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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 15:12:53 2019
Host name : nazare077.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 1.900
*******************************************************************
*********** 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 0.81443362 Isotope 1
6 : 0.00000000 0.00000000 -1.08556638 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 -1.0855663788
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8144336212
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 : 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.930962 0.000000 1.000000 0.000000
IC 6.930962 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 72916.15 MHz ( 2.432221 cm-1)
@ Nuclear repulsion energy : 25.263157894737 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 0.00207070 0.00526319 0.01755610
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.63 seconds
Total CPU time used in HERMIT: 0.67 seconds
Total wall time used in HERMIT: 0.16 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
-20.688874 -11.358512 -1.630637 -0.790807 -0.431393
-0.104678
Huckel EWMO eigenvalues for symmetry : 2
-0.743665 -0.279435
Huckel EWMO eigenvalues for symmetry : 3
-0.743665 -0.279435
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:12:54 2019
Host name : nazare077.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -112.357136015 2.88D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.002472
@ MULPOP C 0.28; O -0.28;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.728528410 7.00D-01 -3.71D-01 5 1 1 0
Virial theorem: -V/T = 1.986325
@ MULPOP C -0.01; O 0.01;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -112.747100539 1.56D-01 -1.86D-02 5 1 1 0
Virial theorem: -V/T = 1.994326
@ MULPOP C -0.10; O 0.10;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -112.748693130 7.90D-02 -1.59D-03 5 1 1 0
Virial theorem: -V/T = 1.992917
@ MULPOP C -0.08; O 0.08;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.748968484 1.62D-02 -2.75D-04 5 1 1 0
Virial theorem: -V/T = 1.993649
@ MULPOP C -0.10; O 0.10;
-----------------------------------------------------------------------------
@ 6 -112.748985894 2.09D-03 -1.74D-05 5 1 1 0
Virial theorem: -V/T = 1.993557
@ MULPOP C -0.10; O 0.10;
-----------------------------------------------------------------------------
@ 7 -112.748986240 1.66D-04 -3.46D-07 5 1 1 0
Virial theorem: -V/T = 1.993568
@ MULPOP C -0.10; O 0.10;
-----------------------------------------------------------------------------
@ 8 -112.748986243 2.91D-05 -2.50D-09 5 1 1 0
Virial theorem: -V/T = 1.993569
@ MULPOP C -0.10; O 0.10;
-----------------------------------------------------------------------------
@ 9 -112.748986243 3.94D-06 -7.14D-11 5 1 1 0
Virial theorem: -V/T = 1.993569
@ MULPOP C -0.10; O 0.10;
-----------------------------------------------------------------------------
@ 10 -112.748986243 6.93D-07 -1.79D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -112.748986242637 6.93D-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 -20.65766500 -11.30461344 -1.60935138 -0.81494184 -0.53677378
0.26394624 0.33600983 0.64929396 0.82092606 0.92762925
1.07777883 1.25102452 1.70849358 1.80293788 2.30881214
2.76816820 2.98279201 3.20854506 3.27782578 3.47727467
4.02099783 5.24573258 5.71958726 6.12944282 6.75896070
2 B1 -0.69891023 0.18153082 0.43461889 0.78180039 1.10932314
1.87244692 2.24523324 2.92536272 3.30402539 3.40949666
3.87957566 4.39982627 5.53292555 6.94940923 7.22047959
7.74540012
3 B2 -0.69891023 0.18153082 0.43461889 0.78180039 1.10932314
1.87244692 2.24523324 2.92536272 3.30402539 3.40949666
3.87957566 4.39982627 5.53292555 6.94940923 7.22047959
7.74540012
4 A2 0.82092606 1.80293788 3.20854506 3.27782578 6.12944282
6.75896070
E(LUMO) : 0.18153082 au (symmetry 3)
- E(HOMO) : -0.53677378 au (symmetry 1)
------------------------------------------
gap : 0.71830460 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.384 0.077
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.748986242637
@ Nuclear repulsion: 25.263157894737
@ Electronic energy: -138.012144137374
@ Final gradient norm: 0.000000693398
Date and time (Linux) : Wed Oct 9 15:12:54 2019
Host name : nazare077.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 0.0006 0.9982 -0.0399 0.0131 0.0109 -0.1182 -0.0019
2 C :s 0.0023 -0.0008 0.4311 -0.4521 0.6582 -0.2743 0.3376
3 C :s 0.0004 0.0060 -0.0055 -0.0056 -0.0131 0.3442 0.7928
4 C :s 0.0008 -0.0040 -0.1279 0.1659 0.2460 -3.6301 -2.5153
5 C :pz 0.0013 0.0124 0.4284 -0.2809 -0.7211 -0.1064 -0.2566
6 C :pz 0.0003 -0.0059 -0.0925 0.0508 0.0901 -0.4147 -0.3285
7 C :pz 0.0004 -0.0037 -0.1343 0.1187 0.1333 -1.7198 1.4633
8 C :dxx -0.0001 -0.0002 -0.0089 0.0047 0.0065 0.0416 0.1073
9 C :dyy -0.0001 -0.0002 -0.0089 0.0047 0.0065 0.0416 0.1073
10 C :dzz -0.0001 0.0019 0.0211 -0.0133 -0.0128 0.0365 0.0656
11 C :dxx 0.0000 0.0014 -0.0118 0.0005 0.0029 0.3170 0.6124
12 C :dyy 0.0000 0.0014 -0.0118 0.0005 0.0029 0.3170 0.6124
13 C :dzz 0.0001 0.0021 0.0139 -0.0107 -0.0133 0.1256 0.7041
14 C :fxxz 0.0001 0.0001 -0.0012 0.0018 -0.0006 0.0117 0.0230
15 C :fyyz 0.0001 0.0001 -0.0012 0.0018 -0.0006 0.0117 0.0230
16 C :fzzz -0.0001 0.0006 0.0055 -0.0026 -0.0034 -0.0090 0.0253
17 O :s 0.9952 -0.0026 -0.0282 0.0140 0.0060 0.0224 0.0205
18 O :s -0.0147 -0.0038 0.7588 0.4984 -0.0983 0.3437 -0.0273
19 O :s 0.0068 0.0004 -0.0098 0.0094 0.0029 -0.2060 0.0733
20 O :s -0.0038 -0.0004 -0.1407 0.1225 -0.0278 3.4465 -1.4810
21 O :pz -0.0051 -0.0040 -0.3237 0.8286 0.2980 0.0773 0.1132
22 O :pz 0.0045 0.0062 0.0966 -0.0911 -0.0501 -0.1137 -0.1487
23 O :pz 0.0027 0.0020 0.1021 -0.0976 -0.0197 -0.5795 0.3061
24 O :dxx 0.0010 0.0002 -0.0017 0.0038 0.0015 -0.0217 0.0067
25 O :dyy 0.0010 0.0002 -0.0017 0.0038 0.0015 -0.0217 0.0067
26 O :dzz 0.0015 0.0005 0.0089 -0.0068 -0.0038 -0.0189 0.0011
27 O :dxx 0.0026 0.0001 -0.0085 0.0133 0.0080 -0.1836 0.0499
28 O :dyy 0.0026 0.0001 -0.0085 0.0133 0.0080 -0.1836 0.0499
29 O :dzz 0.0021 -0.0012 0.0006 0.0014 0.0011 -0.1194 0.1041
Orbital 8 9 10 11 12 13 14
1 C :s -0.2918 -0.0000 -0.1185 0.2626 0.4147 -0.0444 0.0000
2 C :s -1.1824 -0.0000 -0.3507 1.0388 2.4965 -0.6046 0.0000
3 C :s -0.6542 0.0000 0.4470 0.6435 -1.9181 0.4409 0.0000
4 C :s 1.3240 -0.0000 -2.1328 2.1709 2.2005 0.0707 0.0000
5 C :pz -0.0116 0.0000 0.1656 0.1532 -0.2934 -1.7596 -0.0000
6 C :pz -1.0826 -0.0000 0.6245 0.9414 -1.1201 1.5116 0.0000
7 C :pz 0.2721 -0.0000 -1.4600 1.8112 -0.5157 0.1419 0.0000
8 C :dxx -0.0483 -0.0149 0.0625 0.0472 -0.2321 -0.0209 0.0194
9 C :dyy -0.0483 0.0149 0.0625 0.0472 -0.2321 -0.0209 -0.0194
10 C :dzz -0.0730 -0.0000 0.0336 0.1390 -0.2669 0.2259 0.0000
11 C :dxx -0.4037 0.4917 0.6512 0.4985 -1.4019 0.4911 -0.2465
12 C :dyy -0.4037 -0.4917 0.6512 0.4985 -1.4019 0.4911 0.2465
13 C :dzz -0.5168 -0.0000 -0.4668 0.4001 -1.9627 -0.6218 0.0000
14 C :fxxz 0.0446 0.0132 -0.0413 -0.0678 0.0202 -0.1539 0.0458
15 C :fyyz 0.0446 -0.0132 -0.0413 -0.0678 0.0202 -0.1539 -0.0458
16 C :fzzz 0.0660 0.0000 -0.1109 -0.0123 -0.0061 -0.1424 -0.0000
17 O :s -0.0400 -0.0000 0.0703 0.1780 0.0760 0.1860 0.0000
18 O :s 0.0490 0.0000 -0.0851 0.9267 0.2217 0.9542 0.0000
19 O :s 0.2346 0.0000 -0.0549 1.2774 0.0908 0.6127 -0.0000
20 O :s 0.5886 0.0000 2.2581 -10.9543 2.6770 -2.2680 -0.0000
21 O :pz 0.1999 -0.0000 0.3878 0.2559 0.1848 -0.4820 0.0000
22 O :pz 0.7177 -0.0000 -0.3795 -0.2131 -0.3906 -0.8533 0.0000
23 O :pz -2.3738 -0.0000 0.2885 2.3150 -1.2588 1.4883 0.0000
24 O :dxx 0.0345 0.0068 -0.0140 0.1062 -0.0016 0.0546 -0.0053
25 O :dyy 0.0345 -0.0068 -0.0140 0.1062 -0.0016 0.0546 0.0053
26 O :dzz 0.0106 -0.0000 -0.0025 0.1071 0.0195 0.0243 -0.0000
27 O :dxx 0.1709 0.0365 -0.0656 0.9757 0.0551 0.6037 0.5151
28 O :dyy 0.1709 -0.0365 -0.0656 0.9757 0.0551 0.6037 -0.5151
29 O :dzz 0.2514 -0.0000 -0.0564 1.0291 0.1733 0.0415 0.0000
30 O :fxxz -0.0424 0.0017 -0.0003 0.0156 0.0247 0.0217 -0.0013
31 O :fyyz -0.0424 -0.0017 -0.0003 0.0156 0.0247 0.0217 0.0013
32 O :fzzz -0.0637 -0.0000 0.0225 0.0377 0.0082 0.0841 -0.0000
Orbital 15
1 C :s -0.5361
2 C :s -2.2714
3 C :s -1.9460
4 C :s 0.6066
5 C :pz 1.3194
6 C :pz -6.1155
7 C :pz -1.0580
8 C :dxx -0.2181
9 C :dyy -0.2181
10 C :dzz -0.2599
11 C :dxx -0.6352
12 C :dyy -0.6352
13 C :dzz -1.6806
14 C :fxxz 0.1741
15 C :fyyz 0.1741
16 C :fzzz 0.2282
17 O :s 0.0126
18 O :s -0.0934
19 O :s 0.2675
20 O :s 6.3256
21 O :pz -1.1679
22 O :pz 0.4466
23 O :pz -2.6938
24 O :dxx 0.0209
25 O :dyy 0.0209
26 O :dzz 0.0335
27 O :dxx 0.0212
28 O :dyy 0.0212
29 O :dzz 0.9339
30 O :fxxz -0.0553
31 O :fyyz -0.0553
32 O :fzzz -0.1536
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.4991 -0.6047 0.2788 0.3257 0.2535 -4.5012 -0.9073
2 C :px -0.0564 0.2534 1.6608 -0.2733 0.1238 7.2881 -0.1284
3 C :px -0.1040 -0.8405 -1.1822 -1.2127 0.4018 0.6917 -0.2648
4 C :dxz 0.0347 0.0198 0.0198 -0.0354 0.0144 0.0076 0.0681
5 C :dxz 0.0398 -0.0301 -0.0103 -0.6097 1.5806 0.4425 -1.3228
6 C :fxxx -0.0001 -0.0229 -0.1100 0.0175 0.0042 -0.4946 -0.0444
7 C :fxyy -0.0001 -0.0229 -0.1100 0.0175 0.0042 -0.4946 -0.0444
8 C :fxzz 0.0087 -0.0247 -0.1067 -0.0642 0.1019 -0.4511 -0.2312
9 O :px 0.8006 0.5229 -0.1199 -0.3303 -0.0745 -0.0502 0.2704
10 O :px -0.0155 -0.1105 0.0864 -1.0034 -1.1000 -0.2364 0.0178
11 O :px -0.0433 0.4553 -0.2631 2.2610 -0.6982 -0.4026 1.3559
12 O :dxz -0.0150 0.0073 -0.0197 0.0247 -0.0291 -0.0033 -0.0000
13 O :dxz -0.0307 -0.0100 -0.0233 -0.1966 0.1768 0.2959 -1.6193
14 O :fxxx 0.0005 0.0097 -0.0080 0.0712 0.0642 0.0131 0.0204
15 O :fxyy 0.0005 0.0097 -0.0080 0.0712 0.0642 0.0131 0.0204
16 O :fxzz 0.0060 0.0107 -0.0085 0.0921 0.0406 -0.0434 0.0687
Orbital 8 9 10 11
1 C :px -0.0000 0.0458 0.0515 -1.0956
2 C :px 0.0000 -0.3895 -1.0037 6.6694
3 C :px 0.0000 0.2182 -0.2855 -0.4531
4 C :dxz 0.0000 -0.7898 -0.1768 -0.1334
5 C :dxz 0.0000 1.0080 -0.3155 0.1297
6 C :fxxx -0.2024 0.0140 0.2480 -0.9502
7 C :fxyy 0.6073 0.0140 0.2480 -0.9502
8 C :fxzz -0.0000 0.6136 -0.4203 -0.9334
9 O :px -0.0000 1.4190 3.1717 0.9882
10 O :px 0.0000 -2.6812 -4.4217 -1.4241
11 O :px -0.0000 -0.6139 0.0048 -0.2067
12 O :dxz 0.0000 0.0466 0.0229 0.0234
13 O :dxz 0.0000 0.1316 -0.3687 -0.1290
14 O :fxxx -0.0106 0.1665 0.3248 0.0954
15 O :fxyy 0.0319 0.1665 0.3248 0.0954
16 O :fxzz 0.0000 0.0533 0.4467 0.0912
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.4991 -0.6047 0.2788 0.3257 0.2535 -4.5012 -0.9073
2 C :py -0.0564 0.2534 1.6608 -0.2733 0.1238 7.2881 -0.1284
3 C :py -0.1040 -0.8405 -1.1822 -1.2127 0.4018 0.6917 -0.2648
4 C :dyz 0.0347 0.0198 0.0198 -0.0354 0.0144 0.0076 0.0681
5 C :dyz 0.0398 -0.0301 -0.0103 -0.6097 1.5806 0.4425 -1.3228
6 C :fxxy -0.0001 -0.0229 -0.1100 0.0175 0.0042 -0.4946 -0.0444
7 C :fyyy -0.0001 -0.0229 -0.1100 0.0175 0.0042 -0.4946 -0.0444
8 C :fyzz 0.0087 -0.0247 -0.1067 -0.0642 0.1019 -0.4511 -0.2312
9 O :py 0.8006 0.5229 -0.1199 -0.3303 -0.0745 -0.0502 0.2704
10 O :py -0.0155 -0.1105 0.0864 -1.0034 -1.1000 -0.2364 0.0178
11 O :py -0.0433 0.4553 -0.2631 2.2610 -0.6982 -0.4026 1.3559
12 O :dyz -0.0150 0.0073 -0.0197 0.0247 -0.0291 -0.0033 -0.0000
13 O :dyz -0.0307 -0.0100 -0.0233 -0.1966 0.1768 0.2959 -1.6193
14 O :fxxy 0.0005 0.0097 -0.0080 0.0712 0.0642 0.0131 0.0204
15 O :fyyy 0.0005 0.0097 -0.0080 0.0712 0.0642 0.0131 0.0204
16 O :fyzz 0.0060 0.0107 -0.0085 0.0921 0.0406 -0.0434 0.0687
Orbital 8 9 10 11
1 C :py -0.0000 0.0458 0.0515 -1.0956
2 C :py 0.0000 -0.3895 -1.0037 6.6694
3 C :py 0.0000 0.2182 -0.2855 -0.4531
4 C :dyz 0.0000 -0.7898 -0.1768 -0.1334
5 C :dyz -0.0000 1.0080 -0.3155 0.1297
6 C :fxxy 0.6073 0.0140 0.2480 -0.9502
7 C :fyyy -0.2024 0.0140 0.2480 -0.9502
8 C :fyzz -0.0000 0.6136 -0.4203 -0.9334
9 O :py -0.0000 1.4190 3.1717 0.9882
10 O :py 0.0000 -2.6812 -4.4217 -1.4241
11 O :py -0.0000 -0.6139 0.0048 -0.2067
12 O :dyz 0.0000 0.0466 0.0229 0.0234
13 O :dyz 0.0000 0.1316 -0.3687 -0.1290
14 O :fxxy 0.0319 0.1665 0.3248 0.0954
15 O :fyyy -0.0106 0.1665 0.3248 0.0954
16 O :fyzz 0.0000 0.0533 0.4467 0.0912
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy -0.0299 0.0387 -0.9434 0.6721 0.3024 -0.0659
2 C :dxy 0.9835 -0.4929 0.3526 -0.5254 0.0598 -0.1954
3 C :fxyz 0.0265 0.0915 -0.6035 -0.9299 0.5154 -0.2384
4 O :dxy 0.0136 -0.0106 -0.0317 -0.0049 -0.3342 -1.1304
5 O :dxy 0.0731 1.0303 0.3966 0.5162 -0.1372 0.7629
6 O :fxyz 0.0034 -0.0027 0.0915 -0.0261 1.0640 -0.3780
Total CPU time used in SIRIUS : 0.43 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:12:54 2019
Host name : nazare077.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6577
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3046
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 : -113.0868469233819269
Iter. 1: Coupled cluster CC2 energy : -113.0866321100998562
Iter. 2: Coupled cluster CC2 energy : -113.0905745824342716
Iter. 3: Coupled cluster CC2 energy : -113.0914672156377065
Iter. 4: Coupled cluster CC2 energy : -113.0913474989003049
Iter. 5: Coupled cluster CC2 energy : -113.0913385018800597
Iter. 6: Coupled cluster CC2 energy : -113.0913422184653427
Iter. 7: Coupled cluster CC2 energy : -113.0913422268820341
CC2 energy converged to within 0.10D-07 is -113.091342226882
Final 2-norm of the CC vector function: 1.64563915D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7489862426
Total MP2 energy: -113.0868469234
Total CC2 energy: -113.0913422269
+--------------------------------------------+
! 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 0.4931337990 13.4188532712
2 0.5076559679 13.8140215889
3 0.5782775580 15.7357328103
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.598208427894193
@@ 1 2 -112.583686258986901
@@ 1 3 -112.513064668896746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1365 %
Double Excitation Contribution : 2.8635 %
||T1||/||T2|| : 5.8243
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 | | -0.662405 |
| 2 2 | 2 1 | 83 | | 0.199660 |
| 3 3 | 1 1 | 97 | | 0.662406 |
| 3 3 | 2 1 | 98 | | -0.199661 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.051316 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.051314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197116
Printed all double excitations greater than 0.033844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1644 %
Double Excitation Contribution : 3.8356 %
||T1||/||T2|| : 5.0071
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 | | 0.952468 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.059085 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.064363 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.052668 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.061922 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.052668 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.061922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.196127
Printed all double excitations greater than 0.039170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1156 %
Double Excitation Contribution : 2.8844 %
||T1||/||T2|| : 5.8026
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 | | 0.907581 |
| 2 2 | 1 1 | 82 | | 0.217801 |
| 3 3 | 1 1 | 97 | | 0.217798 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.073833 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.042076 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.042077 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.037977 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.037977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.197095
Printed all double excitations greater than 0.033967
--------------------------
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 0.4192329059 11.4079076767
2 0.4526103853 12.3161550914
3 0.4781560841 13.0112889173
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.672109320952899
@@ 1 2 -112.638731841597775
@@ 1 3 -112.613186142763141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2529 %
Double Excitation Contribution (+/-): 0.3267 % / 0.4204 %
||T1||/||T2|| : 11.5264
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 | | 0.649223 |
| 2 2 | 2 1 | 83 | | -0.227670 |
| 3 3 | 1 1 | 97 | | 0.649246 |
| 3 3 | 2 1 | 98 | | -0.227681 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.033033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199252
Printed all double excitations greater than 0.017287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1609 %
Double Excitation Contribution (+/-): 0.1958 % / 0.6432 %
||T1||/||T2|| : 10.8712
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 | | -0.658881 |
| 2 2 | 2 1 | 83 | | 0.217227 |
| 3 3 | 1 1 | 97 | | 0.658863 |
| 3 3 | 2 1 | 98 | | -0.217217 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.039453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0052 %
Double Excitation Contribution (+/-): 0.2831 % / 0.7116 %
||T1||/||T2|| : 9.9763
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 | | 0.949365 |
| 1 1 | 2 3 | 56 | | 0.244673 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.026190 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.022854 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.022986 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.028069 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.022986 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.028069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199003
Printed all double excitations greater than 0.019948
*******************************************************************************
--------------------------
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. 46
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3701661241 10.0727326241
2 0.5680007660 15.4560870762
3 0.6124249607 16.6649309046
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.721176102792356
@@ 2 2 -112.523341460843824
@@ 2 3 -112.478917266211170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4824 %
Double Excitation Contribution : 3.5176 %
||T1||/||T2|| : 5.2372
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 | | 0.936663 |
| 2 1 | 2 3 | 32 | | -0.205522 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.043828 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.043163 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.049201 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.058157 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.043541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.196451
Printed all double excitations greater than 0.037510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1698 %
Double Excitation Contribution : 5.8302 %
||T1||/||T2|| : 4.0190
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 | | -0.903044 |
| 2 1 | 2 2 | 17 | | 0.225925 |
| 2 1 | 1 3 | 31 | | 0.197099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.100100 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.084364 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.058827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.194082
Printed all double excitations greater than 0.048292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8738 %
Double Excitation Contribution : 3.1262 %
||T1||/||T2|| : 5.5667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.942491 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.043031 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.076067 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.038375 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.043133 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.040500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.196849
Printed all double excitations greater than 0.035362
*******************************************************************************
--------------------------
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. 46
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2780886233 7.5671763721
2 0.5166984990 14.0600813765
3 0.5877593753 15.9937461848
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.813253603614598
@@ 2 2 -112.574643727902099
@@ 2 3 -112.503582851563124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3758 %
Double Excitation Contribution (+/-): 0.1587 % / 0.4654 %
||T1||/||T2|| : 12.6177
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 | | 0.934467 |
| 2 1 | 2 3 | 32 | | -0.318932 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.016835 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.021351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.015801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3769 %
Double Excitation Contribution (+/-): 0.4788 % / 1.1443 %
||T1||/||T2|| : 7.7852
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 | | -0.931331 |
| 2 1 | 2 2 | 17 | | 0.298832 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.037790 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.035803 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.043819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198370
Printed all double excitations greater than 0.025481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1668 %
Double Excitation Contribution (+/-): 0.2154 % / 0.6177 %
||T1||/||T2|| : 10.9099
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 | | 0.311292 |
| 2 1 | 2 3 | 32 | | 0.920498 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (+) 3413 | 0.020705 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.025368 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.020333 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.022989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.018255
*******************************************************************************
--------------------------
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. 52
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3701661241 10.0727326241
2 0.5680007660 15.4560870762
3 0.6124249607 16.6649309046
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.721176102792356
@@ 3 2 -112.523341460843824
@@ 3 3 -112.478917266211155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4824 %
Double Excitation Contribution : 3.5176 %
||T1||/||T2|| : 5.2372
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 | | 0.936663 |
| 3 1 | 2 3 | 32 | | -0.205522 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.043163 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.049201 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.043828 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.043541 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.058157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.196451
Printed all double excitations greater than 0.037510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1698 %
Double Excitation Contribution : 5.8302 %
||T1||/||T2|| : 4.0190
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 | | -0.903044 |
| 3 1 | 2 2 | 17 | | 0.225925 |
| 3 1 | 1 3 | 31 | | 0.197099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.084364 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.100100 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.058827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.194082
Printed all double excitations greater than 0.048292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8738 %
Double Excitation Contribution : 3.1262 %
||T1||/||T2|| : 5.5667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.942491 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.043031 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.076067 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.038375 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.043133 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.040500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.196849
Printed all double excitations greater than 0.035362
*******************************************************************************
--------------------------
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. 52
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2780886233 7.5671763721
2 0.5166984990 14.0600813765
3 0.5877593753 15.9937461848
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.813253603614598
@@ 3 2 -112.574643727902099
@@ 3 3 -112.503582851563110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3758 %
Double Excitation Contribution (+/-): 0.1587 % / 0.4654 %
||T1||/||T2|| : 12.6177
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 | | 0.934467 |
| 3 1 | 2 3 | 32 | | -0.318932 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.016835 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.021351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.015801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3769 %
Double Excitation Contribution (+/-): 0.4788 % / 1.1443 %
||T1||/||T2|| : 7.7852
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 | | -0.931331 |
| 3 1 | 2 2 | 17 | | 0.298832 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.043819 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.037790 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.035803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198370
Printed all double excitations greater than 0.025481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1668 %
Double Excitation Contribution (+/-): 0.2154 % / 0.6177 %
||T1||/||T2|| : 10.9099
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 | | 0.311292 |
| 3 1 | 2 3 | 32 | | 0.920498 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 23 17 1 2 | 74 44 | (+) 3428 | 0.020705 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.025368 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.020333 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.022989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.018255
*******************************************************************************
--------------------------
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 0.4820050361 13.1160242292
2 0.4931339892 13.4188584469
3 0.7713688359 20.9900137604
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.609337190753124
@@ 4 2 -112.598208237689704
@@ 4 3 -112.319973391013804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9550 %
Double Excitation Contribution : 3.0450 %
||T1||/||T2|| : 5.6428
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 | | -0.658141 |
| 2 3 | 2 1 | 35 | | 0.206108 |
| 3 2 | 1 1 | 19 | | 0.658165 |
| 3 2 | 2 1 | 20 | | -0.206115 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.045487 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.045486 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.045486 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.045487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196932
Printed all double excitations greater than 0.034900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4444 %
Double Excitation Contribution : 3.5556 %
||T1||/||T2|| : 5.2082
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 | | 0.660042 |
| 2 3 | 2 1 | 35 | | -0.198951 |
| 3 2 | 1 1 | 19 | | 0.660040 |
| 3 2 | 2 1 | 20 | | -0.198949 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.053782 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.048488 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.053782 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.048487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196412
Printed all double excitations greater than 0.037712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3740 %
Double Excitation Contribution : 4.6260 %
||T1||/||T2|| : 4.5406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 35 | | 0.660369 |
| 3 2 | 2 1 | 20 | | 0.660386 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | 0.058917 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | 0.062336 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | 0.062335 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | 0.058918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.195319
Printed all double excitations greater than 0.043016
*******************************************************************************
--------------------------
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 0.4526100457 12.3161458516
2 0.4810965539 13.0913031693
3 0.7648569306 20.8128158032
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.638732181153557
@@ 4 2 -112.610245673018014
@@ 4 3 -112.326485296320115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1609 %
Double Excitation Contribution (+/-): 0.1958 % / 0.6432 %
||T1||/||T2|| : 10.8711
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 | | 0.658878 |
| 2 3 | 2 1 | 35 | | -0.217223 |
| 3 2 | 1 1 | 19 | | 0.658866 |
| 3 2 | 2 1 | 20 | | -0.217222 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.021037 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.018414 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.021037 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.018414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9455 %
Double Excitation Contribution (+/-): 0.2277 % / 0.8268 %
||T1||/||T2|| : 9.6867
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 | | 0.665093 |
| 2 3 | 2 1 | 35 | | -0.207195 |
| 3 2 | 1 1 | 19 | | -0.665085 |
| 3 2 | 2 1 | 20 | | 0.207194 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.025623 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.025623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198943
Printed all double excitations greater than 0.020538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6104 %
Double Excitation Contribution (+/-): 0.3436 % / 1.0460 %
||T1||/||T2|| : 8.4240
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 | | 0.212233 |
| 2 3 | 2 1 | 35 | | 0.666550 |
| 3 2 | 1 1 | 19 | | 0.212281 |
| 3 2 | 2 1 | 20 | | 0.666697 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.027877 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.029643 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.029634 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.027886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.023576
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 : -113.0913422268820341
Iter. 1: Coupled cluster CCSD energy : -113.0865396987282026
Iter. 2: Coupled cluster CCSD energy : -113.0932922377478036
Iter. 3: Coupled cluster CCSD energy : -113.0941036402219027
Iter. 4: Coupled cluster CCSD energy : -113.0941034659626183
Iter. 5: Coupled cluster CCSD energy : -113.0941281743515958
Iter. 6: Coupled cluster CCSD energy : -113.0941215038788670
Iter. 7: Coupled cluster CCSD energy : -113.0941205442635891
Iter. 8: Coupled cluster CCSD energy : -113.0941203035470295
Iter. 9: Coupled cluster CCSD energy : -113.0941201486088090
Iter. 10: Coupled cluster CCSD energy : -113.0941201214070162
Iter. 11: Coupled cluster CCSD energy : -113.0941201053086473
Iter. 12: Coupled cluster CCSD energy : -113.0941201052447269
CCSD energy converged to within 0.10D-07 is -113.094120105245
Final 2-norm of the CC vector function: 5.09370703D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7489862426
Total RSTAR energy: -113.0913422269
Total CCSD energy: -113.0941201052
+--------------------------------------------+
! 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 0.4791475398 13.0382677981
2 0.5060503175 13.7703296189
3 0.5734676094 15.6048474510
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.614972565468364
@@ 1 2 -112.588069787749035
@@ 1 3 -112.520652495857959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9388 %
Double Excitation Contribution : 5.0612 %
||T1||/||T2|| : 4.3311
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 | | -0.651392 |
| 2 2 | 2 1 | 83 | | 0.207307 |
| 3 3 | 1 1 | 97 | | 0.651392 |
| 3 3 | 2 1 | 98 | | -0.207307 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.065057 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.045070 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.065057 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.045070 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.050713 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.050713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.194873
Printed all double excitations greater than 0.044994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2055 %
Double Excitation Contribution : 5.7945 %
||T1||/||T2|| : 4.0321
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 | | 0.943197 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.063870 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.076227 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.051335 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.065061 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.076751 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.065061 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.076751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.194119
Printed all double excitations greater than 0.048144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8803 %
Double Excitation Contribution : 5.1197 %
||T1||/||T2|| : 4.3049
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 | | 0.904460 |
| 2 2 | 1 1 | 82 | | 0.195810 |
| 3 3 | 1 1 | 97 | | 0.195810 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.096777 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.047510 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.047510 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.069643 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.069643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.194813
Printed all double excitations greater than 0.045254
--------------------------
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 0.4091513159 11.1335736580
2 0.4440183996 12.0823552675
3 0.4776521740 12.9975768268
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.684968789308130
@@ 1 2 -112.650101705654990
@@ 1 3 -112.616467931195700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0959 %
Double Excitation Contribution (+/-): 0.3468 % / 0.5573 %
||T1||/||T2|| : 10.4693
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 | | 0.647449 |
| 2 2 | 2 1 | 83 | | -0.230150 |
| 3 3 | 1 1 | 97 | | 0.647449 |
| 3 3 | 2 1 | 98 | | -0.230150 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.034120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9565 %
Double Excitation Contribution (+/-): 0.1623 % / 0.8812 %
||T1||/||T2|| : 9.7380
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 | | -0.656308 |
| 2 2 | 2 1 | 83 | | 0.221188 |
| 3 3 | 1 1 | 97 | | 0.656309 |
| 3 3 | 2 1 | 98 | | -0.221188 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.044734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6129 %
Double Excitation Contribution (+/-): 0.2497 % / 1.1374 %
||T1||/||T2|| : 8.4317
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 | | 0.952291 |
| 1 1 | 2 3 | 56 | | 0.226401 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.030832 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.027317 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.030635 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.035954 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.030635 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.035954 |
| 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | 0.024126 |
| 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | 0.024126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198608
Printed all double excitations greater than 0.023555
*******************************************************************************
--------------------------
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 0.3669364470 9.9848486386
2 0.5676629451 15.4468945004
3 0.6103970571 16.6097488417
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.727183658293669
@@ 2 2 -112.526457160162636
@@ 2 3 -112.483723048134451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6310 %
Double Excitation Contribution : 5.3690 %
||T1||/||T2|| : 4.1983
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 | | 0.929994 |
| 2 1 | 2 3 | 32 | | -0.203953 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.047711 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.052853 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.062537 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.091323 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.054069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.194557
Printed all double excitations greater than 0.046342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7195 %
Double Excitation Contribution : 8.2805 %
||T1||/||T2|| : 3.3281
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 | | -0.881945 |
| 2 1 | 2 2 | 17 | | 0.235002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.101375 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.073500 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.112664 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.061686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9302
Printed all single excitations greater than 0.191541
Printed all double excitations greater than 0.057552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0287 %
Double Excitation Contribution : 4.9713 %
||T1||/||T2|| : 4.3721
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 | | 0.213676 |
| 2 1 | 2 3 | 32 | | 0.926223 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.115359 |
| 2 1 1 1 | 7 17 3 2 | 37 44 | 3391 | 0.047607 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.049018 |
| 2 1 1 1 | 13 19 2 2 | 28 46 | 3538 | -0.045628 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.053250 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.057374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.194965
Printed all double excitations greater than 0.044593
*******************************************************************************
--------------------------
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 0.2772076652 7.5432042843
2 0.5181930958 14.1007514240
3 0.5843447959 15.9008307527
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.816912440022193
@@ 2 2 -112.575927009471656
@@ 2 3 -112.509775309329910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1128 %
Double Excitation Contribution (+/-): 0.1447 % / 0.7425 %
||T1||/||T2|| : 10.5695
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 | | 0.932376 |
| 2 1 | 2 3 | 32 | | -0.320783 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.021638 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022617 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.019152 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.030389 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.021173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199111
Printed all double excitations greater than 0.018838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2953 %
Double Excitation Contribution (+/-): 0.3415 % / 1.3631 %
||T1||/||T2|| : 7.5936
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 | | -0.926473 |
| 2 1 | 2 2 | 17 | | 0.307476 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.035648 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.028786 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.042651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6440 %
Double Excitation Contribution (+/-): 0.2020 % / 1.1541 %
||T1||/||T2|| : 8.5290
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 | | 0.311864 |
| 2 1 | 2 3 | 32 | | 0.924270 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.047710 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.028063 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.033097 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.025338 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.024626 |
| 2 1 3 3 | 10 5 1 1 | 43 56 | (-) 11341 | 0.023880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023290
*******************************************************************************
--------------------------
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 0.3669364470 9.9848486386
2 0.5676629451 15.4468945004
3 0.6103970571 16.6097488417
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.727183658293669
@@ 3 2 -112.526457160162636
@@ 3 3 -112.483723048134451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6310 %
Double Excitation Contribution : 5.3690 %
||T1||/||T2|| : 4.1983
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 | | 0.929994 |
| 3 1 | 2 3 | 32 | | -0.203953 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.052853 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.062537 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.047711 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.054069 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.091323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.194557
Printed all double excitations greater than 0.046342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7195 %
Double Excitation Contribution : 8.2805 %
||T1||/||T2|| : 3.3281
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 | | -0.881945 |
| 3 1 | 2 2 | 17 | | 0.235002 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.073500 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.101375 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.061686 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.112664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9302
Printed all single excitations greater than 0.191541
Printed all double excitations greater than 0.057552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0287 %
Double Excitation Contribution : 4.9713 %
||T1||/||T2|| : 4.3721
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 | | 0.213676 |
| 3 1 | 2 3 | 32 | | 0.926223 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.115359 |
| 3 1 1 1 | 7 17 3 2 | 37 44 | 3391 | 0.047607 |
| 3 1 1 1 | 13 19 1 2 | 13 46 | 3523 | -0.045628 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.049018 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.053250 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.057374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.194965
Printed all double excitations greater than 0.044593
*******************************************************************************
--------------------------
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 0.2772076652 7.5432042843
2 0.5181930958 14.1007514240
3 0.5843447959 15.9008307527
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.816912440022193
@@ 3 2 -112.575927009471641
@@ 3 3 -112.509775309329910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1128 %
Double Excitation Contribution (+/-): 0.1447 % / 0.7425 %
||T1||/||T2|| : 10.5695
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 | | 0.932376 |
| 3 1 | 2 3 | 32 | | -0.320783 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.021638 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022617 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.019152 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.030389 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.021173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199111
Printed all double excitations greater than 0.018838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2953 %
Double Excitation Contribution (+/-): 0.3415 % / 1.3631 %
||T1||/||T2|| : 7.5936
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 | | -0.926473 |
| 3 1 | 2 2 | 17 | | 0.307476 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.042651 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.035648 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.028786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6440 %
Double Excitation Contribution (+/-): 0.2020 % / 1.1541 %
||T1||/||T2|| : 8.5290
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 | | 0.311864 |
| 3 1 | 2 3 | 32 | | 0.924270 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.024626 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.047710 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.028063 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.033097 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.025338 |
| 3 2 2 1 | 7 2 1 3 | 25 32 | (-) 10171 | 0.023880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023290
*******************************************************************************
--------------------------
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 0.4739236659 12.8961189577
2 0.4791470551 13.0382546101
3 0.7636230286 20.7792396220
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.620196439394078
@@ 4 2 -112.614973050118962
@@ 4 3 -112.330497076673964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8008 %
Double Excitation Contribution : 4.1992 %
||T1||/||T2|| : 4.7764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.651781 |
| 2 3 | 2 1 | 35 | | 0.211443 |
| 3 2 | 1 1 | 19 | | 0.651781 |
| 3 2 | 2 1 | 20 | | -0.211443 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.054130 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.054130 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.054130 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.054130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195756
Printed all double excitations greater than 0.040984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5140 %
Double Excitation Contribution : 6.4860 %
||T1||/||T2|| : 3.7971
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 | | 0.646488 |
| 2 3 | 2 1 | 35 | | -0.205742 |
| 3 2 | 1 1 | 19 | | 0.646487 |
| 3 2 | 2 1 | 20 | | -0.205742 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.100675 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.069048 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.060098 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.069048 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.060098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193405
Printed all double excitations greater than 0.050935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1654 %
Double Excitation Contribution : 6.8346 %
||T1||/||T2|| : 3.6921
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 | | 0.206267 |
| 2 3 | 2 1 | 35 | | 0.647755 |
| 3 2 | 1 1 | 19 | | 0.206267 |
| 3 2 | 2 1 | 20 | | 0.647758 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.054370 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | 0.058253 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | 0.067330 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | 0.067329 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | 0.058253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.193044
Printed all double excitations greater than 0.052286
*******************************************************************************
--------------------------
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 0.4440191223 12.0823749346
2 0.4673324194 12.7167620185
3 0.7571542714 20.6032157854
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.650100982902458
@@ 4 2 -112.626787685827992
@@ 4 3 -112.336965833841987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9565 %
Double Excitation Contribution (+/-): 0.1623 % / 0.8812 %
||T1||/||T2|| : 9.7380
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 | | 0.656299 |
| 2 3 | 2 1 | 35 | | -0.221213 |
| 3 2 | 1 1 | 19 | | 0.656299 |
| 3 2 | 2 1 | 20 | | -0.221213 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.025651 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.025651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2593 %
Double Excitation Contribution (+/-): 0.1841 % / 1.5566 %
||T1||/||T2|| : 7.5132
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 | | 0.660087 |
| 2 3 | 2 1 | 35 | | -0.213285 |
| 3 2 | 1 1 | 19 | | -0.660086 |
| 3 2 | 2 1 | 20 | | 0.213285 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.051930 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.033139 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.033139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198252
Printed all double excitations greater than 0.026387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0379 %
Double Excitation Contribution (+/-): 0.2518 % / 1.7103 %
||T1||/||T2|| : 7.0686
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 | | 0.217423 |
| 2 3 | 2 1 | 35 | | 0.662456 |
| 3 2 | 1 1 | 19 | | 0.217453 |
| 3 2 | 2 1 | 20 | | 0.662559 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.032823 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.032821 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.029644 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.032390 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.029313 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.032385 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.029318 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.029649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198028
Printed all double excitations greater than 0.028015
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 : -113.0941201052447269
Iter. 1: Coupled cluster CC3 energy : -113.1087252261700371
Iter. 2: Coupled cluster CC3 energy : -113.1081818900415925
Iter. 3: Coupled cluster CC3 energy : -113.1085894850255755
Iter. 4: Coupled cluster CC3 energy : -113.1086834081029906
Iter. 5: Coupled cluster CC3 energy : -113.1086733513239722
Iter. 6: Coupled cluster CC3 energy : -113.1086752920701599
Iter. 7: Coupled cluster CC3 energy : -113.1086756146943344
Iter. 8: Coupled cluster CC3 energy : -113.1086756136943166
CC3 energy converged to within 0.10D-07 is -113.108675613694
Final 2-norm of the CC vector function: 2.13554131D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7489862426
Total RSTAR energy: -113.0941201052
Total CC3 energy: -113.1086756137
+--------------------------------------------+
! 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= 0.573468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4770003220 12.9798390311
2 0.4997259413 13.5982345895
3 0.5687460613 15.4763675912
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.631675291663555
@@ 1 2 -112.608949672352281
@@ 1 3 -112.539929552420887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8037 %
Double Excitation Contribution : 6.1963 %
||T1||/||T2|| : 3.8908
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 | | -0.648103 |
| 2 2 | 2 1 | 83 | | 0.203338 |
| 3 3 | 1 1 | 97 | | 0.648103 |
| 3 3 | 2 1 | 98 | | -0.203338 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.072989 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.072989 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.063558 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.050900 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.063558 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.050900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.193705
Printed all double excitations greater than 0.049785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8422 %
Double Excitation Contribution : 7.1578 %
||T1||/||T2|| : 3.6015
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 | | 0.939012 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.073928 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.082247 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.053753 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.074163 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.087266 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.074163 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.087266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.192709
Printed all double excitations greater than 0.053508
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7143 %
Double Excitation Contribution : 6.2857 %
||T1||/||T2|| : 3.8612
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 | | 0.907407 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.102677 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.054829 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.054829 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.081352 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.081352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9237
Printed all single excitations greater than 0.193612
Printed all double excitations greater than 0.050143
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= 0.568746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.477006 12.979989
2 0.499739 13.598594
3 0.568753 15.476556
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.539922618703031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8037 %
Double Excitation Contribution : 6.1963 %
||T1||/||T2|| : 3.8908
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 | | -0.648103 |
| 2 2 | 2 1 | 83 | | 0.203338 |
| 3 3 | 1 1 | 97 | | 0.648103 |
| 3 3 | 2 1 | 98 | | -0.203338 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.072989 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.072989 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.063558 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.050900 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.063558 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.050900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.193705
Printed all double excitations greater than 0.049785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8421 %
Double Excitation Contribution : 7.1579 %
||T1||/||T2|| : 3.6015
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 | | 0.939011 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.073928 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.082248 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.053753 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.074163 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.087266 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.074163 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.087266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.192709
Printed all double excitations greater than 0.053508
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7143 %
Double Excitation Contribution : 6.2857 %
||T1||/||T2|| : 3.8612
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 | | 0.907407 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.102677 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.054829 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.054829 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.081352 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.081352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9237
Printed all single excitations greater than 0.193612
Printed all double excitations greater than 0.050143
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= 0.499739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.477158 12.984123
2 0.499991 13.605453
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= 0.499991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.477157 12.984115
2 0.499991 13.605435
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.608685073364995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8390 %
Double Excitation Contribution : 6.1610 %
||T1||/||T2|| : 3.9027
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 | | -0.648219 |
| 2 2 | 2 1 | 83 | | 0.203428 |
| 3 3 | 1 1 | 97 | | 0.648219 |
| 3 3 | 2 1 | 98 | | -0.203428 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.072735 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.072735 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.063131 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.050678 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.063131 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.050678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.193741
Printed all double excitations greater than 0.049643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8802 %
Double Excitation Contribution : 7.1198 %
||T1||/||T2|| : 3.6118
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 | | 0.939140 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.073586 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.082053 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.053689 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.073941 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.086994 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.073941 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.086994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.192749
Printed all double excitations greater than 0.053366
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.477157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.477203 12.985348
Converged root to diff. -0.000045 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.631472829517378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8481 %
Double Excitation Contribution : 6.1519 %
||T1||/||T2|| : 3.9058
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 | | -0.648250 |
| 2 2 | 2 1 | 83 | | 0.203447 |
| 3 3 | 1 1 | 97 | | 0.648250 |
| 3 3 | 2 1 | 98 | | -0.203447 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.072663 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.072663 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.063031 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.050636 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.063031 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.050636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.193750
Printed all double excitations greater than 0.049606
--------------------------
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= 0.477652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4109566359 11.1826989119
2 0.4446925769 12.1007005658
3 0.4716390555 12.8339515476
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.697718977839614
@@ 1 2 -112.663983036778347
@@ 1 3 -112.637036558197352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9227 %
Double Excitation Contribution (+/-): 0.4394 % / 0.6379 %
||T1||/||T2|| : 9.5825
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 | | 0.647952 |
| 2 2 | 2 1 | 83 | | -0.227283 |
| 3 3 | 1 1 | 97 | | 0.647952 |
| 3 3 | 2 1 | 98 | | -0.227283 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.040655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198920
Printed all double excitations greater than 0.020759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7480 %
Double Excitation Contribution (+/-): 0.1862 % / 1.0658 %
||T1||/||T2|| : 8.8810
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 | | -0.656417 |
| 2 2 | 2 1 | 83 | | 0.218249 |
| 3 3 | 1 1 | 97 | | 0.656417 |
| 3 3 | 2 1 | 98 | | -0.218249 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.052561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022379
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3013 %
Double Excitation Contribution (+/-): 0.3009 % / 1.3977 %
||T1||/||T2|| : 7.6072
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 | | 0.952160 |
| 1 1 | 2 3 | 56 | | 0.221121 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.033694 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.028695 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.034568 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.040478 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.034568 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.040478 |
| 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | 0.028542 |
| 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | 0.028542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198294
Printed all double excitations greater than 0.026067
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= 0.471639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410952 11.182564
2 0.444689 12.100616
3 0.471650 12.834260
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.637025232575766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9227 %
Double Excitation Contribution (+/-): 0.4394 % / 0.6379 %
||T1||/||T2|| : 9.5825
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 | | 0.647953 |
| 2 2 | 2 1 | 83 | | -0.227283 |
| 3 3 | 1 1 | 97 | | 0.647953 |
| 3 3 | 2 1 | 98 | | -0.227283 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.040655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198920
Printed all double excitations greater than 0.020759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7480 %
Double Excitation Contribution (+/-): 0.1862 % / 1.0658 %
||T1||/||T2|| : 8.8810
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 | | -0.656417 |
| 2 2 | 2 1 | 83 | | 0.218249 |
| 3 3 | 1 1 | 97 | | 0.656417 |
| 3 3 | 2 1 | 98 | | -0.218249 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.052561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022379
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3013 %
Double Excitation Contribution (+/-): 0.3009 % / 1.3978 %
||T1||/||T2|| : 7.6072
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 | | 0.952160 |
| 1 1 | 2 3 | 56 | | 0.221122 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.033694 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.028695 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.034568 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.040478 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.034568 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.040478 |
| 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | 0.028542 |
| 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | 0.028542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198294
Printed all double excitations greater than 0.026067
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= 0.444689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410968 11.183007
2 0.444718 12.101394
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.663957565522622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9245 %
Double Excitation Contribution (+/-): 0.4384 % / 0.6371 %
||T1||/||T2|| : 9.5906
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 | | 0.647958 |
| 2 2 | 2 1 | 83 | | -0.227298 |
| 3 3 | 1 1 | 97 | | 0.647958 |
| 3 3 | 2 1 | 98 | | -0.227298 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.040582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7502 %
Double Excitation Contribution (+/-): 0.1859 % / 1.0639 %
||T1||/||T2|| : 8.8891
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 | | -0.656430 |
| 2 2 | 2 1 | 83 | | 0.218247 |
| 3 3 | 1 1 | 97 | | 0.656430 |
| 3 3 | 2 1 | 98 | | -0.218247 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.052469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022359
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.410968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410982 11.183397
Converged root to diff. -0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.697693315674996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9268 %
Double Excitation Contribution (+/-): 0.4369 % / 0.6363 %
||T1||/||T2|| : 9.6010
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 | | 0.647961 |
| 2 2 | 2 1 | 83 | | -0.227323 |
| 3 3 | 1 1 | 97 | | 0.647961 |
| 3 3 | 2 1 | 98 | | -0.227323 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.040472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198924
Printed all double excitations greater than 0.020719
*******************************************************************************
--------------------------
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= 0.610397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3630923607 9.8802457294
2 0.5624621763 15.3053743839
3 0.6055844209 16.4787903499
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.745583253043719
@@ 2 2 -112.546213437355931
@@ 2 3 -112.503091192750119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3778 %
Double Excitation Contribution : 6.6222 %
||T1||/||T2|| : 3.7551
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 | | 0.926585 |
| 2 1 | 2 3 | 32 | | -0.195268 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.054761 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.061388 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.066574 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.106750 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.063745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.193264
Printed all double excitations greater than 0.051467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7107 %
Double Excitation Contribution : 12.2893 %
||T1||/||T2|| : 2.6715
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 | | -0.858921 |
| 2 1 | 2 2 | 17 | | 0.235764 |
| 2 1 | 2 3 | 32 | | 0.197227 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.130753 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.098628 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.146059 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.080800 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | -0.072094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.187308
Printed all double excitations greater than 0.070112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6701 %
Double Excitation Contribution : 6.3299 %
||T1||/||T2|| : 3.8468
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 | | 0.222412 |
| 2 1 | 2 3 | 32 | | 0.919747 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.050666 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134197 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.056401 |
| 2 1 1 1 | 13 19 2 2 | 28 46 | 3538 | -0.054736 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.057492 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.059704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.193567
Printed all double excitations greater than 0.050319
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= 0.605584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363106 9.880619
2 0.562474 15.305687
3 0.605597 16.479123
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.503078970783022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3779 %
Double Excitation Contribution : 6.6221 %
||T1||/||T2|| : 3.7551
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 | | 0.926579 |
| 2 1 | 2 3 | 32 | | -0.195279 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.054758 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.061387 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.066574 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.106749 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.063745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.193264
Printed all double excitations greater than 0.051467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7168 %
Double Excitation Contribution : 12.2832 %
||T1||/||T2|| : 2.6723
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 | | -0.858954 |
| 2 1 | 2 2 | 17 | | 0.235775 |
| 2 1 | 2 3 | 32 | | 0.197196 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.130695 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.098578 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.146034 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.080783 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | -0.072088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.187315
Printed all double excitations greater than 0.070095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6703 %
Double Excitation Contribution : 6.3297 %
||T1||/||T2|| : 3.8469
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 | | 0.222379 |
| 2 1 | 2 3 | 32 | | 0.919757 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.050669 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134199 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.056401 |
| 2 1 1 1 | 13 19 2 2 | 28 46 | 3538 | -0.054736 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.057494 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.059704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.193567
Printed all double excitations greater than 0.050318
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= 0.562474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363240 9.884255
2 0.562557 15.307965
Converged root to diff. -0.000084 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.546118246378484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3959 %
Double Excitation Contribution : 6.6041 %
||T1||/||T2|| : 3.7606
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 | | 0.926623 |
| 2 1 | 2 3 | 32 | | -0.195347 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.054653 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.061209 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.066520 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.106561 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.063628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.193283
Printed all double excitations greater than 0.051397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7931 %
Double Excitation Contribution : 12.2069 %
||T1||/||T2|| : 2.6818
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 | | -0.859364 |
| 2 1 | 2 2 | 17 | | 0.235763 |
| 2 1 | 2 3 | 32 | | 0.196993 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.130075 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.098005 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.145526 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.080443 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | -0.071846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.187396
Printed all double excitations greater than 0.069877
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.363240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363803 9.899594
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.363803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363802 9.899558
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 -112.744873540728705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4698 %
Double Excitation Contribution : 6.5302 %
||T1||/||T2|| : 3.7833
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 | | 0.926787 |
| 2 1 | 2 3 | 32 | | -0.195803 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.054186 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.060557 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.066325 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.105779 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.063176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.193360
Printed all double excitations greater than 0.051108
*******************************************************************************
--------------------------
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= 0.584345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2746936518 7.4747945003
2 0.5170360848 14.0692675548
3 0.5795681823 15.7708524842
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.833981961852061
@@ 2 2 -112.591639528862700
@@ 2 3 -112.529107431401769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9165 %
Double Excitation Contribution (+/-): 0.1741 % / 0.9094 %
||T1||/||T2|| : 9.5548
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 | | 0.933621 |
| 2 1 | 2 3 | 32 | | -0.315141 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024868 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024378 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.036368 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.022029 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.025872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.020818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5353 %
Double Excitation Contribution (+/-): 0.5001 % / 1.9645 %
||T1||/||T2|| : 6.2907
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 | | -0.922321 |
| 2 1 | 2 2 | 17 | | 0.306846 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.045899 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.038925 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.056288 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.034298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197520
Printed all double excitations greater than 0.031399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3030 %
Double Excitation Contribution (+/-): 0.2473 % / 1.4497 %
||T1||/||T2|| : 7.6109
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 | | 0.306739 |
| 2 1 | 2 3 | 32 | | 0.926534 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.056814 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.031474 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.034967 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.026511 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.028372 |
| 2 1 3 3 | 10 5 1 1 | 43 56 | (-) 11341 | 0.029436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.026054
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= 0.579568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274704 7.475063
2 0.517040 14.069367
3 0.579575 15.771048
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.529100245013566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9165 %
Double Excitation Contribution (+/-): 0.1741 % / 0.9094 %
||T1||/||T2|| : 9.5548
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 | | 0.933619 |
| 2 1 | 2 3 | 32 | | -0.315147 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024868 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024378 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.036368 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.022028 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.025871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.020818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5367 %
Double Excitation Contribution (+/-): 0.4998 % / 1.9634 %
||T1||/||T2|| : 6.2926
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 | | -0.922328 |
| 2 1 | 2 2 | 17 | | 0.306855 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.045880 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.038907 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.056264 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.034286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197521
Printed all double excitations greater than 0.031390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3030 %
Double Excitation Contribution (+/-): 0.2473 % / 1.4497 %
||T1||/||T2|| : 7.6109
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 | | 0.306740 |
| 2 1 | 2 3 | 32 | | 0.926534 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.056814 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.031474 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.034967 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.026511 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.028371 |
| 2 1 3 3 | 10 5 1 1 | 43 56 | (-) 11341 | 0.029436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.026054
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= 0.517040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274879 7.479840
2 0.517057 14.069849
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.591618148192765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9201 %
Double Excitation Contribution (+/-): 0.1737 % / 0.9063 %
||T1||/||T2|| : 9.5707
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 | | 0.933604 |
| 2 1 | 2 3 | 32 | | -0.315230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024789 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024337 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.036268 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.021964 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.025797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5591 %
Double Excitation Contribution (+/-): 0.4948 % / 1.9461 %
||T1||/||T2|| : 6.3221
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 | | -0.922454 |
| 2 1 | 2 2 | 17 | | 0.306869 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.045550 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.038561 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.055852 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.034046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197544
Printed all double excitations greater than 0.031247
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275480 7.496200
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275479 7.496174
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 -112.833196294220429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9320 %
Double Excitation Contribution (+/-): 0.1721 % / 0.8958 %
||T1||/||T2|| : 9.6248
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 | | 0.933518 |
| 2 1 | 2 3 | 32 | | -0.315605 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024548 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024211 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.035943 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.021752 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.025496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198929
Printed all double excitations greater than 0.020668
*******************************************************************************
--------------------------
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= 0.610397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3630923607 9.8802457294
2 0.5624621763 15.3053743839
3 0.6055844209 16.4787903499
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.745583253043705
@@ 3 2 -112.546213437355931
@@ 3 3 -112.503091192750134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3778 %
Double Excitation Contribution : 6.6222 %
||T1||/||T2|| : 3.7551
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 | | 0.926585 |
| 3 1 | 2 3 | 32 | | -0.195268 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.061388 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.066574 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.054761 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.063745 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.106750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.193264
Printed all double excitations greater than 0.051467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7107 %
Double Excitation Contribution : 12.2893 %
||T1||/||T2|| : 2.6715
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 | | -0.858921 |
| 3 1 | 2 2 | 17 | | 0.235764 |
| 3 1 | 2 3 | 32 | | 0.197227 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.098628 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.130753 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.080800 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.146059 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.072094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.187308
Printed all double excitations greater than 0.070112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6701 %
Double Excitation Contribution : 6.3299 %
||T1||/||T2|| : 3.8468
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 | | 0.222412 |
| 3 1 | 2 3 | 32 | | 0.919747 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.050666 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134197 |
| 3 1 1 1 | 13 19 1 2 | 13 46 | 3523 | -0.054736 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.056401 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.057492 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.059704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.193567
Printed all double excitations greater than 0.050319
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= 0.605584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363106 9.880619
2 0.562474 15.305687
3 0.605597 16.479123
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.503078970783022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3779 %
Double Excitation Contribution : 6.6221 %
||T1||/||T2|| : 3.7551
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 | | 0.926579 |
| 3 1 | 2 3 | 32 | | -0.195279 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.061387 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.066574 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.054758 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.063745 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.106749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.193264
Printed all double excitations greater than 0.051467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7168 %
Double Excitation Contribution : 12.2832 %
||T1||/||T2|| : 2.6723
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 | | -0.858954 |
| 3 1 | 2 2 | 17 | | 0.235775 |
| 3 1 | 2 3 | 32 | | 0.197196 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.098578 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.130695 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.080783 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.146034 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.072088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.187315
Printed all double excitations greater than 0.070095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6703 %
Double Excitation Contribution : 6.3297 %
||T1||/||T2|| : 3.8469
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 | | 0.222379 |
| 3 1 | 2 3 | 32 | | 0.919757 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.050669 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134199 |
| 3 1 1 1 | 13 19 1 2 | 13 46 | 3523 | -0.054736 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.056401 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.057494 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.059704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.193567
Printed all double excitations greater than 0.050318
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= 0.562474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363240 9.884255
2 0.562557 15.307965
Converged root to diff. -0.000084 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.546118246378484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3959 %
Double Excitation Contribution : 6.6041 %
||T1||/||T2|| : 3.7606
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 | | 0.926623 |
| 3 1 | 2 3 | 32 | | -0.195347 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.061209 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.066520 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.054653 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.063628 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.106561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.193283
Printed all double excitations greater than 0.051397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7931 %
Double Excitation Contribution : 12.2069 %
||T1||/||T2|| : 2.6818
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 | | -0.859364 |
| 3 1 | 2 2 | 17 | | 0.235763 |
| 3 1 | 2 3 | 32 | | 0.196993 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.098005 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.130075 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.080443 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.145526 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.071846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.187396
Printed all double excitations greater than 0.069877
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.363240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363803 9.899594
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.363803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363802 9.899558
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 -112.744873540728690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4698 %
Double Excitation Contribution : 6.5302 %
||T1||/||T2|| : 3.7833
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 | | 0.926787 |
| 3 1 | 2 3 | 32 | | -0.195803 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.060557 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.066325 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.054186 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.063176 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.105779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.193360
Printed all double excitations greater than 0.051108
*******************************************************************************
--------------------------
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= 0.584345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2746936518 7.4747945003
2 0.5170360848 14.0692675548
3 0.5795681823 15.7708524842
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.833981961852061
@@ 3 2 -112.591639528862700
@@ 3 3 -112.529107431401769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9165 %
Double Excitation Contribution (+/-): 0.1741 % / 0.9094 %
||T1||/||T2|| : 9.5548
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 | | 0.933621 |
| 3 1 | 2 3 | 32 | | -0.315141 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024868 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024378 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.036368 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.022029 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.025872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.020818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5353 %
Double Excitation Contribution (+/-): 0.5001 % / 1.9645 %
||T1||/||T2|| : 6.2907
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 | | -0.922321 |
| 3 1 | 2 2 | 17 | | 0.306846 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.056288 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.045899 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.034298 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.038925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197520
Printed all double excitations greater than 0.031399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3030 %
Double Excitation Contribution (+/-): 0.2473 % / 1.4497 %
||T1||/||T2|| : 7.6109
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 | | 0.306739 |
| 3 1 | 2 3 | 32 | | 0.926534 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.028372 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.056814 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.031474 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.034967 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.026511 |
| 3 2 2 1 | 7 2 1 3 | 25 32 | (-) 10171 | 0.029436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.026054
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= 0.579568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274704 7.475063
2 0.517040 14.069367
3 0.579575 15.771048
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.529100245013581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9165 %
Double Excitation Contribution (+/-): 0.1741 % / 0.9094 %
||T1||/||T2|| : 9.5548
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 | | 0.933619 |
| 3 1 | 2 3 | 32 | | -0.315147 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024868 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024378 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.036368 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.022028 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.025871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.020818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5367 %
Double Excitation Contribution (+/-): 0.4998 % / 1.9634 %
||T1||/||T2|| : 6.2926
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 | | -0.922328 |
| 3 1 | 2 2 | 17 | | 0.306855 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.056264 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.045880 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.034286 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.038907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197521
Printed all double excitations greater than 0.031390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3030 %
Double Excitation Contribution (+/-): 0.2473 % / 1.4497 %
||T1||/||T2|| : 7.6109
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 | | 0.306740 |
| 3 1 | 2 3 | 32 | | 0.926534 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.028371 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.056814 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.031474 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.034967 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.026511 |
| 3 2 2 1 | 7 2 1 3 | 25 32 | (-) 10171 | 0.029436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.026054
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= 0.517040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274879 7.479840
2 0.517057 14.069849
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.591618148192765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9201 %
Double Excitation Contribution (+/-): 0.1737 % / 0.9063 %
||T1||/||T2|| : 9.5707
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 | | 0.933604 |
| 3 1 | 2 3 | 32 | | -0.315230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024789 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024337 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.036268 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.021964 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.025797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5591 %
Double Excitation Contribution (+/-): 0.4948 % / 1.9461 %
||T1||/||T2|| : 6.3221
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 | | -0.922454 |
| 3 1 | 2 2 | 17 | | 0.306869 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.055852 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.045550 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.034046 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.038561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197544
Printed all double excitations greater than 0.031247
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275480 7.496200
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275479 7.496174
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 -112.833196294220429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9320 %
Double Excitation Contribution (+/-): 0.1721 % / 0.8958 %
||T1||/||T2|| : 9.6248
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 | | 0.933518 |
| 3 1 | 2 3 | 32 | | -0.315605 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024548 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024211 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.035943 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.021752 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.025496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198929
Printed all double excitations greater than 0.020668
*******************************************************************************
--------------------------
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= 0.763623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4724841747 12.8569484121
2 0.4765566085 12.9677649728
3 0.7385081795 20.0958298143
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.636191438948686
@@ 4 2 -112.632119005154749
@@ 4 3 -112.370167434205300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8237 %
Double Excitation Contribution : 5.1763 %
||T1||/||T2|| : 4.2801
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 | | -0.648989 |
| 2 3 | 2 1 | 35 | | 0.208152 |
| 3 2 | 1 1 | 19 | | 0.648989 |
| 3 2 | 2 1 | 20 | | -0.208152 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.064338 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.064338 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.064338 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.064338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.194755
Printed all double excitations greater than 0.045503
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7520 %
Double Excitation Contribution : 8.2480 %
||T1||/||T2|| : 3.3353
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 | | 0.640994 |
| 2 3 | 2 1 | 35 | | -0.200959 |
| 3 2 | 1 1 | 19 | | 0.640994 |
| 3 2 | 2 1 | 20 | | -0.200959 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.128356 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.078270 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.067635 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.078270 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.067635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.191575
Printed all double excitations greater than 0.057439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6916 %
Double Excitation Contribution : 93.3084 %
||T1||/||T2|| : 0.2678
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 | | 0.092088 |
| 3 2 | 1 1 | 19 | | 0.092088 |
| 4 1 | 1 3 | 13 | | -0.214591 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | 0.254406 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | 0.254406 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.762692 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.267921 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.267921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.051736
Printed all double excitations greater than 0.193193
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= 0.738508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472521 12.857947
2 0.476618 12.969447
3 0.739235 20.115615
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= 0.739235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472520 12.857922
2 0.476617 12.969406
3 0.739214 20.115041
Converged root to diff. 0.000021 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.369461424755400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8340 %
Double Excitation Contribution : 5.1660 %
||T1||/||T2|| : 4.2846
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 | | -0.649029 |
| 2 3 | 2 1 | 35 | | 0.208158 |
| 3 2 | 1 1 | 19 | | 0.649029 |
| 3 2 | 2 1 | 20 | | -0.208158 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.064222 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.064222 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.064222 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.064222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.194766
Printed all double excitations greater than 0.045458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7727 %
Double Excitation Contribution : 8.2273 %
||T1||/||T2|| : 3.3399
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 | | 0.641066 |
| 2 3 | 2 1 | 35 | | -0.200998 |
| 3 2 | 1 1 | 19 | | 0.641066 |
| 3 2 | 2 1 | 20 | | -0.200998 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.128012 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.078157 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.067557 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.078157 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.067557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.191596
Printed all double excitations greater than 0.057366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7347 %
Double Excitation Contribution : 93.2653 %
||T1||/||T2|| : 0.2687
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 | | 0.092190 |
| 3 2 | 1 1 | 19 | | 0.092190 |
| 4 1 | 1 3 | 13 | | -0.215456 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | 0.254104 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | 0.254104 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.762377 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.268247 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.268247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.051903
Printed all double excitations greater than 0.193148
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= 0.476617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472890 12.867981
2 0.477205 12.985401
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= 0.477205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472889 12.867963
2 0.477204 12.985372
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 -112.631471958280926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9313 %
Double Excitation Contribution : 5.0687 %
||T1||/||T2|| : 4.3277
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 | | -0.649357 |
| 2 3 | 2 1 | 35 | | 0.208367 |
| 3 2 | 1 1 | 19 | | 0.649357 |
| 3 2 | 2 1 | 20 | | -0.208367 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.063143 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.063143 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.063143 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.063143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.194865
Printed all double excitations greater than 0.045028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9720 %
Double Excitation Contribution : 8.0280 %
||T1||/||T2|| : 3.3847
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 | | 0.641735 |
| 2 3 | 2 1 | 35 | | -0.201413 |
| 3 2 | 1 1 | 19 | | 0.641735 |
| 3 2 | 2 1 | 20 | | -0.201413 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.124725 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.077099 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.066768 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.077099 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.066768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.191804
Printed all double excitations greater than 0.056667
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.472889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472894 12.868095
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.635781825024978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9313 %
Double Excitation Contribution : 5.0687 %
||T1||/||T2|| : 4.3277
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 | | -0.649357 |
| 2 3 | 2 1 | 35 | | 0.208367 |
| 3 2 | 1 1 | 19 | | 0.649357 |
| 3 2 | 2 1 | 20 | | -0.208367 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.063143 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.063143 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.063143 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.063143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.194865
Printed all double excitations greater than 0.045028
*******************************************************************************
--------------------------
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= 0.757154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4444795142 12.0949028353
2 0.4647239683 12.6457824518
3 0.7054060816 19.1950759092
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.664196099458863
@@ 4 2 -112.643951645439657
@@ 4 3 -112.403269532141650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7233 %
Double Excitation Contribution (+/-): 0.1885 % / 1.0883 %
||T1||/||T2|| : 8.7934
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 | | 0.656379 |
| 2 3 | 2 1 | 35 | | -0.217997 |
| 3 2 | 1 1 | 19 | | 0.656379 |
| 3 2 | 2 1 | 20 | | -0.217997 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.030728 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.022917 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.030728 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.022917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.022599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7194 %
Double Excitation Contribution (+/-): 0.2205 % / 2.0601 %
||T1||/||T2|| : 6.5459
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 | | 0.658974 |
| 2 3 | 2 1 | 35 | | -0.209666 |
| 3 2 | 1 1 | 19 | | -0.658974 |
| 3 2 | 2 1 | 20 | | 0.209666 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.068090 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.038307 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.038307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197706
Printed all double excitations greater than 0.030203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5123 %
Double Excitation Contribution (+/-): 7.4030 % / 87.0847 %
||T1||/||T2|| : 0.2415
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 | | 0.150045 |
| 2 3 | 2 1 | 35 | | -0.063396 |
| 3 2 | 1 1 | 19 | | -0.150045 |
| 3 2 | 2 1 | 20 | | 0.063396 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | 0.281386 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.221868 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | 0.281385 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.697641 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.255754 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.255754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.046956
Printed all double excitations greater than 0.194410
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= 0.705406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.444518 12.095942
2 0.464848 12.649145
3 0.706995 19.238308
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= 0.706995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.444519 12.095971
2 0.464847 12.649132
3 0.706947 19.237005
Converged root to diff. 0.000048 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.401728656513896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7282 %
Double Excitation Contribution (+/-): 0.1880 % / 1.0838 %
||T1||/||T2|| : 8.8108
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 | | 0.656392 |
| 2 3 | 2 1 | 35 | | -0.218034 |
| 3 2 | 1 1 | 19 | | 0.656392 |
| 3 2 | 2 1 | 20 | | -0.218034 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.030611 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.022810 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.030611 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.022810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7327 %
Double Excitation Contribution (+/-): 0.2198 % / 2.0475 %
||T1||/||T2|| : 6.5655
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 | | 0.659017 |
| 2 3 | 2 1 | 35 | | -0.209708 |
| 3 2 | 1 1 | 19 | | -0.659017 |
| 3 2 | 2 1 | 20 | | 0.209708 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.067687 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.038179 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.038179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197720
Printed all double excitations greater than 0.030115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4277 %
Double Excitation Contribution (+/-): 7.3912 % / 87.1811 %
||T1||/||T2|| : 0.2396
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 | | 0.148939 |
| 2 3 | 2 1 | 35 | | -0.062714 |
| 3 2 | 1 1 | 19 | | -0.148939 |
| 3 2 | 2 1 | 20 | | 0.062714 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | 0.281114 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.221655 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | 0.281113 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.697927 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.256475 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.256475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.046595
Printed all double excitations greater than 0.194497
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= 0.464847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.444701 12.100933
2 0.465376 12.663521
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= 0.465376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.444701 12.100941
2 0.465376 12.663522
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 -112.643299737614655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7491 %
Double Excitation Contribution (+/-): 0.1861 % / 1.0648 %
||T1||/||T2|| : 8.8850
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 | | 0.656434 |
| 2 3 | 2 1 | 35 | | -0.218215 |
| 3 2 | 1 1 | 19 | | 0.656434 |
| 3 2 | 2 1 | 20 | | -0.218215 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.030118 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.022386 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.030118 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.022386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198745
Printed all double excitations greater than 0.022369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7892 %
Double Excitation Contribution (+/-): 0.2170 % / 1.9938 %
||T1||/||T2|| : 6.6508
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 | | 0.659167 |
| 2 3 | 2 1 | 35 | | -0.209993 |
| 3 2 | 1 1 | 19 | | -0.659167 |
| 3 2 | 2 1 | 20 | | 0.209993 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.065915 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.037629 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.037629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197777
Printed all double excitations greater than 0.029737
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.444701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.444718 12.101388
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.663957790475536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7504 %
Double Excitation Contribution (+/-): 0.1859 % / 1.0636 %
||T1||/||T2|| : 8.8898
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 | | 0.656439 |
| 2 3 | 2 1 | 35 | | -0.218221 |
| 3 2 | 1 1 | 19 | | 0.656439 |
| 3 2 | 2 1 | 20 | | -0.218221 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.030091 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.022362 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.030091 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.022362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022357
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7489862426
Total MP2 energy: -113.0868469234
Total CC2 energy: -113.0913422269
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4931338 | 13.41885 | 108230.358 | 97.14 |
| ^1A1 | 2 | 0.5076560 | 13.81402 | 111417.605 | 96.16 |
| ^1A1 | 3 | 0.5782776 | 15.73573 | 126917.253 | 97.12 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4192329 | 11.40791 | 92010.987 | 99.25 |
| ^3A1 | 2 | 0.4526104 | 12.31616 | 99336.497 | 99.16 |
| ^3A1 | 3 | 0.4781561 | 13.01129 | 104943.129 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3701661 | 10.07273 | 81242.073 | 96.48 |
| ^1B1 | 2 | 0.5680008 | 15.45609 | 124661.758 | 94.17 |
| ^1B1 | 3 | 0.6124250 | 16.66493 | 134411.741 | 96.87 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2780886 | 7.56718 | 61033.398 | 99.38 |
| ^3B1 | 2 | 0.5166985 | 14.06008 | 113402.212 | 98.38 |
| ^3B1 | 3 | 0.5877594 | 15.99375 | 128998.271 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3701661 | 10.07273 | 81242.073 | 96.48 |
| ^1B2 | 2 | 0.5680008 | 15.45609 | 124661.758 | 94.17 |
| ^1B2 | 3 | 0.6124250 | 16.66493 | 134411.741 | 96.87 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2780886 | 7.56718 | 61033.398 | 99.38 |
| ^3B2 | 2 | 0.5166985 | 14.06008 | 113402.212 | 98.38 |
| ^3B2 | 3 | 0.5877594 | 15.99375 | 128998.271 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4820050 | 13.11602 | 105787.877 | 96.96 |
| ^1A2 | 2 | 0.4931340 | 13.41886 | 108230.399 | 96.44 |
| ^1A2 | 3 | 0.7713688 | 20.99001 | 169295.889 | 95.37 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4526100 | 12.31615 | 99336.422 | 99.16 |
| ^3A2 | 2 | 0.4810966 | 13.09130 | 105588.488 | 98.95 |
| ^3A2 | 3 | 0.7648569 | 20.81282 | 167866.691 | 98.61 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.5982084279
2 ^1A1 -112.5836862590
3 ^1A1 -112.5130646689
1 ^3A1 -112.6721093210
2 ^3A1 -112.6387318416
3 ^3A1 -112.6131861428
1 ^1B1 -112.7211761028
2 ^1B1 -112.5233414608
3 ^1B1 -112.4789172662
1 ^3B1 -112.8132536036
2 ^3B1 -112.5746437279
3 ^3B1 -112.5035828516
1 ^1B2 -112.7211761028
2 ^1B2 -112.5233414608
3 ^1B2 -112.4789172662
1 ^3B2 -112.8132536036
2 ^3B2 -112.5746437279
3 ^3B2 -112.5035828516
1 ^1A2 -112.6093371908
2 ^1A2 -112.5982082377
3 ^1A2 -112.3199733910
1 ^3A2 -112.6387321812
2 ^3A2 -112.6102456730
3 ^3A2 -112.3264852963
Total SCF energy: -112.7489862426
Total RSTAR energy: -113.0913422269
Total CCSD energy: -113.0941201052
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4791475 | 13.03827 | 105160.729 | 94.94 |
| ^1A1 | 2 | 0.5060503 | 13.77033 | 111065.206 | 94.21 |
| ^1A1 | 3 | 0.5734676 | 15.60485 | 125861.591 | 94.88 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4091513 | 11.13357 | 89798.333 | 99.10 |
| ^3A1 | 2 | 0.4440184 | 12.08236 | 97450.774 | 98.96 |
| ^3A1 | 3 | 0.4776522 | 12.99758 | 104832.534 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3669364 | 9.98485 | 80533.241 | 94.63 |
| ^1B1 | 2 | 0.5676629 | 15.44689 | 124587.614 | 91.72 |
| ^1B1 | 3 | 0.6103971 | 16.60975 | 133966.668 | 95.03 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2772077 | 7.54320 | 60840.050 | 99.11 |
| ^3B1 | 2 | 0.5181931 | 14.10075 | 113730.238 | 98.30 |
| ^3B1 | 3 | 0.5843448 | 15.90083 | 128248.857 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3669364 | 9.98485 | 80533.241 | 94.63 |
| ^1B2 | 2 | 0.5676629 | 15.44689 | 124587.614 | 91.72 |
| ^1B2 | 3 | 0.6103971 | 16.60975 | 133966.668 | 95.03 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2772077 | 7.54320 | 60840.050 | 99.11 |
| ^3B2 | 2 | 0.5181931 | 14.10075 | 113730.238 | 98.30 |
| ^3B2 | 3 | 0.5843448 | 15.90083 | 128248.857 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4739237 | 12.89612 | 104014.221 | 95.80 |
| ^1A2 | 2 | 0.4791471 | 13.03825 | 105160.622 | 93.51 |
| ^1A2 | 3 | 0.7636230 | 20.77924 | 167595.881 | 93.17 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4440191 | 12.08237 | 97450.932 | 98.96 |
| ^3A2 | 2 | 0.4673324 | 12.71676 | 102567.610 | 98.26 |
| ^3A2 | 3 | 0.7571543 | 20.60322 | 166176.153 | 98.04 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.6149725655
2 ^1A1 -112.5880697877
3 ^1A1 -112.5206524959
1 ^3A1 -112.6849687893
2 ^3A1 -112.6501017057
3 ^3A1 -112.6164679312
1 ^1B1 -112.7271836583
2 ^1B1 -112.5264571602
3 ^1B1 -112.4837230481
1 ^3B1 -112.8169124400
2 ^3B1 -112.5759270095
3 ^3B1 -112.5097753093
1 ^1B2 -112.7271836583
2 ^1B2 -112.5264571602
3 ^1B2 -112.4837230481
1 ^3B2 -112.8169124400
2 ^3B2 -112.5759270095
3 ^3B2 -112.5097753093
1 ^1A2 -112.6201964394
2 ^1A2 -112.6149730501
3 ^1A2 -112.3304970767
1 ^3A2 -112.6501009829
2 ^3A2 -112.6267876858
3 ^3A2 -112.3369658338
Total SCF energy: -112.7489862426
Total RSTAR energy: -113.0941201052
Total CC3 energy: -113.1086756137
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4772028 | 12.98535 | 104733.904 | 93.85 |
| ^1A1 | 2 | 0.4999905 | 13.60543 | 109735.239 | 92.88 |
| ^1A1 | 3 | 0.5687530 | 15.47656 | 124826.853 | 93.71 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4109823 | 11.18340 | 90200.188 | 98.93 |
| ^3A1 | 2 | 0.4447180 | 12.10139 | 97604.329 | 98.75 |
| ^3A1 | 3 | 0.4716504 | 12.83426 | 103515.293 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3638021 | 9.89956 | 79845.325 | 93.47 |
| ^1B1 | 2 | 0.5625574 | 15.30796 | 123467.070 | 87.79 |
| ^1B1 | 3 | 0.6055966 | 16.47912 | 132913.099 | 93.67 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2754793 | 7.49617 | 60460.722 | 98.93 |
| ^3B1 | 2 | 0.5170575 | 14.06985 | 113480.996 | 97.56 |
| ^3B1 | 3 | 0.5795754 | 15.77105 | 127202.089 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3638021 | 9.89956 | 79845.325 | 93.47 |
| ^1B2 | 2 | 0.5625574 | 15.30796 | 123467.070 | 87.79 |
| ^1B2 | 3 | 0.6055966 | 16.47912 | 132913.099 | 93.67 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2754793 | 7.49617 | 60460.722 | 98.93 |
| ^3B2 | 2 | 0.5170575 | 14.06985 | 113480.996 | 97.56 |
| ^3B2 | 3 | 0.5795754 | 15.77105 | 127202.089 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4728938 | 12.86809 | 103788.189 | 94.93 |
| ^1A2 | 2 | 0.4772037 | 12.98537 | 104734.095 | 91.97 |
| ^1A2 | 3 | 0.7392142 | 20.11504 | 162238.760 | 6.73 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4447178 | 12.10139 | 97604.279 | 98.75 |
| ^3A2 | 2 | 0.4653759 | 12.66352 | 102138.198 | 97.79 |
| ^3A2 | 3 | 0.7069470 | 19.23701 | 155156.921 | 5.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.6314728295
2 ^1A1 -112.6086850734
3 ^1A1 -112.5399226187
1 ^3A1 -112.6976933157
2 ^3A1 -112.6639575655
3 ^3A1 -112.6370252326
1 ^1B1 -112.7448735407
2 ^1B1 -112.5461182464
3 ^1B1 -112.5030789708
1 ^3B1 -112.8331962942
2 ^3B1 -112.5916181482
3 ^3B1 -112.5291002450
1 ^1B2 -112.7448735407
2 ^1B2 -112.5461182464
3 ^1B2 -112.5030789708
1 ^3B2 -112.8331962942
2 ^3B2 -112.5916181482
3 ^3B2 -112.5291002450
1 ^1A2 -112.6357818250
2 ^1A2 -112.6314719583
3 ^1A2 -112.3694614248
1 ^3A2 -112.6639577905
2 ^3A2 -112.6432997376
3 ^3A2 -112.4017286565
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 10797.114 1128.556
Date and time (Linux) : Wed Oct 9 15:31:42 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 59 minutes 58 seconds
Total wall time used in DALTON: 18 minutes 49 seconds
Date and time (Linux) : Wed Oct 9 15:31:42 2019
Host name : nazare077.cluster
Reference in New Issue Copy Permalink