1 0
Virial theorem: -V/T = 1.988495
@ MULPOP C -0.18; O 0.18;
-----------------------------------------------------------------------------
@ 10 -112.692608850 9.07D-07 -1.96D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -112.692608849986 9.07D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.65214594 -11.28199361 -1.64647097 -0.81895206 -0.52808575
0.26492399 0.34180062 0.65253508 0.82213690 0.95788929
1.10205685 1.25865010 1.81862329 1.82103783 2.34053332
2.78557023 3.06072195 3.23140390 3.30250370 3.52521049
3.94713056 5.50293703 5.87001694 6.23662177 6.76439893
2 B1 -0.72867579 0.19958253 0.44082871 0.78114300 1.13371771
1.85284690 2.27237826 2.92954033 3.31739544 3.47085965
3.89687507 4.48623759 5.54768375 6.92632241 7.40863710
7.83743772
3 B2 -0.72867579 0.19958253 0.44082871 0.78114300 1.13371771
1.85284690 2.27237826 2.92954033 3.31739544 3.47085965
3.89687507 4.48623759 5.54768375 6.92632241 7.40863710
7.83743772
4 A2 0.82213690 1.81862329 3.23140390 3.30250370 6.23662177
6.76439893
E(LUMO) : 0.19958253 au (symmetry 3)
- E(HOMO) : -0.52808575 au (symmetry 1)
------------------------------------------
gap : 0.72766829 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.392 0.079
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.692608849986
@ Nuclear repulsion: 26.666666666667
@ Electronic energy: -139.359275516653
@ Final gradient norm: 0.000000907133
Date and time (Linux) : Wed Oct 9 15:12:32 2019
Host name : nazare079.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0005 0.9981 -0.0455 -0.0149 0.0106 0.1228 -0.0016
2 C :s 0.0015 0.0012 0.4556 0.4218 0.6564 0.2900 0.3286
3 C :s 0.0005 0.0066 -0.0086 0.0006 -0.0147 -0.3313 0.7726
4 C :s 0.0010 -0.0046 -0.1380 -0.1684 0.2591 3.6309 -2.5022
5 C :pz 0.0013 0.0150 0.4694 0.3192 -0.7247 0.1151 -0.2780
6 C :pz -0.0006 -0.0084 -0.1128 -0.0732 0.1010 0.3839 -0.3582
7 C :pz 0.0003 -0.0047 -0.1483 -0.1301 0.1308 1.7097 1.4812
8 C :dxx -0.0000 -0.0005 -0.0098 -0.0059 0.0069 -0.0419 0.1058
9 C :dyy -0.0000 -0.0005 -0.0098 -0.0059 0.0069 -0.0419 0.1058
10 C :dzz -0.0003 0.0020 0.0226 0.0140 -0.0127 -0.0356 0.0644
11 C :dxx 0.0001 0.0012 -0.0126 -0.0026 0.0029 -0.3073 0.6129
12 C :dyy 0.0001 0.0012 -0.0126 -0.0026 0.0029 -0.3073 0.6129
13 C :dzz -0.0002 0.0018 0.0125 0.0070 -0.0128 -0.1345 0.7029
14 C :fxxz 0.0002 0.0003 -0.0005 -0.0010 -0.0012 -0.0117 0.0238
15 C :fyyz 0.0002 0.0003 -0.0005 -0.0010 -0.0012 -0.0117 0.0238
16 C :fzzz -0.0001 0.0008 0.0063 0.0035 -0.0040 0.0076 0.0278
17 O :s 0.9953 -0.0037 -0.0350 -0.0178 0.0079 -0.0257 0.0258
18 O :s -0.0136 -0.0052 0.7435 -0.5021 -0.1142 -0.3511 -0.0108
19 O :s 0.0071 0.0005 -0.0127 -0.0096 0.0032 0.2127 0.0738
20 O :s -0.0036 0.0007 -0.1508 -0.1200 -0.0383 -3.5045 -1.4957
21 O :pz -0.0056 -0.0048 -0.3541 -0.8562 0.2605 -0.0875 0.1160
22 O :pz 0.0045 0.0064 0.1154 0.1008 -0.0514 0.0875 -0.1777
23 O :pz 0.0027 0.0021 0.1146 0.1045 -0.0236 0.5045 0.2394
24 O :dxx 0.0009 0.0002 -0.0017 -0.0038 0.0015 0.0224 0.0069
25 O :dyy 0.0009 0.0002 -0.0017 -0.0038 0.0015 0.0224 0.0069
26 O :dzz 0.0016 0.0008 0.0101 0.0075 -0.0043 0.0192 -0.0002
27 O :dxx 0.0026 0.0001 -0.0101 -0.0143 0.0083 0.1880 0.0502
28 O :dyy 0.0026 0.0001 -0.0101 -0.0143 0.0083 0.1880 0.0502
29 O :dzz 0.0022 -0.0011 -0.0019 -0.0040 0.0021 0.1374 0.1093
Orbital 8 9 10 11 12 13 14
1 C :s -0.3119 0.0000 0.1413 0.2900 -0.3814 -0.0000 0.0175
2 C :s -1.2781 0.0000 0.5171 1.1542 -2.3482 -0.0000 -0.3708
3 C :s -0.6836 -0.0000 -0.5340 0.7697 1.9905 0.0000 0.9030
4 C :s 1.4336 0.0000 2.4410 1.8399 -2.1842 0.0000 0.0789
5 C :pz -0.0637 0.0000 -0.0584 0.2285 0.3463 -0.0000 -1.7526
6 C :pz -0.8473 -0.0000 -0.7065 0.8689 1.1569 0.0000 2.2355
7 C :pz 0.3300 -0.0000 1.5815 1.6187 0.5772 -0.0000 0.3126
8 C :dxx -0.0458 0.0147 -0.0682 0.0497 0.2382 -0.0213 -0.0017
9 C :dyy -0.0458 -0.0147 -0.0682 0.0497 0.2382 0.0213 -0.0017
10 C :dzz -0.0624 -0.0000 -0.0417 0.1633 0.2638 0.0000 0.2975
11 C :dxx -0.4289 -0.4919 -0.6995 0.6549 1.4180 0.2654 0.6340
12 C :dyy -0.4289 0.4919 -0.6995 0.6549 1.4180 -0.2654 0.6340
13 C :dzz -0.4632 -0.0000 0.4506 0.3270 2.0374 -0.0000 -0.3356
14 C :fxxz 0.0343 -0.0152 0.0455 -0.0763 -0.0183 -0.0381 -0.1974
15 C :fyyz 0.0343 0.0152 0.0455 -0.0763 -0.0183 0.0381 -0.1974
16 C :fzzz 0.0641 0.0000 0.1214 -0.0258 0.0045 -0.0000 -0.1918
17 O :s -0.0533 -0.0000 -0.0696 0.2006 -0.0781 0.0000 0.1806
18 O :s -0.0052 -0.0000 0.1073 0.9736 -0.2289 0.0000 0.9457
19 O :s 0.2010 0.0000 0.1321 1.3177 -0.1117 -0.0000 0.6937
20 O :s 0.6451 0.0000 -2.9489 -11.1445 -3.0245 0.0000 -3.7876
21 O :pz 0.1914 0.0000 -0.2882 0.3287 -0.1556 -0.0000 -0.3828
22 O :pz 0.7808 -0.0000 0.3074 -0.3038 0.3401 -0.0000 -0.7304
23 O :pz -2.4138 -0.0000 -0.3750 2.3829 1.2601 -0.0000 2.0071
24 O :dxx 0.0320 -0.0079 0.0201 0.1084 0.0002 0.0054 0.0650
25 O :dyy 0.0320 0.0079 0.0201 0.1084 0.0002 -0.0054 0.0650
26 O :dzz 0.0104 -0.0000 0.0156 0.1010 -0.0237 -0.0000 0.0151
27 O :dxx 0.1505 -0.0330 0.1256 1.0073 -0.0768 -0.5249 0.7040
28 O :dyy 0.1505 0.0330 0.1256 1.0073 -0.0768 0.5249 0.7040
29 O :dzz 0.2386 -0.0000 0.1829 1.0593 -0.1624 -0.0000 -0.0678
30 O :fxxz -0.0450 -0.0020 0.0062 0.0188 -0.0219 0.0021 0.0170
31 O :fyyz -0.0450 0.0020 0.0062 0.0188 -0.0219 -0.0021 0.0170
32 O :fzzz -0.0681 -0.0000 -0.0233 0.0484 -0.0089 -0.0000 0.1011
Orbital 15
1 C :s -0.5915
2 C :s -2.5184
3 C :s -2.1557
4 C :s 0.8100
5 C :pz 0.9490
6 C :pz -5.7325
7 C :pz -0.9329
8 C :dxx -0.2380
9 C :dyy -0.2380
10 C :dzz -0.2005
11 C :dxx -0.6809
12 C :dyy -0.6809
13 C :dzz -1.7104
14 C :fxxz 0.1335
15 C :fyyz 0.1335
16 C :fzzz 0.2340
17 O :s 0.0351
18 O :s 0.0395
19 O :s 0.3177
20 O :s 6.3149
21 O :pz -1.3097
22 O :pz 0.5804
23 O :pz -2.5630
24 O :dxx 0.0247
25 O :dyy 0.0247
26 O :dzz 0.0433
27 O :dxx 0.0986
28 O :dyy 0.0986
29 O :dzz 0.9185
30 O :fxxz -0.0626
31 O :fyyz -0.0626
32 O :fzzz -0.1580
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.5248 -0.5559 0.2920 0.3202 -0.2933 -4.2796 1.5690
2 C :px -0.0680 0.2870 1.6806 -0.3100 -0.2693 7.3021 -0.6531
3 C :px -0.1196 -0.9546 -1.0691 -1.3118 -0.3925 0.7305 0.1750
4 C :dxz 0.0378 0.0212 0.0284 -0.0581 -0.0322 0.0679 -0.0227
5 C :dxz 0.0390 -0.0458 0.0076 -0.7124 -1.6664 0.6612 1.3375
6 C :fxxx -0.0003 -0.0262 -0.1104 0.0170 0.0001 -0.4890 0.1042
7 C :fxyy -0.0003 -0.0262 -0.1104 0.0170 0.0001 -0.4890 0.1042
8 C :fxzz 0.0092 -0.0299 -0.0993 -0.0819 -0.1159 -0.3768 0.3304
9 O :px 0.8047 0.5111 -0.1383 -0.3609 0.0578 -0.0371 -0.3431
10 O :px -0.0234 -0.1081 0.0835 -0.8604 1.2958 -0.3936 -0.0496
11 O :px -0.0580 0.5052 -0.3954 2.3789 0.7643 -0.6770 -1.4153
12 O :dxz -0.0169 0.0070 -0.0219 0.0242 0.0264 0.0035 0.0041
13 O :dxz -0.0299 -0.0169 -0.0028 -0.2519 -0.2139 0.5434 1.6650
14 O :fxxx 0.0008 0.0100 -0.0083 0.0640 -0.0722 0.0189 -0.0274
15 O :fxyy 0.0008 0.0100 -0.0083 0.0640 -0.0722 0.0189 -0.0274
16 O :fxzz 0.0065 0.0112 -0.0143 0.0897 -0.0466 -0.0694 -0.0746
Orbital 8 9 10 11
1 C :px -0.0000 0.0791 0.0169 -1.0950
2 C :px 0.0000 -0.2917 -1.2987 6.7511
3 C :px 0.0000 0.2453 -0.2029 -0.4408
4 C :dxz 0.0000 -0.6708 -0.3145 -0.0631
5 C :dxz -0.0000 1.0837 -0.1658 0.2643
6 C :fxxx -0.2021 -0.0075 0.2996 -0.9447
7 C :fxyy 0.6063 -0.0075 0.2996 -0.9447
8 C :fxzz -0.0000 0.7246 -0.3194 -0.8658
9 O :px 0.0000 1.1797 3.2816 1.4091
10 O :px 0.0000 -2.4900 -4.5855 -2.1997
11 O :px -0.0000 -0.6548 -0.1059 -0.3657
12 O :dxz 0.0000 0.0552 0.0238 0.0127
13 O :dxz -0.0000 0.1865 -0.2899 0.0177
14 O :fxxx -0.0108 0.1370 0.3369 0.1419
15 O :fxyy 0.0325 0.1370 0.3369 0.1419
16 O :fxzz 0.0000 0.0239 0.4596 0.1326
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.5248 -0.5559 0.2920 0.3202 -0.2933 -4.2796 1.5690
2 C :py -0.0680 0.2870 1.6806 -0.3100 -0.2693 7.3021 -0.6531
3 C :py -0.1196 -0.9546 -1.0691 -1.3118 -0.3925 0.7305 0.1750
4 C :dyz 0.0378 0.0212 0.0284 -0.0581 -0.0322 0.0679 -0.0227
5 C :dyz 0.0390 -0.0458 0.0076 -0.7124 -1.6664 0.6612 1.3375
6 C :fxxy -0.0003 -0.0262 -0.1104 0.0170 0.0001 -0.4890 0.1042
7 C :fyyy -0.0003 -0.0262 -0.1104 0.0170 0.0001 -0.4890 0.1042
8 C :fyzz 0.0092 -0.0299 -0.0993 -0.0819 -0.1159 -0.3768 0.3304
9 O :py 0.8047 0.5111 -0.1383 -0.3609 0.0578 -0.0371 -0.3431
10 O :py -0.0234 -0.1081 0.0835 -0.8604 1.2958 -0.3936 -0.0496
11 O :py -0.0580 0.5052 -0.3954 2.3789 0.7643 -0.6770 -1.4153
12 O :dyz -0.0169 0.0070 -0.0219 0.0242 0.0264 0.0035 0.0041
13 O :dyz -0.0299 -0.0169 -0.0028 -0.2519 -0.2139 0.5434 1.6650
14 O :fxxy 0.0008 0.0100 -0.0083 0.0640 -0.0722 0.0189 -0.0274
15 O :fyyy 0.0008 0.0100 -0.0083 0.0640 -0.0722 0.0189 -0.0274
16 O :fyzz 0.0065 0.0112 -0.0143 0.0897 -0.0466 -0.0694 -0.0746
Orbital 8 9 10 11
1 C :py -0.0000 0.0791 0.0169 -1.0950
2 C :py -0.0000 -0.2917 -1.2987 6.7511
3 C :py 0.0000 0.2453 -0.2029 -0.4408
4 C :dyz -0.0000 -0.6708 -0.3145 -0.0631
5 C :dyz -0.0000 1.0837 -0.1658 0.2643
6 C :fxxy 0.6063 -0.0075 0.2996 -0.9447
7 C :fyyy -0.2021 -0.0075 0.2996 -0.9447
8 C :fyzz -0.0000 0.7246 -0.3194 -0.8658
9 O :py 0.0000 1.1797 3.2816 1.4091
10 O :py 0.0000 -2.4900 -4.5855 -2.1997
11 O :py -0.0000 -0.6548 -0.1059 -0.3657
12 O :dyz 0.0000 0.0552 0.0238 0.0127
13 O :dyz -0.0000 0.1865 -0.2899 0.0177
14 O :fxxy 0.0325 0.1370 0.3369 0.1419
15 O :fyyy -0.0108 0.1370 0.3369 0.1419
16 O :fyzz 0.0000 0.0239 0.4596 0.1326
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy -0.0293 0.0426 -1.1193 0.2683 0.3764 0.1026
2 C :dxy 0.9839 -0.5307 0.4970 -0.3967 0.0553 0.2169
3 C :fxyz 0.0303 0.0761 -0.2331 -1.1266 0.5599 0.2715
4 O :dxy 0.0157 -0.0107 -0.0343 -0.0185 -0.3909 1.1129
5 O :dxy 0.0659 1.0499 0.2249 0.6881 -0.1711 -0.8032
6 O :fxyz 0.0040 -0.0041 0.0964 -0.0137 1.0769 0.4449
Total CPU time used in SIRIUS : 0.44 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:12:32 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6521
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2820
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 : -113.0231359365625252
Iter. 1: Coupled cluster CC2 energy : -113.0229929506963771
Iter. 2: Coupled cluster CC2 energy : -113.0261494563448537
Iter. 3: Coupled cluster CC2 energy : -113.0267507306476915
Iter. 4: Coupled cluster CC2 energy : -113.0266558115774842
Iter. 5: Coupled cluster CC2 energy : -113.0266512212876648
Iter. 6: Coupled cluster CC2 energy : -113.0266538238999203
Iter. 7: Coupled cluster CC2 energy : -113.0266538071732612
Iter. 8: Coupled cluster CC2 energy : -113.0266537442089145
Iter. 9: Coupled cluster CC2 energy : -113.0266537466023493
CC2 energy converged to within 0.10D-07 is -113.026653746602
Final 2-norm of the CC vector function: 5.40063359D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6926088500
Total MP2 energy: -113.0231359366
Total CC2 energy: -113.0266537466
+--------------------------------------------+
! 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. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5054021040 13.7526908338
2 0.5412611708 14.7284656752
3 0.5814097471 15.8209640129
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.521251642554702
@@ 1 2 -112.485392575851307
@@ 1 3 -112.445243999459677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3537 %
Double Excitation Contribution : 3.6463 %
||T1||/||T2|| : 5.1406
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 | | 0.963296 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.061461 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.067520 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.047375 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.064422 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.047375 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.064422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.196320
Printed all double excitations greater than 0.038190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2897 %
Double Excitation Contribution : 2.7103 %
||T1||/||T2|| : 5.9914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.656728 |
| 2 2 | 2 1 | 83 | | 0.215253 |
| 3 3 | 1 1 | 97 | | 0.656733 |
| 3 3 | 2 1 | 98 | | -0.215268 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.046428 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.046424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197271
Printed all double excitations greater than 0.032926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4495 %
Double Excitation Contribution : 2.5505 %
||T1||/||T2|| : 6.1813
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 | | 0.946929 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.078931 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.041536 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.041537 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.036313 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.036313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.197433
Printed all double excitations greater than 0.031940
--------------------------
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. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4668389667 12.7033344880
2 0.4749078629 12.9229003222
3 0.5011485347 13.6369453232
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.559814779866755
@@ 1 2 -112.551745883683793
@@ 1 3 -112.525505211930337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2958 %
Double Excitation Contribution (+/-): 0.2850 % / 0.4192 %
||T1||/||T2|| : 11.8745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.625470 |
| 2 2 | 2 1 | 83 | | -0.251781 |
| 3 3 | 1 1 | 97 | | 0.625463 |
| 3 3 | 2 1 | 98 | | -0.251776 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.028896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0815 %
Double Excitation Contribution (+/-): 0.2606 % / 0.6579 %
||T1||/||T2|| : 10.3865
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 | | 0.945604 |
| 1 1 | 2 3 | 56 | | -0.245835 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.027323 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.021682 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.020357 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (+) 3458 | 0.019567 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.028600 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.020357 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (+) 4808 | 0.019567 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.028600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2110 %
Double Excitation Contribution (+/-): 0.1906 % / 0.5983 %
||T1||/||T2|| : 11.2137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.649691 |
| 2 2 | 2 1 | 83 | | 0.237354 |
| 3 3 | 1 1 | 97 | | 0.649683 |
| 3 3 | 2 1 | 98 | | -0.237346 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.035444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199209
Printed all double excitations greater than 0.017765
*******************************************************************************
--------------------------
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. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3905797974 10.6282169331
2 0.5904375868 16.0666240256
3 0.6113778212 16.6364367908
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.636073949152603
@@ 2 2 -112.436216159831659
@@ 2 3 -112.415275925376633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5958 %
Double Excitation Contribution : 3.4042 %
||T1||/||T2|| : 5.3268
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 | | 0.939857 |
| 2 1 | 2 3 | 32 | | -0.206236 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.047706 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.043121 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.046936 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.056147 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.037818 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.041375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.196566
Printed all double excitations greater than 0.036901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9169 %
Double Excitation Contribution : 5.0831 %
||T1||/||T2|| : 4.3212
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 | | 0.836476 |
| 2 1 | 2 2 | 17 | | -0.242596 |
| 2 1 | 1 3 | 31 | | 0.217152 |
| 2 1 | 2 3 | 32 | | 0.352296 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.089029 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.074608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.194851
Printed all double excitations greater than 0.045091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7595 %
Double Excitation Contribution : 3.2405 %
||T1||/||T2|| : 5.4643
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 | | -0.380687 |
| 2 1 | 2 3 | 32 | | 0.886774 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.047828 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.037950 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.066809 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.038823 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.039795 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.039590 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.037651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196733
Printed all double excitations greater than 0.036003
*******************************************************************************
--------------------------
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. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2970563060 8.0833132737
2 0.5445738945 14.8186094726
3 0.5825760585 15.8527009596
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.729597440633313
@@ 2 2 -112.482079852150974
@@ 2 3 -112.444077688094140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4081 %
Double Excitation Contribution (+/-): 0.1463 % / 0.4457 %
||T1||/||T2|| : 12.9593
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 | | 0.924474 |
| 2 1 | 2 3 | 32 | | -0.341855 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.015831 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018297 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.019613 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.015786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.015387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4813 %
Double Excitation Contribution (+/-): 0.4510 % / 1.0676 %
||T1||/||T2|| : 8.0528
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 | | 0.920224 |
| 2 1 | 2 2 | 17 | | -0.322280 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.035119 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.033374 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.041244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198476
Printed all double excitations greater than 0.024647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2266 %
Double Excitation Contribution (+/-): 0.1902 % / 0.5832 %
||T1||/||T2|| : 11.3272
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 | | 0.341562 |
| 2 1 | 2 3 | 32 | | 0.918617 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (+) 3413 | 0.020187 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.025522 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.021503 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.023466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199225
Printed all double excitations greater than 0.017588
*******************************************************************************
--------------------------
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. 52
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3905797974 10.6282169331
2 0.5904375868 16.0666240256
3 0.6113778212 16.6364367908
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.636073949152603
@@ 3 2 -112.436216159831659
@@ 3 3 -112.415275925376619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5958 %
Double Excitation Contribution : 3.4042 %
||T1||/||T2|| : 5.3268
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 | | 0.939857 |
| 3 1 | 2 3 | 32 | | -0.206236 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.047706 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.043121 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.046936 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.041375 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.056147 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.037818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.196566
Printed all double excitations greater than 0.036901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9169 %
Double Excitation Contribution : 5.0831 %
||T1||/||T2|| : 4.3212
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 | | 0.836476 |
| 3 1 | 2 2 | 17 | | -0.242596 |
| 3 1 | 1 3 | 31 | | 0.217152 |
| 3 1 | 2 3 | 32 | | 0.352296 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.074608 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.089029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.194851
Printed all double excitations greater than 0.045091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7595 %
Double Excitation Contribution : 3.2405 %
||T1||/||T2|| : 5.4643
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 | | -0.380687 |
| 3 1 | 2 3 | 32 | | 0.886774 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.039795 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.037950 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.066809 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.038823 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.047828 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.039590 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.037651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196733
Printed all double excitations greater than 0.036003
*******************************************************************************
--------------------------
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. 52
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2970563060 8.0833132737
2 0.5445738945 14.8186094726
3 0.5825760585 15.8527009596
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.729597440633327
@@ 3 2 -112.482079852150989
@@ 3 3 -112.444077688094126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4081 %
Double Excitation Contribution (+/-): 0.1463 % / 0.4457 %
||T1||/||T2|| : 12.9593
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 | | 0.924474 |
| 3 1 | 2 3 | 32 | | -0.341855 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.015831 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018297 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.019613 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.015786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.015387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4813 %
Double Excitation Contribution (+/-): 0.4510 % / 1.0676 %
||T1||/||T2|| : 8.0528
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 | | 0.920224 |
| 3 1 | 2 2 | 17 | | -0.322280 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.041244 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.035119 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.033374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198476
Printed all double excitations greater than 0.024647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2266 %
Double Excitation Contribution (+/-): 0.1902 % / 0.5832 %
||T1||/||T2|| : 11.3272
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 | | 0.341562 |
| 3 1 | 2 3 | 32 | | 0.918617 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 23 17 1 2 | 74 44 | (+) 3428 | 0.020187 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.025522 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.021503 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.023466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199225
Printed all double excitations greater than 0.017588
*******************************************************************************
--------------------------
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. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5308250514 14.4444844219
2 0.5412612452 14.7284677015
3 0.7961068870 21.6631703746
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.495828695202363
@@ 4 2 -112.485392501387679
@@ 4 3 -112.230546859592664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1613 %
Double Excitation Contribution : 2.8387 %
||T1||/||T2|| : 5.8504
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 | | -0.651599 |
| 2 3 | 2 1 | 35 | | 0.223519 |
| 3 2 | 1 1 | 19 | | 0.651624 |
| 3 2 | 2 1 | 20 | | -0.223526 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.041090 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.041090 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.041090 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.041090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197141
Printed all double excitations greater than 0.033697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6950 %
Double Excitation Contribution : 3.3050 %
||T1||/||T2|| : 5.4090
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 | | 0.654727 |
| 2 3 | 2 1 | 35 | | -0.214612 |
| 3 2 | 1 1 | 19 | | 0.654714 |
| 3 2 | 2 1 | 20 | | -0.214606 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.048775 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.043804 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.048778 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.043801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196667
Printed all double excitations greater than 0.036360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7682 %
Double Excitation Contribution : 4.2318 %
||T1||/||T2|| : 4.7571
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 | | 0.209938 |
| 2 3 | 2 1 | 35 | | 0.656955 |
| 3 2 | 1 1 | 19 | | 0.209949 |
| 3 2 | 2 1 | 20 | | 0.656986 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | 0.051049 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | 0.054494 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | 0.054493 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | 0.051050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195722
Printed all double excitations greater than 0.041143
*******************************************************************************
--------------------------
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. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5011489141 13.6369556470
2 0.5300423597 14.4231862982
3 0.7880778353 21.4446887630
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.525504832538431
@@ 4 2 -112.496611386871464
@@ 4 3 -112.238575911329576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2110 %
Double Excitation Contribution (+/-): 0.1906 % / 0.5983 %
||T1||/||T2|| : 11.2137
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 | | 0.649686 |
| 2 3 | 2 1 | 35 | | -0.237341 |
| 3 2 | 1 1 | 19 | | 0.649690 |
| 3 2 | 2 1 | 20 | | -0.237348 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.018955 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.018952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199209
Printed all double excitations greater than 0.017765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0043 %
Double Excitation Contribution (+/-): 0.2232 % / 0.7724 %
||T1||/||T2|| : 9.9717
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 | | 0.657997 |
| 2 3 | 2 1 | 35 | | -0.224638 |
| 3 2 | 1 1 | 19 | | -0.657987 |
| 3 2 | 2 1 | 20 | | 0.224637 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.023230 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.023230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.019957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7280 %
Double Excitation Contribution (+/-): 0.3162 % / 0.9558 %
||T1||/||T2|| : 8.8101
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 | | 0.233528 |
| 2 3 | 2 1 | 35 | | 0.659869 |
| 3 2 | 1 1 | 19 | | 0.233612 |
| 3 2 | 2 1 | 20 | | 0.660087 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.024045 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.025810 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.025799 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.024056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022556
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 : -113.0266537466023493
Iter. 1: Coupled cluster CCSD energy : -113.0251504741020199
Iter. 2: Coupled cluster CCSD energy : -113.0313656287471957
Iter. 3: Coupled cluster CCSD energy : -113.0317914991092749
Iter. 4: Coupled cluster CCSD energy : -113.0317882273977972
Iter. 5: Coupled cluster CCSD energy : -113.0318069381717692
Iter. 6: Coupled cluster CCSD energy : -113.0318026793801920
Iter. 7: Coupled cluster CCSD energy : -113.0318022938529623
Iter. 8: Coupled cluster CCSD energy : -113.0318021744022445
Iter. 9: Coupled cluster CCSD energy : -113.0318020812903939
Iter. 10: Coupled cluster CCSD energy : -113.0318020614237753
Iter. 11: Coupled cluster CCSD energy : -113.0318020527313649
CCSD energy converged to within 0.10D-07 is -113.031802052731
Final 2-norm of the CC vector function: 1.28355672D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6926088500
Total RSTAR energy: -113.0266537466
Total CCSD energy: -113.0318020527
+--------------------------------------------+
! 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 0.5033069524 13.6956788584
2 0.5286954409 14.3865347728
3 0.5758975733 15.6709701317
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.528495100289817
@@ 1 2 -112.503106611817927
@@ 1 3 -112.455904479466639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5301 %
Double Excitation Contribution : 5.4699 %
||T1||/||T2|| : 4.1571
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 | | 0.954400 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.065775 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.080178 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.050134 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.057768 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.078494 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.057768 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.078494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.194453
Printed all double excitations greater than 0.046776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0943 %
Double Excitation Contribution : 4.9057 %
||T1||/||T2|| : 4.4028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.645162 |
| 2 2 | 2 1 | 83 | | 0.223461 |
| 3 3 | 1 1 | 97 | | 0.645162 |
| 3 3 | 2 1 | 98 | | -0.223461 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.056854 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.056854 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.051867 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.049663 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.051867 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.049663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195033
Printed all double excitations greater than 0.044298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3943 %
Double Excitation Contribution : 4.6057 %
||T1||/||T2|| : 4.5511
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 | | 0.937148 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.103049 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.046544 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.046544 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.061705 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.061705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.195340
Printed all double excitations greater than 0.042922
--------------------------
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 0.4581368963 12.4665391057
2 0.4741440421 12.9021157017
3 0.4938008513 13.4370046869
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.573665156440697
@@ 1 2 -112.557658010584163
@@ 1 3 -112.538001201468745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1232 %
Double Excitation Contribution (+/-): 0.3033 % / 0.5734 %
||T1||/||T2|| : 10.6328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.625247 |
| 2 2 | 2 1 | 83 | | -0.254251 |
| 3 3 | 1 1 | 97 | | 0.625247 |
| 3 3 | 2 1 | 98 | | -0.254251 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.029784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7262 %
Double Excitation Contribution (+/-): 0.2417 % / 1.0322 %
||T1||/||T2|| : 8.8035
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 | | 0.947500 |
| 1 1 | 2 3 | 56 | | -0.226727 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.032294 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.025933 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.026496 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.035915 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.026496 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.035915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0157 %
Double Excitation Contribution (+/-): 0.1627 % / 0.8216 %
||T1||/||T2|| : 10.0298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.646819 |
| 2 2 | 2 1 | 83 | | 0.241707 |
| 3 3 | 1 1 | 97 | | 0.646819 |
| 3 3 | 2 1 | 98 | | -0.241707 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.039383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.019842
*******************************************************************************
--------------------------
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 0.3869456021 10.5293254477
2 0.5899706553 16.0539181748
3 0.6102704415 16.6063034566
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.644856450609211
@@ 2 2 -112.441831397401984
@@ 2 3 -112.421531611196002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7183 %
Double Excitation Contribution : 5.2817 %
||T1||/||T2|| : 4.2348
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 | | 0.932542 |
| 2 1 | 2 3 | 32 | | -0.203404 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.057454 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.053299 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.059540 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.086710 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.048452 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.051090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.194647
Printed all double excitations greater than 0.045964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2473 %
Double Excitation Contribution : 6.7527 %
||T1||/||T2|| : 3.7160
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 | | 0.778055 |
| 2 1 | 2 2 | 17 | | -0.243890 |
| 2 1 | 1 3 | 31 | | 0.203306 |
| 2 1 | 2 3 | 32 | | 0.453049 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.087894 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.073938 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.063618 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.072330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.193129
Printed all double excitations greater than 0.051972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9502 %
Double Excitation Contribution : 5.0498 %
||T1||/||T2|| : 4.3362
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 | | -0.464409 |
| 2 1 | 2 3 | 32 | | 0.832997 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.058242 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.092537 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.049206 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.047474 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.050850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.194885
Printed all double excitations greater than 0.044944
*******************************************************************************
--------------------------
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 0.2964049399 8.0655887001
2 0.5460188652 14.8579291275
3 0.5789090612 15.7529168858
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.735397112875702
@@ 2 2 -112.485783187506016
@@ 2 3 -112.452892991572028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1514 %
Double Excitation Contribution (+/-): 0.1357 % / 0.7129 %
||T1||/||T2|| : 10.8090
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 | | 0.922832 |
| 2 1 | 2 3 | 32 | | -0.342445 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.021987 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024642 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.027683 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.020644 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.018765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199150
Printed all double excitations greater than 0.018424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3997 %
Double Excitation Contribution (+/-): 0.3350 % / 1.2652 %
||T1||/||T2|| : 7.8415
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 | | 0.914643 |
| 2 1 | 2 2 | 17 | | -0.334066 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.032595 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.027492 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.040790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198393
Printed all double excitations greater than 0.025300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7398 %
Double Excitation Contribution (+/-): 0.1857 % / 1.0746 %
||T1||/||T2|| : 8.8515
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 | | 0.340623 |
| 2 1 | 2 3 | 32 | | 0.920353 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.044325 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.029794 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.033865 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | -0.024599 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.023253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198736
Printed all double excitations greater than 0.022452
*******************************************************************************
--------------------------
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 0.3869456021 10.5293254477
2 0.5899706553 16.0539181748
3 0.6102704415 16.6063034566
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.644856450609211
@@ 3 2 -112.441831397401984
@@ 3 3 -112.421531611196002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7183 %
Double Excitation Contribution : 5.2817 %
||T1||/||T2|| : 4.2348
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 | | 0.932542 |
| 3 1 | 2 3 | 32 | | -0.203404 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.057454 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.053299 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.059540 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.051090 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.086710 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.048452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.194647
Printed all double excitations greater than 0.045964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2473 %
Double Excitation Contribution : 6.7527 %
||T1||/||T2|| : 3.7160
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 | | 0.778055 |
| 3 1 | 2 2 | 17 | | -0.243890 |
| 3 1 | 1 3 | 31 | | 0.203306 |
| 3 1 | 2 3 | 32 | | 0.453049 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.063618 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.073938 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.087894 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.072330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.193129
Printed all double excitations greater than 0.051972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9502 %
Double Excitation Contribution : 5.0498 %
||T1||/||T2|| : 4.3362
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 | | -0.464409 |
| 3 1 | 2 3 | 32 | | 0.832997 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.092537 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.049206 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.058242 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.047474 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.050850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.194885
Printed all double excitations greater than 0.044944
*******************************************************************************
--------------------------
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 0.2964049399 8.0655887001
2 0.5460188652 14.8579291275
3 0.5789090612 15.7529168858
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.735397112875702
@@ 3 2 -112.485783187506016
@@ 3 3 -112.452892991572014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1514 %
Double Excitation Contribution (+/-): 0.1357 % / 0.7129 %
||T1||/||T2|| : 10.8090
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 | | 0.922832 |
| 3 1 | 2 3 | 32 | | -0.342445 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.021987 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024642 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.027683 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.020644 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.018765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199150
Printed all double excitations greater than 0.018424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3997 %
Double Excitation Contribution (+/-): 0.3350 % / 1.2652 %
||T1||/||T2|| : 7.8415
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 | | 0.914643 |
| 3 1 | 2 2 | 17 | | -0.334066 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.040790 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.032595 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.027492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198393
Printed all double excitations greater than 0.025300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7398 %
Double Excitation Contribution (+/-): 0.1857 % / 1.0746 %
||T1||/||T2|| : 8.8515
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 | | 0.340623 |
| 3 1 | 2 3 | 32 | | 0.920353 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.023253 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.044325 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.029794 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.033865 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | -0.024599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198736
Printed all double excitations greater than 0.022452
*******************************************************************************
--------------------------
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 0.5239454464 14.2572808480
2 0.5286957457 14.3865430676
3 0.7881543623 21.4467711700
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.507856606295789
@@ 4 2 -112.503106306986368
@@ 4 3 -112.243647690403918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1098 %
Double Excitation Contribution : 3.8902 %
||T1||/||T2|| : 4.9705
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 | | -0.645220 |
| 2 3 | 2 1 | 35 | | 0.229253 |
| 3 2 | 1 1 | 19 | | 0.645220 |
| 3 2 | 2 1 | 20 | | -0.229253 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.047481 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.047481 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.047481 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.047481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.196071
Printed all double excitations greater than 0.039447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8285 %
Double Excitation Contribution : 6.1715 %
||T1||/||T2|| : 3.8992
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 | | 0.640844 |
| 2 3 | 2 1 | 35 | | -0.221999 |
| 3 2 | 1 1 | 19 | | 0.640843 |
| 3 2 | 2 1 | 20 | | -0.221999 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.103038 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.060657 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.052299 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.060657 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.052299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.193730
Printed all double excitations greater than 0.049685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5800 %
Double Excitation Contribution : 6.4200 %
||T1||/||T2|| : 3.8179
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 | | 0.222303 |
| 2 3 | 2 1 | 35 | | 0.643794 |
| 3 2 | 1 1 | 19 | | 0.222305 |
| 3 2 | 2 1 | 20 | | 0.643799 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.061929 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | 0.051572 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | 0.059513 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | 0.059513 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | 0.051573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.193473
Printed all double excitations greater than 0.050676
*******************************************************************************
--------------------------
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 0.4938011989 13.4370141453
2 0.5173826519 14.0786981249
3 0.7803872993 21.2354186335
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.538000853877605
@@ 4 2 -112.514419400814532
@@ 4 3 -112.251414753442845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0157 %
Double Excitation Contribution (+/-): 0.1626 % / 0.8217 %
||T1||/||T2|| : 10.0298
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 | | 0.646814 |
| 2 3 | 2 1 | 35 | | -0.241718 |
| 3 2 | 1 1 | 19 | | 0.646813 |
| 3 2 | 2 1 | 20 | | -0.241718 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.022655 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.022655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.019842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3030 %
Double Excitation Contribution (+/-): 0.1862 % / 1.5108 %
||T1||/||T2|| : 7.6110
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 | | 0.652383 |
| 2 3 | 2 1 | 35 | | -0.231437 |
| 3 2 | 1 1 | 19 | | -0.652383 |
| 3 2 | 2 1 | 20 | | 0.231437 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.053178 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.029305 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.029305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.026054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1580 %
Double Excitation Contribution (+/-): 0.2461 % / 1.5959 %
||T1||/||T2|| : 7.2999
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 | | 0.238486 |
| 2 3 | 2 1 | 35 | | 0.655746 |
| 3 2 | 1 1 | 19 | | 0.238538 |
| 3 2 | 2 1 | 20 | | 0.655906 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.034406 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.034404 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.028610 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.028053 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.028604 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.028059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198149
Printed all double excitations greater than 0.027144
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 : -113.0318020527313649
Iter. 1: Coupled cluster CC3 energy : -113.0448732232813001
Iter. 2: Coupled cluster CC3 energy : -113.0445467059392257
Iter. 3: Coupled cluster CC3 energy : -113.0448971931004536
Iter. 4: Coupled cluster CC3 energy : -113.0449650136332309
Iter. 5: Coupled cluster CC3 energy : -113.0449565522505679
Iter. 6: Coupled cluster CC3 energy : -113.0449579349224649
Iter. 7: Coupled cluster CC3 energy : -113.0449580699463326
Iter. 8: Coupled cluster CC3 energy : -113.0449580585926839
Iter. 9: Coupled cluster CC3 energy : -113.0449580478034761
Iter. 10: Coupled cluster CC3 energy : -113.0449580481893719
CC3 energy converged to within 0.10D-07 is -113.044958048189
Final 2-norm of the CC vector function: 1.38628457D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6926088500
Total RSTAR energy: -113.0318020527
Total CC3 energy: -113.0449580482
+--------------------------------------------+
! 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= 0.575898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4980602046 13.5529075857
2 0.5261347167 14.3168539218
3 0.5719506754 15.5635695781
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.546897843638277
@@ 1 2 -112.518823331508898
@@ 1 3 -112.473007372764997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2962 %
Double Excitation Contribution : 6.7038 %
||T1||/||T2|| : 3.7305
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 | | 0.949169 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.076096 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.086412 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.052844 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.065559 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.088751 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.065559 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.088751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.193180
Printed all double excitations greater than 0.051784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9479 %
Double Excitation Contribution : 6.0521 %
||T1||/||T2|| : 3.9399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.641885 |
| 2 2 | 2 1 | 83 | | 0.219584 |
| 3 3 | 1 1 | 97 | | 0.641885 |
| 3 3 | 2 1 | 98 | | -0.219584 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.063612 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.063612 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.065542 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.058846 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.065542 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.058846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.193853
Printed all double excitations greater than 0.049202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5018 %
Double Excitation Contribution : 5.4982 %
||T1||/||T2|| : 4.1458
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 | | 0.936774 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.108549 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.053281 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.053281 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.071634 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.071634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.194424
Printed all double excitations greater than 0.046896
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= 0.571951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.498069 13.553135
2 0.526139 14.316969
3 0.571956 15.563707
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 -112.473002324946250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2962 %
Double Excitation Contribution : 6.7038 %
||T1||/||T2|| : 3.7305
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 | | 0.949170 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.076096 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.086413 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.052844 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.065559 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.088751 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.065559 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.088751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.193180
Printed all double excitations greater than 0.051784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9479 %
Double Excitation Contribution : 6.0521 %
||T1||/||T2|| : 3.9399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.641885 |
| 2 2 | 2 1 | 83 | | 0.219584 |
| 3 3 | 1 1 | 97 | | 0.641885 |
| 3 3 | 2 1 | 98 | | -0.219584 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.063612 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.063612 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.065542 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.058846 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.065542 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.058846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.193853
Printed all double excitations greater than 0.049202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5018 %
Double Excitation Contribution : 5.4982 %
||T1||/||T2|| : 4.1458
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 | | 0.936773 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.108548 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.053281 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.053281 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.071634 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.071634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.194424
Printed all double excitations greater than 0.046896
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= 0.526139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.498207 13.556897
2 0.526232 14.319510
Converged root to diff. -0.000093 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.518725706202716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3177 %
Double Excitation Contribution : 6.6823 %
||T1||/||T2|| : 3.7370
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 | | 0.949272 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.075853 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.086271 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.052799 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.065454 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.088583 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.065454 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.088583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.193202
Printed all double excitations greater than 0.051700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9706 %
Double Excitation Contribution : 6.0294 %
||T1||/||T2|| : 3.9478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.641957 |
| 2 2 | 2 1 | 83 | | 0.219646 |
| 3 3 | 1 1 | 97 | | 0.641957 |
| 3 3 | 2 1 | 98 | | -0.219646 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.063470 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.063470 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.065260 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.058688 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.065260 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.058688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.193877
Printed all double excitations greater than 0.049110
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.498207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.498286 13.559059
Converged root to diff. -0.000079 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.546671767258729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3307 %
Double Excitation Contribution : 6.6693 %
||T1||/||T2|| : 3.7409
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 | | 0.949328 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.075726 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.086196 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.052776 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.065380 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.088484 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.065380 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.088484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.193216
Printed all double excitations greater than 0.051650
--------------------------
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= 0.493801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4591471871 12.4940305184
2 0.4694441544 12.7742252493
3 0.4940069585 13.4426131503
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.585810861042333
@@ 1 2 -112.575513893832124
@@ 1 3 -112.550951089683096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9378 %
Double Excitation Contribution (+/-): 0.3657 % / 0.6965 %
||T1||/||T2|| : 9.6510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.617156 |
| 2 2 | 2 1 | 83 | | -0.250750 |
| 3 3 | 1 1 | 97 | | 0.617156 |
| 3 3 | 2 1 | 98 | | -0.250750 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.034661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4848 %
Double Excitation Contribution (+/-): 0.3042 % / 1.2111 %
||T1||/||T2|| : 8.0620
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 | | 0.934975 |
| 1 1 | 2 3 | 56 | | -0.207072 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.035143 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.026837 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.028717 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.039042 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.028717 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.039042 |
| 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | 0.024903 |
| 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | 0.024903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198479
Printed all double excitations greater than 0.024619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8324 %
Double Excitation Contribution (+/-): 0.1880 % / 0.9796 %
||T1||/||T2|| : 9.2004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.647147 |
| 2 2 | 2 1 | 83 | | 0.238817 |
| 3 3 | 1 1 | 97 | | 0.647147 |
| 3 3 | 2 1 | 98 | | -0.238817 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.045982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021611
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= 0.494007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459147 12.494034
2 0.469444 12.774218
3 0.494007 13.442616
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.550951000560232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9378 %
Double Excitation Contribution (+/-): 0.3657 % / 0.6965 %
||T1||/||T2|| : 9.6510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.617155 |
| 2 2 | 2 1 | 83 | | -0.250750 |
| 3 3 | 1 1 | 97 | | 0.617155 |
| 3 3 | 2 1 | 98 | | -0.250750 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.034661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4848 %
Double Excitation Contribution (+/-): 0.3042 % / 1.2111 %
||T1||/||T2|| : 8.0621
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 | | 0.934974 |
| 1 1 | 2 3 | 56 | | -0.207071 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.035143 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.026837 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.028717 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.039042 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.028717 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.039042 |
| 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | 0.024903 |
| 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | 0.024903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198479
Printed all double excitations greater than 0.024619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8324 %
Double Excitation Contribution (+/-): 0.1880 % / 0.9796 %
||T1||/||T2|| : 9.2004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.647147 |
| 2 2 | 2 1 | 83 | | 0.238817 |
| 3 3 | 1 1 | 97 | | 0.647147 |
| 3 3 | 2 1 | 98 | | -0.238817 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.045982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021611
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= 0.469444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459158 12.494314
2 0.469503 12.775829
Converged root to diff. -0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.575454966726014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9393 %
Double Excitation Contribution (+/-): 0.3654 % / 0.6953 %
||T1||/||T2|| : 9.6581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.617319 |
| 2 2 | 2 1 | 83 | | -0.250781 |
| 3 3 | 1 1 | 97 | | 0.617319 |
| 3 3 | 2 1 | 98 | | -0.250781 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.034630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4858 %
Double Excitation Contribution (+/-): 0.3035 % / 1.2106 %
||T1||/||T2|| : 8.0649
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 | | 0.935215 |
| 1 1 | 2 3 | 56 | | -0.207298 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.035121 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.026835 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.028726 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.039040 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.028726 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.039040 |
| 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | 0.024899 |
| 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | 0.024899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.198480
Printed all double excitations greater than 0.024610
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.459158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459152 12.494161
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.585806077572556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9393 %
Double Excitation Contribution (+/-): 0.3654 % / 0.6953 %
||T1||/||T2|| : 9.6581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.617319 |
| 2 2 | 2 1 | 83 | | -0.250781 |
| 3 3 | 1 1 | 97 | | 0.617319 |
| 3 3 | 2 1 | 98 | | -0.250781 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.034630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020598
*******************************************************************************
--------------------------
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= 0.610270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3835309706 10.4364085977
2 0.5862778628 15.9534321792
3 0.6064769623 16.5030776361
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.661427077579390
@@ 2 2 -112.458680185361416
@@ 2 3 -112.438481085871587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5826 %
Double Excitation Contribution : 6.4174 %
||T1||/||T2|| : 3.8187
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 | | 0.929125 |
| 2 1 | 2 3 | 32 | | -0.195901 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.066544 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.057296 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.063254 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.100177 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.055862 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.059467 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.050788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.193476
Printed all double excitations greater than 0.050665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7489 %
Double Excitation Contribution : 9.2511 %
||T1||/||T2|| : 3.1320
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 | | 0.756105 |
| 2 1 | 2 2 | 17 | | -0.242752 |
| 2 1 | 1 3 | 31 | | 0.192806 |
| 2 1 | 2 3 | 32 | | 0.467641 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.109248 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.084187 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.081933 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.090763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.190524
Printed all double excitations greater than 0.060831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3294 %
Double Excitation Contribution : 6.6706 %
||T1||/||T2|| : 3.7405
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 | | -0.474494 |
| 2 1 | 2 3 | 32 | | 0.817720 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.075839 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.105647 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.055911 |
| 2 1 1 1 | 13 19 2 2 | 28 46 | 3538 | -0.052257 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.056809 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.051774 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.052637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.193214
Printed all double excitations greater than 0.051655
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= 0.606477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383540 10.436647
2 0.586280 15.953491
3 0.606483 16.503240
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.438475135071315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5827 %
Double Excitation Contribution : 6.4173 %
||T1||/||T2|| : 3.8187
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 | | 0.929122 |
| 2 1 | 2 3 | 32 | | -0.195907 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.066543 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.057295 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.063253 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.100175 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.055861 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.059466 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.050787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.193476
Printed all double excitations greater than 0.050665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7482 %
Double Excitation Contribution : 9.2518 %
||T1||/||T2|| : 3.1319
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 | | 0.756187 |
| 2 1 | 2 2 | 17 | | -0.242767 |
| 2 1 | 1 3 | 31 | | 0.192806 |
| 2 1 | 2 3 | 32 | | 0.467493 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.109261 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.084170 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.081943 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.090772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.190524
Printed all double excitations greater than 0.060833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3301 %
Double Excitation Contribution : 6.6699 %
||T1||/||T2|| : 3.7407
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 | | -0.474341 |
| 2 1 | 2 3 | 32 | | 0.817817 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.075817 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.105663 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.055915 |
| 2 1 1 1 | 13 19 2 2 | 28 46 | 3538 | -0.052259 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.056792 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.051778 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.052642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.193215
Printed all double excitations greater than 0.051652
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= 0.586280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383594 10.438123
2 0.586311 15.954338
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.458646882325866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5894 %
Double Excitation Contribution : 6.4106 %
||T1||/||T2|| : 3.8209
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 | | 0.929140 |
| 2 1 | 2 3 | 32 | | -0.195924 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.066461 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.057261 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.063228 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.100122 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.055826 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.059430 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.050746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.193483
Printed all double excitations greater than 0.050638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7714 %
Double Excitation Contribution : 9.2286 %
||T1||/||T2|| : 3.1362
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 | | 0.756335 |
| 2 1 | 2 2 | 17 | | -0.242797 |
| 2 1 | 1 3 | 31 | | 0.192934 |
| 2 1 | 2 3 | 32 | | 0.467437 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.109034 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.084099 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.081730 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.090652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.190548
Printed all double excitations greater than 0.060757
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384076 10.451231
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.384076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384075 10.451205
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.660883307451982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6570 %
Double Excitation Contribution : 6.3430 %
||T1||/||T2|| : 3.8426
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 | | 0.929347 |
| 2 1 | 2 3 | 32 | | -0.196239 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.065741 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.057032 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.063046 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.099410 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.055441 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.059014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.193553
Printed all double excitations greater than 0.050371
*******************************************************************************
--------------------------
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= 0.578909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2943233188 8.0089449099
2 0.5452006195 14.8356635292
3 0.5751720056 15.6512264322
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.750634729388025
@@ 2 2 -112.499757428671316
@@ 2 3 -112.469786042551533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9814 %
Double Excitation Contribution (+/-): 0.1602 % / 0.8584 %
||T1||/||T2|| : 9.8576
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 | | 0.923969 |
| 2 1 | 2 3 | 32 | | -0.337822 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025215 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026482 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.032564 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.024120 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.022473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7903 %
Double Excitation Contribution (+/-): 0.4703 % / 1.7394 %
||T1||/||T2|| : 6.6525
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 | | 0.911212 |
| 2 1 | 2 2 | 17 | | -0.333259 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.041059 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.036149 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.052385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197778
Printed all double excitations greater than 0.029730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4675 %
Double Excitation Contribution (+/-): 0.2253 % / 1.3072 %
||T1||/||T2|| : 8.0157
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 | | 0.335914 |
| 2 1 | 2 3 | 32 | | 0.921372 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.051462 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.033267 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.035720 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | -0.025771 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.026422 |
| 2 1 3 3 | 10 5 1 1 | 43 56 | (-) 11341 | 0.025270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198462
Printed all double excitations greater than 0.024759
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= 0.575172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294329 8.009105
2 0.545186 14.835278
3 0.575176 15.651339
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.469781913467656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9814 %
Double Excitation Contribution (+/-): 0.1602 % / 0.8584 %
||T1||/||T2|| : 9.8576
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 | | 0.923968 |
| 2 1 | 2 3 | 32 | | -0.337825 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025215 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026482 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.032564 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.024120 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.022473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7903 %
Double Excitation Contribution (+/-): 0.4703 % / 1.7394 %
||T1||/||T2|| : 6.6525
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 | | 0.911212 |
| 2 1 | 2 2 | 17 | | -0.333260 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.041059 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.036149 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.052385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197778
Printed all double excitations greater than 0.029730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4675 %
Double Excitation Contribution (+/-): 0.2253 % / 1.3072 %
||T1||/||T2|| : 8.0157
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 | | 0.335912 |
| 2 1 | 2 3 | 32 | | 0.921374 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.051462 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.033267 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.035720 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | -0.025771 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.026422 |
| 2 1 3 3 | 10 5 1 1 | 43 56 | (-) 11341 | 0.025270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198462
Printed all double excitations greater than 0.024759
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= 0.545186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294398 8.010971
2 0.545202 14.835688
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.499756523900942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9826 %
Double Excitation Contribution (+/-): 0.1601 % / 0.8574 %
||T1||/||T2|| : 9.8634
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 | | 0.923971 |
| 2 1 | 2 3 | 32 | | -0.337831 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025181 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026463 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.032537 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.024097 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.022462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7988 %
Double Excitation Contribution (+/-): 0.4682 % / 1.7330 %
||T1||/||T2|| : 6.6656
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 | | 0.911270 |
| 2 1 | 2 2 | 17 | | -0.333251 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.040930 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.036011 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.052220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197787
Printed all double excitations greater than 0.029673
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294911 8.024936
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294910 8.024918
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.750047725396158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9934 %
Double Excitation Contribution (+/-): 0.1588 % / 0.8478 %
||T1||/||T2|| : 9.9168
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 | | 0.923906 |
| 2 1 | 2 3 | 32 | | -0.338108 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024914 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026316 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.032253 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.023881 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.022220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020066
*******************************************************************************
--------------------------
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= 0.610270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3835309706 10.4364085977
2 0.5862778628 15.9534321792
3 0.6064769623 16.5030776361
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.661427077579404
@@ 3 2 -112.458680185361430
@@ 3 3 -112.438481085871572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5826 %
Double Excitation Contribution : 6.4174 %
||T1||/||T2|| : 3.8187
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 | | 0.929125 |
| 3 1 | 2 3 | 32 | | -0.195901 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.066544 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.057296 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.063254 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.059467 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.050788 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.100177 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.055862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.193476
Printed all double excitations greater than 0.050665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7489 %
Double Excitation Contribution : 9.2511 %
||T1||/||T2|| : 3.1320
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 | | 0.756105 |
| 3 1 | 2 2 | 17 | | -0.242752 |
| 3 1 | 1 3 | 31 | | 0.192806 |
| 3 1 | 2 3 | 32 | | 0.467641 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.081933 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.084187 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.109248 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.090763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.190524
Printed all double excitations greater than 0.060831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3294 %
Double Excitation Contribution : 6.6706 %
||T1||/||T2|| : 3.7405
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 | | -0.474494 |
| 3 1 | 2 3 | 32 | | 0.817720 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.056809 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.105647 |
| 3 1 1 1 | 13 19 1 2 | 13 46 | 3523 | -0.052257 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.055911 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.075839 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.051774 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.052637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.193214
Printed all double excitations greater than 0.051655
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= 0.606477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383540 10.436647
2 0.586280 15.953491
3 0.606483 16.503240
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.438475135071300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5827 %
Double Excitation Contribution : 6.4173 %
||T1||/||T2|| : 3.8187
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 | | 0.929122 |
| 3 1 | 2 3 | 32 | | -0.195907 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.066543 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.057295 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.063253 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.059466 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.050787 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.100175 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.055861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.193476
Printed all double excitations greater than 0.050665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7482 %
Double Excitation Contribution : 9.2518 %
||T1||/||T2|| : 3.1319
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 | | 0.756187 |
| 3 1 | 2 2 | 17 | | -0.242767 |
| 3 1 | 1 3 | 31 | | 0.192806 |
| 3 1 | 2 3 | 32 | | 0.467493 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.081943 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.084170 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.109261 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.090772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.190524
Printed all double excitations greater than 0.060833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3301 %
Double Excitation Contribution : 6.6699 %
||T1||/||T2|| : 3.7407
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 | | -0.474341 |
| 3 1 | 2 3 | 32 | | 0.817817 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.056792 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.105663 |
| 3 1 1 1 | 13 19 1 2 | 13 46 | 3523 | -0.052259 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.055915 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.075817 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.051778 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.052642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.193215
Printed all double excitations greater than 0.051652
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= 0.586280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383594 10.438123
2 0.586311 15.954338
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.458646882325866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5894 %
Double Excitation Contribution : 6.4106 %
||T1||/||T2|| : 3.8209
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 | | 0.929140 |
| 3 1 | 2 3 | 32 | | -0.195924 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.066461 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.057261 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.063228 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.059430 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.050746 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.100122 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.055826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.193483
Printed all double excitations greater than 0.050638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7714 %
Double Excitation Contribution : 9.2286 %
||T1||/||T2|| : 3.1362
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 | | 0.756335 |
| 3 1 | 2 2 | 17 | | -0.242797 |
| 3 1 | 1 3 | 31 | | 0.192934 |
| 3 1 | 2 3 | 32 | | 0.467437 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.081730 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.084099 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.109034 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.090652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.190548
Printed all double excitations greater than 0.060757
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384076 10.451231
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.384076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384075 10.451205
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.660883307451996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6570 %
Double Excitation Contribution : 6.3430 %
||T1||/||T2|| : 3.8426
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 | | 0.929347 |
| 3 1 | 2 3 | 32 | | -0.196239 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.065741 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.057032 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.063046 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.059014 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.099410 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.055441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.193553
Printed all double excitations greater than 0.050371
*******************************************************************************
--------------------------
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= 0.578909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2943233188 8.0089449099
2 0.5452006195 14.8356635292
3 0.5751720056 15.6512264322
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.750634729388040
@@ 3 2 -112.499757428671330
@@ 3 3 -112.469786042551505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9814 %
Double Excitation Contribution (+/-): 0.1602 % / 0.8584 %
||T1||/||T2|| : 9.8576
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 | | 0.923969 |
| 3 1 | 2 3 | 32 | | -0.337822 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025215 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026482 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.032564 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.024120 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.022473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7903 %
Double Excitation Contribution (+/-): 0.4703 % / 1.7394 %
||T1||/||T2|| : 6.6525
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 | | 0.911212 |
| 3 1 | 2 2 | 17 | | -0.333259 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.052385 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.041059 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.036149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197778
Printed all double excitations greater than 0.029730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4675 %
Double Excitation Contribution (+/-): 0.2253 % / 1.3072 %
||T1||/||T2|| : 8.0157
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 | | 0.335914 |
| 3 1 | 2 3 | 32 | | 0.921372 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.026422 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.051462 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.033267 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.035720 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | -0.025771 |
| 3 2 2 1 | 7 2 1 3 | 25 32 | (-) 10171 | 0.025270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198462
Printed all double excitations greater than 0.024759
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= 0.575172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294329 8.009105
2 0.545186 14.835278
3 0.575176 15.651339
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.469781913467628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9814 %
Double Excitation Contribution (+/-): 0.1602 % / 0.8584 %
||T1||/||T2|| : 9.8576
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 | | 0.923968 |
| 3 1 | 2 3 | 32 | | -0.337825 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025215 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026482 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.032564 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.024120 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.022473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7903 %
Double Excitation Contribution (+/-): 0.4703 % / 1.7394 %
||T1||/||T2|| : 6.6525
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 | | 0.911212 |
| 3 1 | 2 2 | 17 | | -0.333260 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.052385 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.041059 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.036149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197778
Printed all double excitations greater than 0.029730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4675 %
Double Excitation Contribution (+/-): 0.2253 % / 1.3072 %
||T1||/||T2|| : 8.0157
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 | | 0.335912 |
| 3 1 | 2 3 | 32 | | 0.921374 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.026422 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.051462 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.033267 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.035720 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | -0.025771 |
| 3 2 2 1 | 7 2 1 3 | 25 32 | (-) 10171 | 0.025270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198462
Printed all double excitations greater than 0.024759
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= 0.545186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294398 8.010971
2 0.545202 14.835688
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.499756523900956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9826 %
Double Excitation Contribution (+/-): 0.1601 % / 0.8574 %
||T1||/||T2|| : 9.8634
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 | | 0.923971 |
| 3 1 | 2 3 | 32 | | -0.337831 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025181 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026463 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.032537 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.024097 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.022462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7988 %
Double Excitation Contribution (+/-): 0.4682 % / 1.7330 %
||T1||/||T2|| : 6.6656
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 | | 0.911270 |
| 3 1 | 2 2 | 17 | | -0.333251 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.052220 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.040930 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.036011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197787
Printed all double excitations greater than 0.029673
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294911 8.024936
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294910 8.024918
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.750047725396172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9934 %
Double Excitation Contribution (+/-): 0.1588 % / 0.8478 %
||T1||/||T2|| : 9.9168
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 | | 0.923906 |
| 3 1 | 2 3 | 32 | | -0.338108 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024914 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026316 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.032253 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.023881 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.022220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020066
*******************************************************************************
--------------------------
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= 0.788154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5222745842 14.2118143750
2 0.5256764425 14.3043836466
3 0.7825150278 21.2933170703
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.522683463945256
@@ 4 2 -112.519281605702616
@@ 4 3 -112.262443020433963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2806 %
Double Excitation Contribution : 4.7194 %
||T1||/||T2|| : 4.4932
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 | | -0.643034 |
| 2 3 | 2 1 | 35 | | 0.226131 |
| 3 2 | 1 1 | 19 | | 0.643034 |
| 3 2 | 2 1 | 20 | | -0.226131 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.056133 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.056133 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.056133 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.056133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195224
Printed all double excitations greater than 0.043448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0675 %
Double Excitation Contribution : 7.9325 %
||T1||/||T2|| : 3.4068
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 | | 0.635442 |
| 2 3 | 2 1 | 35 | | -0.217246 |
| 3 2 | 1 1 | 19 | | 0.635442 |
| 3 2 | 2 1 | 20 | | -0.217246 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.132784 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.059157 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.059157 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.068611 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.058686 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.068611 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.058686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.191904
Printed all double excitations greater than 0.056329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.1729 %
Double Excitation Contribution : 69.8271 %
||T1||/||T2|| : 0.6573
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 | | 0.186857 |
| 2 3 | 2 1 | 35 | | 0.280508 |
| 3 2 | 1 1 | 19 | | 0.186857 |
| 3 2 | 2 1 | 20 | | 0.280509 |
| 4 1 | 1 3 | 13 | | -0.264159 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | -0.197964 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | -0.197964 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.623461 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.270272 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.270272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.109860
Printed all double excitations greater than 0.167125
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= 0.782515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522280 14.211971
2 0.525688 14.304689
3 0.782623 21.296268
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= 0.782623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522280 14.211968
2 0.525687 14.304683
3 0.782621 21.296209
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.262336731478328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2806 %
Double Excitation Contribution : 4.7194 %
||T1||/||T2|| : 4.4932
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 | | -0.643034 |
| 2 3 | 2 1 | 35 | | 0.226131 |
| 3 2 | 1 1 | 19 | | 0.643034 |
| 3 2 | 2 1 | 20 | | -0.226131 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.056133 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.056133 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.056133 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.056133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195224
Printed all double excitations greater than 0.043448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0701 %
Double Excitation Contribution : 7.9299 %
||T1||/||T2|| : 3.4074
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 | | 0.635449 |
| 2 3 | 2 1 | 35 | | -0.217252 |
| 3 2 | 1 1 | 19 | | 0.635449 |
| 3 2 | 2 1 | 20 | | -0.217252 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.132709 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.059135 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.059135 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.068605 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.058687 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.068605 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.058687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.191906
Printed all double excitations greater than 0.056320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.3037 %
Double Excitation Contribution : 68.6963 %
||T1||/||T2|| : 0.6750
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 | | 0.189123 |
| 2 3 | 2 1 | 35 | | 0.289619 |
| 3 2 | 1 1 | 19 | | 0.189123 |
| 3 2 | 2 1 | 20 | | 0.289618 |
| 4 1 | 1 3 | 13 | | -0.262645 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | -0.196078 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | -0.196078 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.617075 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.268631 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.268631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.111899
Printed all double excitations greater than 0.165767
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= 0.525687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522598 14.220607
2 0.526233 14.319530
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= 0.526233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522597 14.220593
2 0.526232 14.319504
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.518725925946811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3585 %
Double Excitation Contribution : 4.6415 %
||T1||/||T2|| : 4.5326
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 | | -0.643308 |
| 2 3 | 2 1 | 35 | | 0.226266 |
| 3 2 | 1 1 | 19 | | 0.643308 |
| 3 2 | 2 1 | 20 | | -0.226266 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.055259 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.055259 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.055259 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.055259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.195303
Printed all double excitations greater than 0.043088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2634 %
Double Excitation Contribution : 7.7366 %
||T1||/||T2|| : 3.4533
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 | | 0.636097 |
| 2 3 | 2 1 | 35 | | -0.217647 |
| 3 2 | 1 1 | 19 | | 0.636097 |
| 3 2 | 2 1 | 20 | | -0.217647 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.129295 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.058128 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.058128 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.067734 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.058063 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.067734 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.058063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.192108
Printed all double excitations greater than 0.055629
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.522597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522601 14.220684
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.522357523402221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3585 %
Double Excitation Contribution : 4.6415 %
||T1||/||T2|| : 4.5326
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 | | -0.643308 |
| 2 3 | 2 1 | 35 | | 0.226266 |
| 3 2 | 1 1 | 19 | | 0.643308 |
| 3 2 | 2 1 | 20 | | -0.226266 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.055259 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.055259 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.055259 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.055259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.195303
Printed all double excitations greater than 0.043088
*******************************************************************************
--------------------------
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= 0.780387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4938079241 13.4371971498
2 0.5142678523 13.9939401157
3 0.7570473556 20.6003064573
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.551150124045151
@@ 4 2 -112.530690195890202
@@ 4 3 -112.287910692629623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8121 %
Double Excitation Contribution (+/-): 0.1905 % / 0.9974 %
||T1||/||T2|| : 9.1203
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 | | 0.647119 |
| 2 3 | 2 1 | 35 | | -0.238610 |
| 3 2 | 1 1 | 19 | | 0.647119 |
| 3 2 | 2 1 | 20 | | -0.238610 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.026899 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.026899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7545 %
Double Excitation Contribution (+/-): 0.2241 % / 2.0214 %
||T1||/||T2|| : 6.5979
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 | | 0.651302 |
| 2 3 | 2 1 | 35 | | -0.227997 |
| 3 2 | 1 1 | 19 | | -0.651302 |
| 3 2 | 2 1 | 20 | | 0.227997 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.070350 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.031392 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.031392 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.033717 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.033717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197742
Printed all double excitations greater than 0.029970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7659 %
Double Excitation Contribution (+/-): 7.0251 % / 86.2090 %
||T1||/||T2|| : 0.2694
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 | | 0.157343 |
| 2 3 | 2 1 | 35 | | -0.087106 |
| 3 2 | 1 1 | 19 | | -0.157342 |
| 3 2 | 2 1 | 20 | | 0.087106 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.271864 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.207285 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.271861 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.674619 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.272107 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.272107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9266
Printed all single excitations greater than 0.052023
Printed all double excitations greater than 0.193116
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= 0.757047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493823 13.437611
2 0.514321 13.995394
3 0.757739 20.619140
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= 0.757739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493824 13.437622
2 0.514321 13.995386
3 0.757719 20.618587
Converged root to diff. 0.000020 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.287238891819996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8136 %
Double Excitation Contribution (+/-): 0.1903 % / 0.9961 %
||T1||/||T2|| : 9.1263
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 | | 0.647128 |
| 2 3 | 2 1 | 35 | | -0.238613 |
| 3 2 | 1 1 | 19 | | 0.647128 |
| 3 2 | 2 1 | 20 | | -0.238613 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.026865 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.026865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198810
Printed all double excitations greater than 0.021784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7596 %
Double Excitation Contribution (+/-): 0.2237 % / 2.0167 %
||T1||/||T2|| : 6.6057
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 | | 0.651321 |
| 2 3 | 2 1 | 35 | | -0.228009 |
| 3 2 | 1 1 | 19 | | -0.651321 |
| 3 2 | 2 1 | 20 | | 0.228009 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.070185 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.031339 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.031339 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.033678 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.033678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197747
Printed all double excitations greater than 0.029936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7218 %
Double Excitation Contribution (+/-): 7.0248 % / 86.2535 %
||T1||/||T2|| : 0.2684
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 | | 0.156741 |
| 2 3 | 2 1 | 35 | | -0.086955 |
| 3 2 | 1 1 | 19 | | -0.156741 |
| 3 2 | 2 1 | 20 | | 0.086955 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.271824 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.207275 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.271823 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.674659 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.272410 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.272410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9266
Printed all single excitations greater than 0.051853
Printed all double excitations greater than 0.193161
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= 0.514321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493993 13.442223
2 0.514839 14.009495
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= 0.514839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493993 13.442229
2 0.514839 14.009494
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.530118582852282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8312 %
Double Excitation Contribution (+/-): 0.1882 % / 0.9806 %
||T1||/||T2|| : 9.1954
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 | | 0.647159 |
| 2 3 | 2 1 | 35 | | -0.238766 |
| 3 2 | 1 1 | 19 | | 0.647159 |
| 3 2 | 2 1 | 20 | | -0.238766 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.026459 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.026459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8172 %
Double Excitation Contribution (+/-): 0.2208 % / 1.9619 %
||T1||/||T2|| : 6.6942
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 | | 0.651473 |
| 2 3 | 2 1 | 35 | | -0.228273 |
| 3 2 | 1 1 | 19 | | -0.651473 |
| 3 2 | 2 1 | 20 | | 0.228273 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.068296 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.030768 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.030768 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.033218 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.033218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197805
Printed all double excitations greater than 0.029549
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.493993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494007 13.442628
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.550950549253670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8323 %
Double Excitation Contribution (+/-): 0.1880 % / 0.9797 %
||T1||/||T2|| : 9.1998
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 | | 0.647163 |
| 2 3 | 2 1 | 35 | | -0.238775 |
| 3 2 | 1 1 | 19 | | 0.647163 |
| 3 2 | 2 1 | 20 | | -0.238775 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.026438 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.026438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021612
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.6926088500
Total MP2 energy: -113.0231359366
Total CC2 energy: -113.0266537466
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5054021 | 13.75269 | 110922.939 | 96.35 |
| ^1A1 | 2 | 0.5412612 | 14.72847 | 118793.095 | 97.29 |
| ^1A1 | 3 | 0.5814097 | 15.82096 | 127604.689 | 97.45 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4668390 | 12.70333 | 102459.309 | 99.30 |
| ^3A1 | 2 | 0.4749079 | 12.92290 | 104230.227 | 99.08 |
| ^3A1 | 3 | 0.5011485 | 13.63695 | 109989.389 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3905798 | 10.62822 | 85722.356 | 96.60 |
| ^1B1 | 2 | 0.5904376 | 16.06662 | 129586.071 | 94.92 |
| ^1B1 | 3 | 0.6113778 | 16.63644 | 134181.921 | 96.76 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2970563 | 8.08331 | 65196.323 | 99.41 |
| ^3B1 | 2 | 0.5445739 | 14.81861 | 119520.154 | 98.48 |
| ^3B1 | 3 | 0.5825761 | 15.85270 | 127860.665 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3905798 | 10.62822 | 85722.356 | 96.60 |
| ^1B2 | 2 | 0.5904376 | 16.06662 | 129586.071 | 94.92 |
| ^1B2 | 3 | 0.6113778 | 16.63644 | 134181.921 | 96.76 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2970563 | 8.08331 | 65196.323 | 99.41 |
| ^3B2 | 2 | 0.5445739 | 14.81861 | 119520.154 | 98.48 |
| ^3B2 | 3 | 0.5825761 | 15.85270 | 127860.665 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5308251 | 14.44448 | 116502.631 | 97.16 |
| ^1A2 | 2 | 0.5412612 | 14.72847 | 118793.111 | 96.69 |
| ^1A2 | 3 | 0.7961069 | 21.66317 | 174725.264 | 95.77 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5011489 | 13.63696 | 109989.472 | 99.21 |
| ^3A2 | 2 | 0.5300424 | 14.42319 | 116330.850 | 99.00 |
| ^3A2 | 3 | 0.7880778 | 21.44469 | 172963.091 | 98.73 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.5212516426
2 ^1A1 -112.4853925759
3 ^1A1 -112.4452439995
1 ^3A1 -112.5598147799
2 ^3A1 -112.5517458837
3 ^3A1 -112.5255052119
1 ^1B1 -112.6360739492
2 ^1B1 -112.4362161598
3 ^1B1 -112.4152759254
1 ^3B1 -112.7295974406
2 ^3B1 -112.4820798522
3 ^3B1 -112.4440776881
1 ^1B2 -112.6360739492
2 ^1B2 -112.4362161598
3 ^1B2 -112.4152759254
1 ^3B2 -112.7295974406
2 ^3B2 -112.4820798522
3 ^3B2 -112.4440776881
1 ^1A2 -112.4958286952
2 ^1A2 -112.4853925014
3 ^1A2 -112.2305468596
1 ^3A2 -112.5255048325
2 ^3A2 -112.4966113869
3 ^3A2 -112.2385759113
Total SCF energy: -112.6926088500
Total RSTAR energy: -113.0266537466
Total CCSD energy: -113.0318020527
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5033070 | 13.69568 | 110463.107 | 94.53 |
| ^1A1 | 2 | 0.5286954 | 14.38653 | 116035.236 | 95.09 |
| ^1A1 | 3 | 0.5758976 | 15.67097 | 126394.906 | 95.39 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4581369 | 12.46654 | 100549.426 | 99.12 |
| ^3A1 | 2 | 0.4741440 | 12.90212 | 104062.588 | 98.73 |
| ^3A1 | 3 | 0.4938009 | 13.43700 | 108376.759 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3869456 | 10.52933 | 84924.743 | 94.72 |
| ^1B1 | 2 | 0.5899707 | 16.05392 | 129483.591 | 93.25 |
| ^1B1 | 3 | 0.6102704 | 16.60630 | 133938.879 | 94.95 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2964049 | 8.06559 | 65053.364 | 99.15 |
| ^3B1 | 2 | 0.5460189 | 14.85793 | 119837.288 | 98.40 |
| ^3B1 | 3 | 0.5789091 | 15.75292 | 127055.852 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3869456 | 10.52933 | 84924.743 | 94.72 |
| ^1B2 | 2 | 0.5899707 | 16.05392 | 129483.591 | 93.25 |
| ^1B2 | 3 | 0.6102704 | 16.60630 | 133938.879 | 94.95 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2964049 | 8.06559 | 65053.364 | 99.15 |
| ^3B2 | 2 | 0.5460189 | 14.85793 | 119837.288 | 98.40 |
| ^3B2 | 3 | 0.5789091 | 15.75292 | 127055.852 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5239454 | 14.25728 | 114992.733 | 96.11 |
| ^1A2 | 2 | 0.5286957 | 14.38654 | 116035.303 | 93.83 |
| ^1A2 | 3 | 0.7881544 | 21.44677 | 172979.887 | 93.58 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4938012 | 13.43701 | 108376.835 | 99.02 |
| ^3A2 | 2 | 0.5173827 | 14.07870 | 113552.366 | 98.30 |
| ^3A2 | 3 | 0.7803873 | 21.23542 | 171275.213 | 98.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.5284951003
2 ^1A1 -112.5031066118
3 ^1A1 -112.4559044795
1 ^3A1 -112.5736651564
2 ^3A1 -112.5576580106
3 ^3A1 -112.5380012015
1 ^1B1 -112.6448564506
2 ^1B1 -112.4418313974
3 ^1B1 -112.4215316112
1 ^3B1 -112.7353971129
2 ^3B1 -112.4857831875
3 ^3B1 -112.4528929916
1 ^1B2 -112.6448564506
2 ^1B2 -112.4418313974
3 ^1B2 -112.4215316112
1 ^3B2 -112.7353971129
2 ^3B2 -112.4857831875
3 ^3B2 -112.4528929916
1 ^1A2 -112.5078566063
2 ^1A2 -112.5031063070
3 ^1A2 -112.2436476904
1 ^3A2 -112.5380008539
2 ^3A2 -112.5144194008
3 ^3A2 -112.2514147534
Total SCF energy: -112.6926088500
Total RSTAR energy: -113.0318020527
Total CC3 energy: -113.0449580482
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4982863 | 13.55906 | 109361.197 | 93.33 |
| ^1A1 | 2 | 0.5262323 | 14.31951 | 115494.648 | 93.97 |
| ^1A1 | 3 | 0.5719557 | 15.56371 | 125529.770 | 94.50 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4591520 | 12.49416 | 100772.209 | 98.94 |
| ^3A1 | 2 | 0.4695031 | 12.77583 | 103044.015 | 98.49 |
| ^3A1 | 3 | 0.4940070 | 13.44262 | 108422.014 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3840747 | 10.45121 | 84294.661 | 93.66 |
| ^1B1 | 2 | 0.5863112 | 15.95434 | 128680.426 | 90.77 |
| ^1B1 | 3 | 0.6064829 | 16.50324 | 133107.613 | 93.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2949103 | 8.02492 | 64725.334 | 98.99 |
| ^3B1 | 2 | 0.5452015 | 14.83569 | 119657.902 | 97.80 |
| ^3B1 | 3 | 0.5751761 | 15.65134 | 126236.569 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3840747 | 10.45121 | 84294.661 | 93.66 |
| ^1B2 | 2 | 0.5863112 | 15.95434 | 128680.426 | 90.77 |
| ^1B2 | 3 | 0.6064829 | 16.50324 | 133107.613 | 93.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2949103 | 8.02492 | 64725.334 | 98.99 |
| ^3B2 | 2 | 0.5452015 | 14.83569 | 119657.902 | 97.80 |
| ^3B2 | 3 | 0.5751761 | 15.65134 | 126236.569 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5226005 | 14.22068 | 114697.556 | 95.36 |
| ^1A2 | 2 | 0.5262321 | 14.31950 | 115494.600 | 92.26 |
| ^1A2 | 3 | 0.7826213 | 21.29621 | 171765.523 | 31.30 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4940075 | 13.44263 | 108422.113 | 98.83 |
| ^3A2 | 2 | 0.5148395 | 14.00949 | 112994.201 | 97.82 |
| ^3A2 | 3 | 0.7577192 | 20.61859 | 166300.131 | 6.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.5466717673
2 ^1A1 -112.5187257062
3 ^1A1 -112.4730023249
1 ^3A1 -112.5858060776
2 ^3A1 -112.5754549667
3 ^3A1 -112.5509510006
1 ^1B1 -112.6608833075
2 ^1B1 -112.4586468823
3 ^1B1 -112.4384751351
1 ^3B1 -112.7500477254
2 ^3B1 -112.4997565239
3 ^3B1 -112.4697819135
1 ^1B2 -112.6608833075
2 ^1B2 -112.4586468823
3 ^1B2 -112.4384751351
1 ^3B2 -112.7500477254
2 ^3B2 -112.4997565239
3 ^3B2 -112.4697819135
1 ^1A2 -112.5223575234
2 ^1A2 -112.5187259259
3 ^1A2 -112.2623367315
1 ^3A2 -112.5509505493
2 ^3A2 -112.5301185829
3 ^3A2 -112.2872388918
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 9957.885 1041.366
Date and time (Linux) : Wed Oct 9 15:29:54 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 45 minutes 59 seconds
Total wall time used in DALTON: 17 minutes 22 seconds
Date and time (Linux) : Wed Oct 9 15:29:54 2019
Host name : nazare079.cluster
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