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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 15:39:52 2019
Host name : nazare022.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.36688257 Isotope 1
5 : 0.00000000 0.00000000 -0.63311743 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.6331174310
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3668825690
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.951850 0.000000 1.000000 0.000000
IC 1.951850 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 258923.08 MHz ( 8.636744 cm-1)
@ Nuclear repulsion energy : 45.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B pz 7
6 B pz 10
7 B pz 13
8 B dxx 14
9 B dyy 17
10 B dzz 19
11 B dxx 20
12 B dyy 23
13 B dzz 25
14 B fxxz 28
15 B fyyz 33
16 B fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 B px 5
34 B px 8
35 B px 11
36 B dxz 16
37 B dxz 22
38 B fxxx 26
39 B fxyy 29
40 B fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 B py 6
50 B py 9
51 B py 12
52 B dyz 18
53 B dyz 24
54 B fxxy 27
55 B fyyy 32
56 B fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 B dxy 15
66 B dxy 21
67 B fxyz 30
68 F dxy 50
69 F dxy 56
70 F fxyz 65
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.13635597 0.34658227 1.15607402
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.62 seconds
Total CPU time used in HERMIT: 0.66 seconds
Total wall time used in HERMIT: 0.18 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.415269 -7.997135 -1.717838 -0.695650 -0.260356
-0.098853
Huckel EWMO eigenvalues for symmetry : 2
-0.878475 -0.161425
Huckel EWMO eigenvalues for symmetry : 3
-0.878475 -0.161425
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:39:52 2019
Host name : nazare022.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
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -117.802832542 8.76D+00 -1.18D+02 5 1 1 0
Virial theorem: -V/T = 1.896788
@ MULPOP B -0.39; F 0.39;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -119.410458223 2.63D+00 -1.61D+00 5 1 1 0
Virial theorem: -V/T = 1.853191
@ MULPOP B -1.22; F 1.22;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -119.573639731 6.26D-01 -1.63D-01 5 1 1 0
Virial theorem: -V/T = 1.890248
@ MULPOP B -1.40; F 1.40;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -119.587966260 1.05D-01 -1.43D-02 5 1 1 0
Virial theorem: -V/T = 1.885116
@ MULPOP B -1.38; F 1.38;
-----------------------------------------------------------------------------
@ 5 -119.588983953 1.94D-02 -1.02D-03 5 1 1 0
Virial theorem: -V/T = 1.885087
@ MULPOP B -1.40; F 1.40;
-----------------------------------------------------------------------------
@ 6 -119.589040513 5.29D-03 -5.66D-05 5 1 1 0
Virial theorem: -V/T = 1.885110
@ MULPOP B -1.40; F 1.40;
-----------------------------------------------------------------------------
@ 7 -119.589044491 1.22D-03 -3.98D-06 5 1 1 0
Virial theorem: -V/T = 1.885132
@ MULPOP B -1.40; F 1.40;
-----------------------------------------------------------------------------
@ 8 -119.589044921 2.14D-04 -4.30D-07 5 1 1 0
Virial theorem: -V/T = 1.885127
@ MULPOP B -1.40; F 1.40;
-----------------------------------------------------------------------------
@ 9 -119.589044927 2.15D-05 -6.59D-09 5 1 1 0
Virial theorem: -V/T = 1.885127
@ MULPOP B -1.40; F 1.40;
-----------------------------------------------------------------------------
@ 10 -119.589044927 2.89D-06 -4.23D-11 5 1 1 0
Virial theorem: -V/T = 1.885127
@ MULPOP B -1.40; F 1.40;
-----------------------------------------------------------------------------
@ 11 -119.589044927 5.32D-07 -1.19D-12 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -119.589044927158 5.32D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.67380509 -8.24290803 -1.77639229 -0.72493313 -0.34185063
0.13235816 0.24759976 0.54945436 0.57451599 0.69450683
0.94626722 1.03095754 1.72842725 1.76042148 2.01705068
2.05354532 2.38635710 3.02159229 3.23701175 3.38539210
4.04089340 4.73959068 7.22468143 7.27674741 8.24236340
2 B1 -1.32718394 0.14617783 0.49006086 0.62756808 0.93506948
1.38915775 1.93371641 2.13774241 2.28859205 3.18007899
3.84795189 6.21421018 7.27206925 8.75544839 8.97455213
11.15783785
3 B2 -1.32718394 0.14617783 0.49006086 0.62756808 0.93506948
1.38915775 1.93371641 2.13774241 2.28859205 3.18007899
3.84795189 6.21421018 7.27206925 8.75544839 8.97455213
11.15783785
4 A2 0.54945436 1.72842725 2.01705068 3.38539210 7.27674741
9.40170757
E(LUMO) : 0.13235816 au (symmetry 1)
- E(HOMO) : -0.34185063 au (symmetry 1)
------------------------------------------
gap : 0.47420879 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.399 0.080
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -119.589044927158
@ Nuclear repulsion: 45.000000000000
@ Electronic energy: -164.589044927158
@ Final gradient norm: 0.000000531998
Date and time (Linux) : Wed Oct 9 15:39:52 2019
Host name : nazare022.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0131 1.0566 -0.0236 0.0645 0.0140 -0.0193 -0.1247
2 B :s 0.0422 0.3714 1.0103 1.5483 -0.6296 0.0037 -0.1847
3 B :s 0.0052 -0.0997 -0.2086 -0.4709 -0.0550 0.6880 0.3286
4 B :s -0.0184 -0.1583 -0.3826 -0.6861 -0.3086 -2.9889 -3.0743
5 B :pz -0.0109 0.1660 0.6800 1.4484 0.6181 -0.4621 -0.2651
6 B :pz 0.0142 -0.0861 -0.3000 -0.5540 -0.2201 0.7893 -0.6098
7 B :pz 0.0031 -0.0577 -0.2421 -0.5225 -0.0662 -0.7588 1.2162
8 B :dxx 0.0001 0.0103 0.0073 0.0410 0.0109 0.0653 0.1034
9 B :dyy 0.0001 0.0103 0.0073 0.0410 0.0109 0.0653 0.1034
10 B :dzz -0.0040 0.0376 0.0595 0.1340 0.0471 0.0685 0.0946
11 B :dxx -0.0000 -0.0047 -0.0273 -0.0263 0.0017 0.4939 0.5913
12 B :dyy -0.0000 -0.0047 -0.0273 -0.0263 0.0017 0.4939 0.5913
13 B :dzz -0.0001 -0.0006 -0.0136 0.0077 0.0356 0.4540 0.7237
14 B :fxxz 0.0002 0.0123 0.0224 0.0508 0.0105 -0.0680 0.0431
15 B :fyyz 0.0002 0.0123 0.0224 0.0508 0.0105 -0.0680 0.0431
16 B :fzzz -0.0011 0.0148 0.0284 0.0580 0.0176 -0.0724 0.0638
17 F :s 0.9954 -0.0622 -0.0208 -0.0402 -0.0094 -0.0180 0.0234
18 F :s -0.0046 0.0361 0.9687 0.0846 0.1782 0.0353 -0.0512
19 F :s 0.0132 0.0107 -0.0089 -0.0075 -0.0010 -0.0025 0.0559
20 F :s -0.0379 -0.2705 -0.6792 -1.2788 -0.0024 0.4192 0.1933
21 F :pz -0.0266 -0.1760 0.0281 -1.1934 0.0383 0.1678 0.0067
22 F :pz 0.0277 0.0080 -0.0929 -0.0842 -0.0276 0.0558 -0.1227
23 F :pz 0.0166 0.1168 0.1259 0.2829 0.1184 -0.0149 -0.6122
26 F :dzz 0.0030 0.0212 0.0034 0.0157 0.0118 0.0039 -0.0068
27 F :dxx 0.0040 -0.0083 -0.0013 -0.0188 -0.0167 0.0038 0.0375
28 F :dyy 0.0040 -0.0083 -0.0013 -0.0188 -0.0167 0.0038 0.0375
29 F :dzz 0.0014 0.0167 0.0287 0.0368 0.0184 -0.0017 0.0601
Orbital 8 9 10 11 12 13 14
1 B :s 0.0000 -0.0603 -0.0322 -0.5552 -0.0201 0.0000 -0.0077
2 B :s 0.0000 -0.6782 0.1737 -2.6586 -0.6426 0.0000 0.8000
3 B :s -0.0000 1.2990 -1.2194 1.2783 -1.5859 -0.0000 4.1877
4 B :s -0.0000 -0.9863 4.0415 -0.6782 -0.5771 -0.0000 -2.8033
5 B :pz -0.0000 -0.4340 0.3254 2.2334 -0.2804 -0.0000 -1.1186
6 B :pz 0.0000 0.9569 -4.4963 -7.8540 3.9281 0.0000 7.4063
7 B :pz 0.0000 -0.4127 0.2905 -0.1707 0.8031 0.0000 -0.1683
8 B :dxx 0.0257 0.0145 -0.2619 0.1813 -0.0864 -0.3657 0.1876
9 B :dyy -0.0257 0.0145 -0.2619 0.1813 -0.0864 0.3657 0.1876
10 B :dzz 0.0000 -0.0349 -0.4430 -0.0306 0.3485 0.0000 0.7433
11 B :dxx -0.5068 0.7033 -0.9857 0.8296 0.1544 0.2116 1.0305
12 B :dyy 0.5068 0.7033 -0.9857 0.8296 0.1544 -0.2116 1.0305
13 B :dzz 0.0000 -0.5468 -2.2948 -0.6583 1.9028 -0.0000 1.2954
14 B :fxxz -0.0222 -0.0932 0.2060 0.4199 -0.0945 -0.4192 -0.5569
15 B :fyyz 0.0222 -0.0932 0.2060 0.4199 -0.0945 0.4192 -0.5569
16 B :fzzz 0.0000 -0.2074 0.1055 0.3347 0.0818 0.0000 -0.6264
17 F :s 0.0000 -0.0841 0.0786 0.1513 -0.0683 0.0000 -0.2291
18 F :s 0.0000 -0.4587 0.4465 0.7833 -0.0811 0.0000 -0.3652
19 F :s -0.0000 0.0827 -0.0240 0.2036 0.4434 -0.0000 0.6346
20 F :s -0.0000 0.3719 3.6885 1.4563 -3.9918 -0.0000 -9.3745
21 F :pz 0.0000 0.1071 0.3199 -0.0716 0.4944 -0.0000 -0.2858
22 F :pz -0.0000 0.5016 0.2142 0.0342 -0.2653 -0.0000 0.9201
23 F :pz 0.0000 1.0814 1.4016 3.2750 -5.2633 0.0000 0.2633
24 F :dxx -0.0085 0.0130 -0.0005 0.0023 0.0518 -0.0307 0.0706
25 F :dyy 0.0085 0.0130 -0.0005 0.0023 0.0518 0.0307 0.0706
26 F :dzz -0.0000 0.0155 -0.0330 -0.0100 0.0286 -0.0000 0.0936
27 F :dxx -0.0147 0.0822 -0.0126 0.1168 0.3133 0.0342 0.5545
28 F :dyy 0.0147 0.0822 -0.0126 0.1168 0.3133 -0.0342 0.5545
29 F :dzz 0.0000 0.0105 -0.1688 -0.0203 0.5917 0.0000 0.6337
30 F :fxxz 0.0067 -0.0112 -0.0200 -0.0159 -0.0045 -0.0145 -0.0037
31 F :fyyz -0.0067 -0.0112 -0.0200 -0.0159 -0.0045 0.0145 -0.0037
32 F :fzzz -0.0000 -0.0152 0.0102 0.0230 -0.0151 -0.0000 -0.0344
Orbital 15
8 B :dxx 0.3524
9 B :dyy -0.3524
11 B :dxx -0.2377
12 B :dyy 0.2377
14 B :fxxz -0.3895
15 B :fyyz 0.3895
27 F :dxx 0.1861
28 F :dyy -0.1861
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px 0.9649 -0.0492 0.4050 -0.5009 -1.7102 -1.1458 0.0000
2 B :px -0.4872 0.8175 0.9246 5.7267 -1.9927 7.6452 -0.0000
3 B :px -0.3262 -1.2633 -0.6858 -0.7953 0.1250 -0.1126 -0.0000
4 B :dxz 0.1195 0.1005 0.0999 0.2975 -0.0773 0.9790 0.0000
5 B :dxz 0.0193 -0.0278 -0.9819 1.6552 -2.2764 1.2587 0.0000
6 B :fxxx 0.0087 -0.0721 -0.0897 -0.2863 -0.1674 -0.4431 -0.2047
7 B :fxyy 0.0087 -0.0721 -0.0897 -0.2863 -0.1674 -0.4431 0.6140
8 B :fxzz 0.0379 -0.0513 -0.1556 -0.1097 -0.2487 -0.2418 0.0000
9 F :px 1.0866 0.2430 -0.1870 -0.3321 0.1825 0.6117 0.0000
10 F :px -0.3463 -0.2070 -0.1641 -0.5791 -0.7317 -0.3774 -0.0000
11 F :px -0.2897 -0.0372 0.4303 -2.5995 5.5447 -4.8841 -0.0000
12 F :dxz -0.0485 -0.0101 -0.0121 0.0116 0.0340 -0.0164 0.0000
13 F :dxz -0.0053 0.0480 0.0766 0.2034 0.0879 0.5902 -0.0000
14 F :fxxx 0.0138 0.0080 0.0029 0.0160 0.0546 -0.0192 0.0022
15 F :fxyy 0.0138 0.0080 0.0029 0.0160 0.0546 -0.0192 -0.0067
16 F :fxzz 0.0301 0.0089 -0.0057 0.0016 0.0516 -0.0471 0.0000
Orbital 8 9 10 11
1 B :px 0.4473 0.7967 -0.1804 5.2212
2 B :px 3.5234 2.4084 0.0537 1.7071
3 B :px -0.3136 -0.9352 -0.0497 -1.8420
4 B :dxz -0.1070 0.2189 -1.6158 1.3571
5 B :dxz 1.5102 -0.7004 -0.4867 1.1933
6 B :fxxx -0.3312 -0.6730 -0.0550 -0.2464
7 B :fxyy -0.3312 -0.6730 -0.0550 -0.2464
8 B :fxzz 0.6448 -0.8278 -1.1252 0.1653
9 F :px 0.4420 0.2936 0.1043 -2.6475
10 F :px -0.8424 -1.2764 1.6877 2.4920
11 F :px -3.3325 1.9042 1.2518 -3.7123
12 F :dxz 0.0155 -0.0750 -0.0017 0.0247
13 F :dxz -0.0523 0.0095 1.1482 1.1994
14 F :fxxx 0.0237 0.0597 -0.0234 -0.2609
15 F :fxyy 0.0237 0.0597 -0.0234 -0.2609
16 F :fxzz 0.0417 0.0713 -0.0375 -0.3232
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py 0.9649 -0.0492 0.4050 -0.5009 -1.7102 -1.1458 0.0000
2 B :py -0.4872 0.8175 0.9246 5.7267 -1.9927 7.6452 -0.0000
3 B :py -0.3262 -1.2633 -0.6858 -0.7953 0.1250 -0.1126 -0.0000
4 B :dyz 0.1195 0.1005 0.0999 0.2975 -0.0773 0.9790 0.0000
5 B :dyz 0.0193 -0.0278 -0.9819 1.6552 -2.2764 1.2587 -0.0000
6 B :fxxy 0.0087 -0.0721 -0.0897 -0.2863 -0.1674 -0.4431 0.6140
7 B :fyyy 0.0087 -0.0721 -0.0897 -0.2863 -0.1674 -0.4431 -0.2047
8 B :fyzz 0.0379 -0.0513 -0.1556 -0.1097 -0.2487 -0.2418 0.0000
9 F :py 1.0866 0.2430 -0.1870 -0.3321 0.1825 0.6117 0.0000
10 F :py -0.3463 -0.2070 -0.1641 -0.5791 -0.7317 -0.3774 -0.0000
11 F :py -0.2897 -0.0372 0.4303 -2.5995 5.5447 -4.8841 0.0000
12 F :dyz -0.0485 -0.0101 -0.0121 0.0116 0.0340 -0.0164 -0.0000
13 F :dyz -0.0053 0.0480 0.0766 0.2034 0.0879 0.5902 -0.0000
14 F :fxxy 0.0138 0.0080 0.0029 0.0160 0.0546 -0.0192 -0.0067
15 F :fyyy 0.0138 0.0080 0.0029 0.0160 0.0546 -0.0192 0.0022
16 F :fyzz 0.0301 0.0089 -0.0057 0.0016 0.0516 -0.0471 0.0000
Orbital 8 9 10 11
1 B :py 0.4473 0.7967 -0.1804 5.2212
2 B :py 3.5234 2.4084 0.0537 1.7071
3 B :py -0.3136 -0.9352 -0.0497 -1.8420
4 B :dyz -0.1070 0.2189 -1.6158 1.3571
5 B :dyz 1.5102 -0.7004 -0.4867 1.1933
6 B :fxxy -0.3312 -0.6730 -0.0550 -0.2464
7 B :fyyy -0.3312 -0.6730 -0.0550 -0.2464
8 B :fyzz 0.6448 -0.8278 -1.1252 0.1653
9 F :py 0.4420 0.2936 0.1043 -2.6475
10 F :py -0.8424 -1.2764 1.6877 2.4920
11 F :py -3.3325 1.9042 1.2518 -3.7123
12 F :dyz 0.0155 -0.0750 -0.0017 0.0247
13 F :dyz -0.0523 0.0095 1.1482 1.1994
14 F :fxxy 0.0237 0.0597 -0.0234 -0.2609
15 F :fyyy 0.0237 0.0597 -0.0234 -0.2609
16 F :fyzz 0.0417 0.0713 -0.0375 -0.3232
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy -0.0515 0.7313 0.7048 -1.6005 0.6059 0.8488
2 B :dxy 1.0137 -0.4232 -0.4754 0.0963 -0.1918 0.0149
3 B :fxyz 0.0443 0.8384 -0.7790 -1.1002 0.1270 0.5379
4 F :dxy 0.0170 0.0614 -0.0003 -0.0106 -0.4052 1.1748
5 F :dxy 0.0294 -0.0684 0.3722 2.1007 -0.1836 -1.5089
6 F :fxyz -0.0134 0.0290 -0.0186 -0.0361 1.0042 0.5033
Total CPU time used in SIRIUS : 0.45 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:39:52 2019
Host name : nazare022.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -119.9440897206510641
Iter. 1: Coupled cluster CC2 energy : -119.9440716291280040
Iter. 2: Coupled cluster CC2 energy : -119.9456335706161241
Iter. 3: Coupled cluster CC2 energy : -119.9458233798048212
Iter. 4: Coupled cluster CC2 energy : -119.9457699070368903
Iter. 5: Coupled cluster CC2 energy : -119.9457636529750033
Iter. 6: Coupled cluster CC2 energy : -119.9457689462831809
Iter. 7: Coupled cluster CC2 energy : -119.9457691490964493
Iter. 8: Coupled cluster CC2 energy : -119.9457688376265168
Iter. 9: Coupled cluster CC2 energy : -119.9457688796482842
Iter. 10: Coupled cluster CC2 energy : -119.9457688835685758
CC2 energy converged to within 0.10D-07 is -119.945768883569
Final 2-norm of the CC vector function: 6.37725046D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -119.5890449272
Total MP2 energy: -119.9440897207
Total CC2 energy: -119.9457688836
+--------------------------------------------+
! 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: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2663939114 7.2489470746
2 0.3815570128 10.3826944731
3 0.4823053699 13.1241967276
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.679374972156268
@@ 1 2 -119.564211870775139
@@ 1 3 -119.463463513643205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7963 %
Double Excitation Contribution : 2.2037 %
||T1||/||T2|| : 6.6617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.980232 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.041545 |
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.060477 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.063065 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.044882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197784
Printed all double excitations greater than 0.029690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0522 %
Double Excitation Contribution : 1.9478 %
||T1||/||T2|| : 7.0950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.978796 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.032004 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.088771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198043
Printed all double excitations greater than 0.027913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0989 %
Double Excitation Contribution : 4.9011 %
||T1||/||T2|| : 4.4050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.955177 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.064646 |
| 1 1 1 1 | 4 1 4 4 | 85 82 | 3652 | -0.048309 |
| 1 1 1 1 | 5 1 4 4 | 86 82 | 3737 | -0.050619 |
| 1 1 1 1 | 7 1 4 4 | 88 82 | 3910 | -0.062109 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | -0.078047 |
| 1 1 1 1 | 6 1 5 4 | 114 82 | 6523 | 0.045080 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.046295 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.046295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195037
Printed all double excitations greater than 0.044277
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2483482789 6.7579004351
2 0.3267926714 8.8924809385
3 0.4631776858 12.6037059667
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.697420604666718
@@ 1 2 -119.618976212166203
@@ 1 3 -119.482591197733939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5126 %
Double Excitation Contribution (+/-): 0.0941 % / 0.3933 %
||T1||/||T2|| : 14.2892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.972912 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.031506 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.024341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199512
Printed all double excitations greater than 0.013962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6761 %
Double Excitation Contribution (+/-): 0.0572 % / 0.2667 %
||T1||/||T2|| : 17.5428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.975665 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.024862 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.011932 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.012166 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.015025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199676
Printed all double excitations greater than 0.011382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4508 %
Double Excitation Contribution (+/-): 0.5115 % / 1.0377 %
||T1||/||T2|| : 7.9718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.970192 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 4 | 88 82 | (-) 3910 | -0.030364 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | -0.032713 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | -0.037436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024893
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2747073656 7.4751676706
2 0.5003532560 13.6153046885
3 0.5585376984 15.1985839068
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.671061517968738
@@ 2 2 -119.445415627614693
@@ 2 3 -119.387231185171672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0194 %
Double Excitation Contribution : 2.9806 %
||T1||/||T2|| : 5.7052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.981338 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078751 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.092471 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.057398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.196997
Printed all double excitations greater than 0.034529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9959 %
Double Excitation Contribution : 5.0041 %
||T1||/||T2|| : 4.3570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.951968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.060219 |
| 2 1 1 1 | 13 16 4 3 | 58 70 | 7510 | -0.046575 |
| 2 1 1 1 | 14 16 4 3 | 59 70 | 7511 | -0.044922 |
| 2 1 1 1 | 1 16 5 3 | 61 70 | 7513 | -0.055186 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.048929 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.046983 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.081494 |
| 1 1 2 1 | 12 16 1 3 | 87 70 | 7539 | 0.054353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.194932
Printed all double excitations greater than 0.044740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0342 %
Double Excitation Contribution : 1.9658 %
||T1||/||T2|| : 7.0618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.982788 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.050852 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.034452 |
| 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.034452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198024
Printed all double excitations greater than 0.028041
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2359300766 6.4199839607
2 0.4623055529 12.5799740220
3 0.4986303163 13.5684211148
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.709838806982958
@@ 2 2 -119.483463330680095
@@ 2 3 -119.447138567295497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6233 %
Double Excitation Contribution (+/-): 0.0644 % / 0.3123 %
||T1||/||T2|| : 16.2633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.962861 |
| 2 1 | 2 5 | 62 | | -0.236902 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.015991 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.028620 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.014765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199623
Printed all double excitations greater than 0.012274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5983 %
Double Excitation Contribution (+/-): 0.0804 % / 0.3212 %
||T1||/||T2|| : 15.7471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.227684 |
| 2 1 | 2 5 | 62 | | 0.943903 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.019358 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.020518 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.013225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199598
Printed all double excitations greater than 0.012675
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2894 %
Double Excitation Contribution (+/-): 0.5047 % / 1.2059 %
||T1||/||T2|| : 7.5802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.946903 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.027683 |
| 2 1 1 1 | 1 16 5 3 | 61 70 | (-) 7513 | 0.027657 |
| 2 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | 0.029763 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | 0.040285 |
| 1 1 2 1 | 12 16 1 3 | 87 70 | (-) 7539 | -0.026944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.198282
Printed all double excitations greater than 0.026158
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2747073656 7.4751676706
2 0.5003532560 13.6153046885
3 0.5585376984 15.1985839068
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.671061517968738
@@ 3 2 -119.445415627614693
@@ 3 3 -119.387231185171686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0194 %
Double Excitation Contribution : 2.9806 %
||T1||/||T2|| : 5.7052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.981338 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078751 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.092471 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.057398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.196997
Printed all double excitations greater than 0.034529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9959 %
Double Excitation Contribution : 5.0041 %
||T1||/||T2|| : 4.3570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.951968 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.060219 |
| 3 1 1 1 | 13 16 4 3 | 58 70 | 7510 | -0.046575 |
| 3 1 1 1 | 14 16 4 3 | 59 70 | 7511 | -0.044922 |
| 3 1 1 1 | 1 16 5 3 | 61 70 | 7513 | -0.055186 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.046983 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.048929 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.081494 |
| 1 1 3 1 | 6 16 1 3 | 87 70 | 7539 | 0.054353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.194932
Printed all double excitations greater than 0.044740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0342 %
Double Excitation Contribution : 1.9658 %
||T1||/||T2|| : 7.0618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.982788 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.050852 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.034452 |
| 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.034452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198024
Printed all double excitations greater than 0.028041
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2359300766 6.4199839607
2 0.4623055529 12.5799740220
3 0.4986303163 13.5684211148
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.709838806982972
@@ 3 2 -119.483463330680095
@@ 3 3 -119.447138567295497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6233 %
Double Excitation Contribution (+/-): 0.0644 % / 0.3123 %
||T1||/||T2|| : 16.2633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.962861 |
| 3 1 | 2 5 | 62 | | -0.236902 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.015991 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.028620 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.014765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199623
Printed all double excitations greater than 0.012274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5983 %
Double Excitation Contribution (+/-): 0.0804 % / 0.3212 %
||T1||/||T2|| : 15.7471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.227684 |
| 3 1 | 2 5 | 62 | | 0.943903 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.019358 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.020518 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.013225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199598
Printed all double excitations greater than 0.012675
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2894 %
Double Excitation Contribution (+/-): 0.5047 % / 1.2059 %
||T1||/||T2|| : 7.5802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.946903 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.027683 |
| 3 1 1 1 | 1 16 5 3 | 61 70 | (-) 7513 | 0.027657 |
| 3 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | 0.029763 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | 0.040285 |
| 1 1 3 1 | 6 16 1 3 | 87 70 | (-) 7539 | -0.026944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.198282
Printed all double excitations greater than 0.026158
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5868720088 15.9695997137
2 0.8177695730 22.2526420458
3 0.9781218694 26.6160499923
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -119.358896874763573
@@ 4 2 -119.127999310579497
@@ 4 3 -118.967647014172115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3567 %
Double Excitation Contribution : 3.6433 %
||T1||/||T2|| : 5.1427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.980848 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.098063 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.046087 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.046087 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.046667 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.052801 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | -0.041049 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.062780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.196323
Printed all double excitations greater than 0.038175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2319 %
Double Excitation Contribution : 4.7681 %
||T1||/||T2|| : 4.4691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.972021 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 25 4 2 | 20 52 | 14744 | -0.055026 |
| 4 1 1 1 | 6 25 4 2 | 24 52 | 14748 | 0.047460 |
| 4 1 1 1 | 3 26 1 2 | 3 53 | 14787 | -0.047749 |
| 2 1 3 1 | 7 24 1 2 | 52 51 | 14716 | -0.051346 |
| 2 1 3 1 | 10 24 1 2 | 55 51 | 14719 | -0.044485 |
| 2 1 3 1 | 13 24 1 2 | 58 51 | 14722 | -0.051524 |
| 2 1 3 1 | 3 25 1 2 | 48 52 | 14772 | -0.047749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195174
Printed all double excitations greater than 0.043672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9120 %
Double Excitation Contribution : 98.0880 %
||T1||/||T2|| : 0.1396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.068180 |
| 3 2 | 1 1 | 31 | | -0.068180 |
| 4 1 | 1 5 | 25 | | -0.094802 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.989948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9991
Printed all single excitations greater than 0.027655
Printed all double excitations greater than 0.198079
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5607339466 15.2583468614
2 0.8183595417 22.2686959122
3 0.9747992311 26.5256364056
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -119.385034936937188
@@ 4 2 -119.127409341829164
@@ 4 3 -118.970969652446357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6546 %
Double Excitation Contribution (+/-): 0.0630 % / 0.2824 %
||T1||/||T2|| : 16.9862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.995994 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.016859 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.021265 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.015852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199654
Printed all double excitations greater than 0.011754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3590 %
Double Excitation Contribution (+/-): 0.4491 % / 1.1919 %
||T1||/||T2|| : 7.7419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.987112 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 25 4 2 | 20 52 | (-) 14744 | 0.027986 |
| 2 1 3 1 | 7 24 1 2 | 52 51 | (-) 14716 | 0.025626 |
| 2 1 3 1 | 13 24 1 2 | 58 51 | (-) 14722 | 0.026160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198352
Printed all double excitations greater than 0.025620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3545 %
Double Excitation Contribution (+/-): 0.0187 % / 96.6268 %
||T1||/||T2|| : 0.1863
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 | 46 | | -0.127960 |
| 3 2 | 1 1 | 31 | | 0.127960 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.982794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.036631
Printed all double excitations greater than 0.196617
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -119.9457688835685758
Iter. 1: Coupled cluster CCSD energy : -119.9517534883786709
Iter. 2: Coupled cluster CCSD energy : -119.9558446766599644
Iter. 3: Coupled cluster CCSD energy : -119.9556556098801110
Iter. 4: Coupled cluster CCSD energy : -119.9555455302326124
Iter. 5: Coupled cluster CCSD energy : -119.9555485760566995
Iter. 6: Coupled cluster CCSD energy : -119.9555482305459293
Iter. 7: Coupled cluster CCSD energy : -119.9555477334903344
Iter. 8: Coupled cluster CCSD energy : -119.9555477002711541
Iter. 9: Coupled cluster CCSD energy : -119.9555477031280901
CCSD energy converged to within 0.10D-07 is -119.955547703128
Final 2-norm of the CC vector function: 1.30436689D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -119.5890449272
Total RSTAR energy: -119.9457688836
Total CCSD energy: -119.9555477031
+--------------------------------------------+
! 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: 27462
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 0.2662642319 7.2454183147
2 0.3778218514 10.2810555621
3 0.4927512586 13.4084438184
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.689283471260666
@@ 1 2 -119.577725851701857
@@ 1 3 -119.462796444502217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6663 %
Double Excitation Contribution : 3.3337 %
||T1||/||T2|| : 5.3849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.975331 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.041479 |
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.070520 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.089086 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.067586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196638
Printed all double excitations greater than 0.036517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4157 %
Double Excitation Contribution : 3.5843 %
||T1||/||T2|| : 5.1865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.972179 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.056085 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.125658 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.044661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196383
Printed all double excitations greater than 0.037864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8726 %
Double Excitation Contribution : 5.1274 %
||T1||/||T2|| : 4.3015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.954575 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.051162 |
| 1 1 1 1 | 5 1 4 4 | 86 82 | 3737 | -0.052644 |
| 1 1 1 1 | 7 1 4 4 | 88 82 | 3910 | -0.060474 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | -0.086015 |
| 1 1 1 1 | 6 1 5 4 | 114 82 | 6523 | 0.053630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.194805
Printed all double excitations greater than 0.045288
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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 0.2492533023 6.7825273753
2 0.3278222446 8.9204970511
3 0.4705130855 12.8033123444
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.706294400796850
@@ 1 2 -119.627725458501800
@@ 1 3 -119.485034617663743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3029 %
Double Excitation Contribution (+/-): 0.0889 % / 0.6083 %
||T1||/||T2|| : 11.9352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.973651 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.042210 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.030547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199302
Printed all double excitations greater than 0.016699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4797 %
Double Excitation Contribution (+/-): 0.0546 % / 0.4657 %
||T1||/||T2|| : 13.8277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.976620 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.036381 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.019108 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.017585 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.020829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.014426
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4495 %
Double Excitation Contribution (+/-): 0.4861 % / 1.0645 %
||T1||/||T2|| : 7.9683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.968371 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 4 | 88 82 | (-) 3910 | -0.027285 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | -0.038124 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | -0.043286 |
| 1 1 1 1 | 6 1 5 4 | 114 82 | (-) 6523 | 0.026869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198443
Printed all double excitations greater than 0.024904
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.2720375131 7.4025172894
2 0.5095814470 13.8664165400
3 0.5560469300 15.1308066512
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.683510189993427
@@ 2 2 -119.445966256151308
@@ 2 3 -119.399500773121659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0944 %
Double Excitation Contribution : 4.9056 %
||T1||/||T2|| : 4.4028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.971604 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.098647 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.127485 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.075644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.195033
Printed all double excitations greater than 0.044297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7590 %
Double Excitation Contribution : 5.2410 %
||T1||/||T2|| : 4.2521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.946868 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.047192 |
| 2 1 1 1 | 1 16 5 3 | 61 70 | 7513 | -0.050703 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.092443 |
| 1 1 2 1 | 12 16 1 3 | 87 70 | 7539 | 0.066099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.194688
Printed all double excitations greater than 0.045787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2049 %
Double Excitation Contribution : 3.7951 %
||T1||/||T2|| : 5.0348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.973877 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.077769 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.039584 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.040756 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.056489 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.039584 |
| 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.056489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196168
Printed all double excitations greater than 0.038962
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.2363181535 6.4305440695
2 0.4623905234 12.5822861867
3 0.5061892296 13.7741096096
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.719229549673059
@@ 2 2 -119.493157179751222
@@ 2 3 -119.449358473527028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3790 %
Double Excitation Contribution (+/-): 0.0610 % / 0.5599 %
||T1||/||T2|| : 12.6505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.962473 |
| 2 1 | 2 5 | 62 | | -0.233403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024531 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042174 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.021870 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.016612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.015760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3109 %
Double Excitation Contribution (+/-): 0.0719 % / 0.6171 %
||T1||/||T2|| : 12.0050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.225453 |
| 2 1 | 2 5 | 62 | | 0.949836 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.037437 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.034809 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.021427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.016602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1352 %
Double Excitation Contribution (+/-): 0.4582 % / 1.4066 %
||T1||/||T2|| : 7.2544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.948873 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | 0.033414 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.031877 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | 0.046887 |
| 1 1 2 1 | 12 16 1 3 | 87 70 | (-) 7539 | -0.033424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.198126
Printed all double excitations greater than 0.027311
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.2720375131 7.4025172894
2 0.5095814470 13.8664165400
3 0.5560469300 15.1308066512
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.683510189993427
@@ 3 2 -119.445966256151308
@@ 3 3 -119.399500773121645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0944 %
Double Excitation Contribution : 4.9056 %
||T1||/||T2|| : 4.4028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.971604 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.098647 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.127485 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.075644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.195033
Printed all double excitations greater than 0.044297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7590 %
Double Excitation Contribution : 5.2410 %
||T1||/||T2|| : 4.2521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.946868 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.047192 |
| 3 1 1 1 | 1 16 5 3 | 61 70 | 7513 | -0.050703 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.092443 |
| 1 1 3 1 | 6 16 1 3 | 87 70 | 7539 | 0.066099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.194688
Printed all double excitations greater than 0.045787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2049 %
Double Excitation Contribution : 3.7951 %
||T1||/||T2|| : 5.0348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.973877 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.077769 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.039584 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.040756 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.056489 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.039584 |
| 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.056489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196168
Printed all double excitations greater than 0.038962
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.2363181535 6.4305440695
2 0.4623905234 12.5822861867
3 0.5061892296 13.7741096096
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.719229549673059
@@ 3 2 -119.493157179751208
@@ 3 3 -119.449358473527028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3790 %
Double Excitation Contribution (+/-): 0.0610 % / 0.5599 %
||T1||/||T2|| : 12.6505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.962473 |
| 3 1 | 2 5 | 62 | | -0.233403 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024531 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042174 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.021870 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.016612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.015760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3109 %
Double Excitation Contribution (+/-): 0.0719 % / 0.6171 %
||T1||/||T2|| : 12.0050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.225453 |
| 3 1 | 2 5 | 62 | | 0.949836 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.037437 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.034809 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.021427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.016602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1352 %
Double Excitation Contribution (+/-): 0.4582 % / 1.4066 %
||T1||/||T2|| : 7.2544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.948873 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | 0.033414 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.031877 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | 0.046887 |
| 1 1 3 1 | 6 16 1 3 | 87 70 | (-) 7539 | -0.033424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.198126
Printed all double excitations greater than 0.027311
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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 0.5701801907 15.5153922391
2 0.7180500527 19.5391358671
3 0.8184387353 22.2708508780
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -119.385367512389053
@@ 4 2 -119.237497650386402
@@ 4 3 -119.137108967847681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0731 %
Double Excitation Contribution : 14.9269 %
||T1||/||T2|| : 2.3873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.921592 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.248127 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.150639 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.150639 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.094422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.184470
Printed all double excitations greater than 0.077271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1159 %
Double Excitation Contribution : 89.8841 %
||T1||/||T2|| : 0.3355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | -0.306716 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.817658 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.270851 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.270851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.063611
Printed all double excitations greater than 0.189614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4104 %
Double Excitation Contribution : 7.5896 %
||T1||/||T2|| : 3.4894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.956965 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | 0.067629 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | 0.067629 |
| 4 1 1 1 | 2 25 4 2 | 20 52 | 14744 | -0.069429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.192261
Printed all double excitations greater than 0.055098
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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 0.5594025301 15.2221171744
2 0.6815542725 18.5460351678
3 0.8166978726 22.2234795953
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -119.396145173033602
@@ 4 2 -119.273993430668355
@@ 4 3 -119.138849830507894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2965 %
Double Excitation Contribution (+/-): 0.0656 % / 0.6379 %
||T1||/||T2|| : 11.8807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.994490 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.016905 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.016905 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.030442 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.037379 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.026358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3574 %
Double Excitation Contribution (+/-): 0.1845 % / 98.4581 %
||T1||/||T2|| : 0.1173
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 | 46 | | -0.079450 |
| 3 2 | 1 1 | 31 | | 0.079450 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.846074 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.326658 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.326658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.023302
Printed all double excitations greater than 0.198638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3239 %
Double Excitation Contribution (+/-): 0.4081 % / 2.2680 %
||T1||/||T2|| : 6.0306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.981983 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | -0.044594 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | 0.044594 |
| 4 1 1 1 | 2 25 4 2 | 20 52 | (-) 14744 | 0.035714 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.032930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197306
Printed all double excitations greater than 0.032717
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -119.9555477031280901
Iter. 1: Coupled cluster CC3 energy : -119.9623441259083876
Iter. 2: Coupled cluster CC3 energy : -119.9624118831807777
Iter. 3: Coupled cluster CC3 energy : -119.9625724002904974
Iter. 4: Coupled cluster CC3 energy : -119.9625938476240066
Iter. 5: Coupled cluster CC3 energy : -119.9625879983638868
Iter. 6: Coupled cluster CC3 energy : -119.9625875016896543
Iter. 7: Coupled cluster CC3 energy : -119.9625880274114422
Iter. 8: Coupled cluster CC3 energy : -119.9625879843845837
Iter. 9: Coupled cluster CC3 energy : -119.9625879904093608
CC3 energy converged to within 0.10D-07 is -119.962587990409
Final 2-norm of the CC vector function: 4.94492178D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -119.5890449272
Total RSTAR energy: -119.9555477031
Total CC3 energy: -119.9625879904
+--------------------------------------------+
! 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: 27462
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= 0.492751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2659631688 7.2372259713
2 0.3766699670 10.2497111911
3 0.4876478818 13.2695738704
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.696624821633478
@@ 1 2 -119.585918023455207
@@ 1 3 -119.474940108624338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9977 %
Double Excitation Contribution : 4.0023 %
||T1||/||T2|| : 4.8975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.972022 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.053740 |
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.078821 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.096170 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.071927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.195957
Printed all double excitations greater than 0.040012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9995 %
Double Excitation Contribution : 4.0005 %
||T1||/||T2|| : 4.8987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.970646 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.059055 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.132634 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.046110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195959
Printed all double excitations greater than 0.040002
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6357 %
Double Excitation Contribution : 7.3643 %
||T1||/||T2|| : 3.5467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.942181 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.068659 |
| 1 1 1 1 | 5 1 4 4 | 86 82 | 3737 | -0.062827 |
| 1 1 1 1 | 7 1 4 4 | 88 82 | 3910 | -0.069093 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | -0.122723 |
| 1 1 1 1 | 6 1 5 4 | 114 82 | 6523 | 0.063305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.192495
Printed all double excitations greater than 0.054275
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= 0.487648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265962 7.237193
2 0.376669 10.249698
3 0.487655 13.269772
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 -119.474932837324459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9977 %
Double Excitation Contribution : 4.0023 %
||T1||/||T2|| : 4.8975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.972021 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.053740 |
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.078821 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.096169 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.071927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.195957
Printed all double excitations greater than 0.040012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9995 %
Double Excitation Contribution : 4.0005 %
||T1||/||T2|| : 4.8987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.970646 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.059055 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.132634 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.046110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195959
Printed all double excitations greater than 0.040003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6398 %
Double Excitation Contribution : 7.3602 %
||T1||/||T2|| : 3.5478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.942207 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.068619 |
| 1 1 1 1 | 5 1 4 4 | 86 82 | 3737 | -0.062812 |
| 1 1 1 1 | 7 1 4 4 | 88 82 | 3910 | -0.069079 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | -0.122664 |
| 1 1 1 1 | 6 1 5 4 | 114 82 | 6523 | 0.063293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.192499
Printed all double excitations greater than 0.054259
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= 0.376669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265973 7.237500
2 0.376692 10.250324
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -119.585895492044827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0244 %
Double Excitation Contribution : 3.9756 %
||T1||/||T2|| : 4.9146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.972157 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.053189 |
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.078476 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.095876 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.071771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.195984
Printed all double excitations greater than 0.039878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0130 %
Double Excitation Contribution : 3.9870 %
||T1||/||T2|| : 4.9073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.970709 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.058961 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.132398 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.046095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195972
Printed all double excitations greater than 0.039935
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265984 7.237793
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -119.696604001990281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0479 %
Double Excitation Contribution : 3.9521 %
||T1||/||T2|| : 4.9298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.972275 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.052702 |
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.078177 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.095622 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.071631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196008
Printed all double excitations greater than 0.039760
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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= 0.470513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2497549929 6.7961790698
2 0.3289407816 8.9509339912
3 0.4674968646 12.7212367985
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.712832997521630
@@ 1 2 -119.633647208780090
@@ 1 3 -119.495091125847722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1737 %
Double Excitation Contribution (+/-): 0.1079 % / 0.7184 %
||T1||/||T2|| : 10.9554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.973076 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.046284 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.032486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199172
Printed all double excitations greater than 0.018180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3973 %
Double Excitation Contribution (+/-): 0.0684 % / 0.5344 %
||T1||/||T2|| : 12.8416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.977325 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.039721 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.019928 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.018695 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.021158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7195 %
Double Excitation Contribution (+/-): 0.7509 % / 1.5297 %
||T1||/||T2|| : 6.5460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.965167 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 4 | 88 82 | (-) 3910 | -0.031820 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | -0.054096 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | -0.060672 |
| 1 1 1 1 | 6 1 5 4 | 114 82 | (-) 6523 | 0.031833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197706
Printed all double excitations greater than 0.030203
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= 0.467497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249753 6.796121
2 0.328939 8.950885
3 0.467486 12.720945
Converged root to diff. 0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -119.495101832829675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1737 %
Double Excitation Contribution (+/-): 0.1079 % / 0.7184 %
||T1||/||T2|| : 10.9553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.973077 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.046284 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.032486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199172
Printed all double excitations greater than 0.018180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3973 %
Double Excitation Contribution (+/-): 0.0684 % / 0.5344 %
||T1||/||T2|| : 12.8417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.977326 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.039721 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.019928 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.018695 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.021158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7195 %
Double Excitation Contribution (+/-): 0.7509 % / 1.5297 %
||T1||/||T2|| : 6.5460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.965166 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 4 | 88 82 | (-) 3910 | -0.031820 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | -0.054096 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | -0.060672 |
| 1 1 1 1 | 6 1 5 4 | 114 82 | (-) 6523 | 0.031832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197706
Printed all double excitations greater than 0.030203
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= 0.328939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249738 6.795718
2 0.328900 8.949837
Converged root to diff. 0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -119.633687523638855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1794 %
Double Excitation Contribution (+/-): 0.1070 % / 0.7135 %
||T1||/||T2|| : 10.9940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.973128 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.046089 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.032399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4008 %
Double Excitation Contribution (+/-): 0.0677 % / 0.5316 %
||T1||/||T2|| : 12.8794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.977319 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.039574 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.019903 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.018661 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.021156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015482
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249730 6.795498
Converged root to diff. 0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -119.712858036141725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1821 %
Double Excitation Contribution (+/-): 0.1066 % / 0.7113 %
||T1||/||T2|| : 11.0119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.973149 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.046003 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.032361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018088
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.556047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2717324483 7.3942160519
2 0.5046080770 13.7310842596
3 0.5546283867 15.0922061246
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.690855542151482
@@ 2 2 -119.457979913375212
@@ 2 3 -119.407959603696526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3347 %
Double Excitation Contribution : 5.6653 %
||T1||/||T2|| : 4.0806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.967652 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.109939 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.136090 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.079243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.194252
Printed all double excitations greater than 0.047604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4882 %
Double Excitation Contribution : 7.5118 %
||T1||/||T2|| : 3.5089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.936124 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.064273 |
| 2 1 1 1 | 1 16 5 3 | 61 70 | 7513 | -0.059076 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.129483 |
| 1 1 2 1 | 12 16 1 3 | 87 70 | 7539 | 0.077537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.192342
Printed all double excitations greater than 0.054815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8533 %
Double Excitation Contribution : 5.1467 %
||T1||/||T2|| : 4.2930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.967104 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.116793 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.046208 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.059131 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.046208 |
| 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.059131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.194785
Printed all double excitations greater than 0.045373
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= 0.554628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271732 7.394210
2 0.504607 13.731068
3 0.554629 15.092230
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -119.407958735206520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3347 %
Double Excitation Contribution : 5.6653 %
||T1||/||T2|| : 4.0806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.967652 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.109939 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.136090 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.079243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.194252
Printed all double excitations greater than 0.047604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4882 %
Double Excitation Contribution : 7.5118 %
||T1||/||T2|| : 3.5089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.936124 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.064273 |
| 2 1 1 1 | 1 16 5 3 | 61 70 | 7513 | -0.059076 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.129483 |
| 1 1 2 1 | 12 16 1 3 | 87 70 | 7539 | 0.077537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.192342
Printed all double excitations greater than 0.054815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8533 %
Double Excitation Contribution : 5.1467 %
||T1||/||T2|| : 4.2930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.967103 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.116794 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.046208 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.059131 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.046208 |
| 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.059131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.194785
Printed all double excitations greater than 0.045373
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= 0.504607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271732 7.394191
2 0.504687 13.733230
Converged root to diff. -0.000079 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -119.457901057667939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3471 %
Double Excitation Contribution : 5.6529 %
||T1||/||T2|| : 4.0853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.967717 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.109754 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.135951 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.079186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.194265
Printed all double excitations greater than 0.047552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5358 %
Double Excitation Contribution : 7.4642 %
||T1||/||T2|| : 3.5210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.936366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.063900 |
| 2 1 1 1 | 1 16 5 3 | 61 70 | 7513 | -0.058954 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.128598 |
| 1 1 2 1 | 12 16 1 3 | 87 70 | 7539 | 0.077367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.192391
Printed all double excitations greater than 0.054641
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271726 7.394041
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -119.690861985203455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4022 %
Double Excitation Contribution : 5.5978 %
||T1||/||T2|| : 4.1066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.968007 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.108893 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.135334 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.078936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.194322
Printed all double excitations greater than 0.047319
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.506189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2371849545 6.4541309268
2 0.4625699847 12.5871695778
3 0.5015988712 13.6491996042
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.725403035869903
@@ 2 2 -119.500018005704575
@@ 2 3 -119.460989119183083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2790 %
Double Excitation Contribution (+/-): 0.0753 % / 0.6458 %
||T1||/||T2|| : 11.7341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.961935 |
| 2 1 | 2 5 | 62 | | -0.233003 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026776 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.045000 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022926 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.016983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1552 %
Double Excitation Contribution (+/-): 0.0947 % / 0.7501 %
||T1||/||T2|| : 10.8340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.224747 |
| 2 1 | 2 5 | 62 | | 0.946908 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.042566 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036681 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.022619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2479 %
Double Excitation Contribution (+/-): 0.6951 % / 2.0570 %
||T1||/||T2|| : 5.9444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.942321 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | 0.047881 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.041803 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | 0.065338 |
| 1 1 2 1 | 12 16 1 3 | 87 70 | (-) 7539 | -0.039261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.197229
Printed all double excitations greater than 0.033179
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= 0.501599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237182 6.454050
2 0.462569 12.587135
3 0.501605 13.649354
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -119.460983429572011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2790 %
Double Excitation Contribution (+/-): 0.0753 % / 0.6458 %
||T1||/||T2|| : 11.7340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.961936 |
| 2 1 | 2 5 | 62 | | -0.232998 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026776 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.045000 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022926 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.016983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1553 %
Double Excitation Contribution (+/-): 0.0947 % / 0.7501 %
||T1||/||T2|| : 10.8344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.224738 |
| 2 1 | 2 5 | 62 | | 0.946917 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.042567 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036682 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.022618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2493 %
Double Excitation Contribution (+/-): 0.6948 % / 2.0560 %
||T1||/||T2|| : 5.9459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.942328 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | 0.047860 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.041794 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | 0.065313 |
| 1 1 2 1 | 12 16 1 3 | 87 70 | (-) 7539 | -0.039253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.197230
Printed all double excitations greater than 0.033171
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= 0.462569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237174 6.453831
2 0.462575 12.587306
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -119.500013008578193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2803 %
Double Excitation Contribution (+/-): 0.0750 % / 0.6447 %
||T1||/||T2|| : 11.7449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.961947 |
| 2 1 | 2 5 | 62 | | -0.232987 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026749 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.044968 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022913 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.016967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1569 %
Double Excitation Contribution (+/-): 0.0943 % / 0.7488 %
||T1||/||T2|| : 10.8448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.224702 |
| 2 1 | 2 5 | 62 | | 0.946928 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.042537 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036669 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.022609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018364
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.237174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237125 6.452493
Converged root to diff. 0.000049 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -119.725463225321647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2873 %
Double Excitation Contribution (+/-): 0.0740 % / 0.6387 %
||T1||/||T2|| : 11.8032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.962022 |
| 2 1 | 2 5 | 62 | | -0.232889 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026585 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.044763 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022842 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199286
Printed all double excitations greater than 0.016884
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.556047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2717324483 7.3942160519
2 0.5046080770 13.7310842596
3 0.5546283867 15.0922061246
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.690855542151482
@@ 3 2 -119.457979913375226
@@ 3 3 -119.407959603696540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3347 %
Double Excitation Contribution : 5.6653 %
||T1||/||T2|| : 4.0806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.967652 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.109939 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.136090 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.079243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.194252
Printed all double excitations greater than 0.047604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4882 %
Double Excitation Contribution : 7.5118 %
||T1||/||T2|| : 3.5089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.936124 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.064273 |
| 3 1 1 1 | 1 16 5 3 | 61 70 | 7513 | -0.059076 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.129483 |
| 1 1 3 1 | 6 16 1 3 | 87 70 | 7539 | 0.077537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.192342
Printed all double excitations greater than 0.054815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8533 %
Double Excitation Contribution : 5.1467 %
||T1||/||T2|| : 4.2930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.967104 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.116793 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.046208 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.059131 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.046208 |
| 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.059131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.194785
Printed all double excitations greater than 0.045373
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= 0.554628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271732 7.394210
2 0.504607 13.731068
3 0.554629 15.092230
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -119.407958735206535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3347 %
Double Excitation Contribution : 5.6653 %
||T1||/||T2|| : 4.0806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.967652 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.109939 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.136090 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.079243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.194252
Printed all double excitations greater than 0.047604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4882 %
Double Excitation Contribution : 7.5118 %
||T1||/||T2|| : 3.5089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.936124 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.064273 |
| 3 1 1 1 | 1 16 5 3 | 61 70 | 7513 | -0.059076 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.129483 |
| 1 1 3 1 | 6 16 1 3 | 87 70 | 7539 | 0.077537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.192342
Printed all double excitations greater than 0.054815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8533 %
Double Excitation Contribution : 5.1467 %
||T1||/||T2|| : 4.2930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.967103 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.116794 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.046208 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.059131 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.046208 |
| 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.059131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.194785
Printed all double excitations greater than 0.045373
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= 0.504607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271732 7.394191
2 0.504687 13.733230
Converged root to diff. -0.000079 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -119.457901057667939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3471 %
Double Excitation Contribution : 5.6529 %
||T1||/||T2|| : 4.0853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.967717 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.109754 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.135951 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.079186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.194265
Printed all double excitations greater than 0.047552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5358 %
Double Excitation Contribution : 7.4642 %
||T1||/||T2|| : 3.5210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.936366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.063900 |
| 3 1 1 1 | 1 16 5 3 | 61 70 | 7513 | -0.058954 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.128598 |
| 1 1 3 1 | 6 16 1 3 | 87 70 | 7539 | 0.077367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.192391
Printed all double excitations greater than 0.054641
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271726 7.394041
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -119.690861985203455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4022 %
Double Excitation Contribution : 5.5978 %
||T1||/||T2|| : 4.1066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.968007 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.108893 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.135334 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.078936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.194322
Printed all double excitations greater than 0.047319
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.506189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2371849545 6.4541309268
2 0.4625699847 12.5871695778
3 0.5015988712 13.6491996042
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.725403035869903
@@ 3 2 -119.500018005704590
@@ 3 3 -119.460989119183083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2790 %
Double Excitation Contribution (+/-): 0.0753 % / 0.6458 %
||T1||/||T2|| : 11.7341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.961935 |
| 3 1 | 2 5 | 62 | | -0.233003 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026776 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.045000 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022926 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.016983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1552 %
Double Excitation Contribution (+/-): 0.0947 % / 0.7501 %
||T1||/||T2|| : 10.8340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.224747 |
| 3 1 | 2 5 | 62 | | 0.946908 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.042566 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036681 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.022619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2479 %
Double Excitation Contribution (+/-): 0.6951 % / 2.0570 %
||T1||/||T2|| : 5.9444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.942321 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | 0.047881 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.041803 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | 0.065338 |
| 1 1 3 1 | 6 16 1 3 | 87 70 | (-) 7539 | -0.039261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.197229
Printed all double excitations greater than 0.033179
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= 0.501599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237182 6.454050
2 0.462569 12.587135
3 0.501605 13.649354
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -119.460983429572011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2790 %
Double Excitation Contribution (+/-): 0.0753 % / 0.6458 %
||T1||/||T2|| : 11.7340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.961936 |
| 3 1 | 2 5 | 62 | | -0.232998 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026776 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.045000 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022926 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.016983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1553 %
Double Excitation Contribution (+/-): 0.0947 % / 0.7501 %
||T1||/||T2|| : 10.8344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.224738 |
| 3 1 | 2 5 | 62 | | 0.946917 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.042567 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036682 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.022618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2493 %
Double Excitation Contribution (+/-): 0.6948 % / 2.0560 %
||T1||/||T2|| : 5.9459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.942328 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | 0.047860 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.041794 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | 0.065313 |
| 1 1 3 1 | 6 16 1 3 | 87 70 | (-) 7539 | -0.039253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.197230
Printed all double excitations greater than 0.033171
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= 0.462569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237174 6.453831
2 0.462575 12.587306
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -119.500013008578208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2803 %
Double Excitation Contribution (+/-): 0.0750 % / 0.6447 %
||T1||/||T2|| : 11.7449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.961947 |
| 3 1 | 2 5 | 62 | | -0.232987 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026749 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.044968 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022913 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.016967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1569 %
Double Excitation Contribution (+/-): 0.0943 % / 0.7488 %
||T1||/||T2|| : 10.8448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.224702 |
| 3 1 | 2 5 | 62 | | 0.946928 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.042537 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036669 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.022609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018364
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.237174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237125 6.452493
Converged root to diff. 0.000049 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -119.725463225321647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2873 %
Double Excitation Contribution (+/-): 0.0740 % / 0.6387 %
||T1||/||T2|| : 11.8032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.962022 |
| 3 1 | 2 5 | 62 | | -0.232889 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026585 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.044763 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022842 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199286
Printed all double excitations greater than 0.016884
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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= 0.818439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5616332186 15.2828172970
2 0.6683087025 18.1856048758
3 0.8069573770 21.9584272266
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -119.400954771785919
@@ 4 2 -119.294279287863517
@@ 4 3 -119.155630613410125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.7317 %
Double Excitation Contribution : 26.2683 %
||T1||/||T2|| : 1.6754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.857813 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.373965 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.190013 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.190013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.171734
Printed all double excitations greater than 0.102505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.0781 %
Double Excitation Contribution : 80.9219 %
||T1||/||T2|| : 0.4856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | -0.430734 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.780427 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.204278 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.204278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.087357
Printed all double excitations greater than 0.179913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0182 %
Double Excitation Contribution : 20.9818 %
||T1||/||T2|| : 1.9406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.884336 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | 0.198106 |
| 3 2 1 1 | 2 1 5 4 | 62 46 | 4922 | -0.092372 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | 0.198106 |
| 3 2 1 1 | 1 2 4 5 | 46 62 | 6634 | -0.092372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.177784
Printed all double excitations greater than 0.091612
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= 0.806957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561677 15.284020
2 0.668513 18.191151
3 0.807042 21.960730
Converged root to diff. -0.000085 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -119.155545976705795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.7965 %
Double Excitation Contribution : 26.2035 %
||T1||/||T2|| : 1.6782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.858191 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.373269 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.189874 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.189874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.171810
Printed all double excitations greater than 0.102379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.0232 %
Double Excitation Contribution : 80.9768 %
||T1||/||T2|| : 0.4847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | -0.430092 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.780687 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.204715 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.204715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.087231
Printed all double excitations greater than 0.179974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.1675 %
Double Excitation Contribution : 20.8325 %
||T1||/||T2|| : 1.9494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.885181 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | 0.196867 |
| 3 2 1 1 | 2 1 5 4 | 62 46 | 4922 | -0.092153 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | 0.196867 |
| 3 2 1 1 | 1 2 4 5 | 46 62 | 6634 | -0.092153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.177952
Printed all double excitations greater than 0.091285
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= 0.668513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562176 15.297582
2 0.670797 18.253321
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= 0.670797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562168 15.297378
2 0.670762 18.252359
Converged root to diff. 0.000035 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -119.291826122294793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.5238 %
Double Excitation Contribution : 25.4762 %
||T1||/||T2|| : 1.7103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.862421 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.365663 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.188297 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.188297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.172654
Printed all double excitations greater than 0.100948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.4375 %
Double Excitation Contribution : 81.5625 %
||T1||/||T2|| : 0.4755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | -0.423178 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.783382 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.209578 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.209578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.085878
Printed all double excitations greater than 0.180624
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.562168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562511 15.306709
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.562511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562510 15.306681
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -119.400077780523276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.0233 %
Double Excitation Contribution : 24.9767 %
||T1||/||T2|| : 1.7331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.865314 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.360384 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.187135 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.187135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.173232
Printed all double excitations greater than 0.099953
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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= 0.816698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5598052090 15.2330746245
2 0.6248668860 17.0034929156
3 0.7955571726 21.6482118841
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -119.402782781420655
@@ 4 2 -119.337721104388365
@@ 4 3 -119.167030817828518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1578 %
Double Excitation Contribution (+/-): 0.0787 % / 0.7634 %
||T1||/||T2|| : 10.8509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.993822 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.020411 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.020411 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.033972 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.040005 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.027728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8839 %
Double Excitation Contribution (+/-): 0.2839 % / 98.8321 %
||T1||/||T2|| : 0.0944
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 | 46 | | -0.064243 |
| 3 2 | 1 1 | 31 | | 0.064243 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.857184 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.291256 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.291256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.018804
Printed all double excitations greater than 0.199114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1358 %
Double Excitation Contribution (+/-): 0.5796 % / 14.2846 %
||T1||/||T2|| : 2.3932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.918930 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | -0.197503 |
| 3 2 1 1 | 1 2 5 4 | 61 47 | (-) 5029 | 0.088322 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | 0.197503 |
| 3 2 1 1 | 2 1 4 5 | 47 61 | (-) 6527 | -0.088322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.184538
Printed all double excitations greater than 0.077108
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= 0.795557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559795 15.232805
2 0.625302 17.015322
3 0.795971 21.659485
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= 0.795971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559796 15.232811
2 0.625293 17.015096
3 0.795970 21.659446
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -119.166617987187408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1579 %
Double Excitation Contribution (+/-): 0.0787 % / 0.7634 %
||T1||/||T2|| : 10.8510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.993821 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.020410 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.020410 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.033974 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.040004 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.027728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8877 %
Double Excitation Contribution (+/-): 0.2839 % / 98.8285 %
||T1||/||T2|| : 0.0946
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 | 46 | | -0.064375 |
| 3 2 | 1 1 | 31 | | 0.064375 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.857012 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.291758 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.291758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.018843
Printed all double excitations greater than 0.199110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4969 %
Double Excitation Contribution (+/-): 0.5769 % / 13.9262 %
||T1||/||T2|| : 2.4280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.920867 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | -0.194091 |
| 3 2 1 1 | 1 2 5 4 | 61 47 | (-) 5029 | 0.087254 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | 0.194091 |
| 3 2 1 1 | 2 1 4 5 | 47 61 | (-) 6527 | -0.087254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.184929
Printed all double excitations greater than 0.076166
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= 0.625293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559794 15.232774
2 0.628489 17.102067
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= 0.628489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559795 15.232810
2 0.628435 17.100579
Converged root to diff. 0.000055 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -119.334153262606506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1657 %
Double Excitation Contribution (+/-): 0.0779 % / 0.7564 %
||T1||/||T2|| : 10.9023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.993859 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.020243 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.020243 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.033762 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.039850 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.027656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.018268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9124 %
Double Excitation Contribution (+/-): 0.2796 % / 98.8081 %
||T1||/||T2|| : 0.0960
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 | 46 | | -0.065240 |
| 3 2 | 1 1 | 31 | | 0.065240 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.855850 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.295285 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.295285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.019104
Printed all double excitations greater than 0.199086
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.559795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559792 15.232702
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -119.402796460344277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1675 %
Double Excitation Contribution (+/-): 0.0777 % / 0.7548 %
||T1||/||T2|| : 10.9145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.993869 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.020206 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.020206 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.033721 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.039821 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.027641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199166
Printed all double excitations greater than 0.018248
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -119.5890449272
Total MP2 energy: -119.9440897207
Total CC2 energy: -119.9457688836
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2663939 | 7.24895 | 58466.705 | 97.80 |
| ^1A1 | 2 | 0.3815570 | 10.38269 | 83742.084 | 98.05 |
| ^1A1 | 3 | 0.4823054 | 13.12420 | 105853.792 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2483483 | 6.75790 | 54506.146 | 99.51 |
| ^3A1 | 2 | 0.3267927 | 8.89248 | 71722.700 | 99.68 |
| ^3A1 | 3 | 0.4631777 | 12.60371 | 101655.751 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2747074 | 7.47517 | 60291.297 | 97.02 |
| ^1B1 | 2 | 0.5003533 | 13.61530 | 109814.845 | 95.00 |
| ^1B1 | 3 | 0.5585377 | 15.19858 | 122584.854 | 98.03 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2359301 | 6.41998 | 51780.666 | 99.62 |
| ^3B1 | 2 | 0.4623056 | 12.57997 | 101464.340 | 99.60 |
| ^3B1 | 3 | 0.4986303 | 13.56842 | 109436.704 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2747074 | 7.47517 | 60291.297 | 97.02 |
| ^1B2 | 2 | 0.5003533 | 13.61530 | 109814.845 | 95.00 |
| ^1B2 | 3 | 0.5585377 | 15.19858 | 122584.854 | 98.03 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2359301 | 6.41998 | 51780.666 | 99.62 |
| ^3B2 | 2 | 0.4623056 | 12.57997 | 101464.340 | 99.60 |
| ^3B2 | 3 | 0.4986303 | 13.56842 | 109436.704 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5868720 | 15.96960 | 128803.517 | 96.36 |
| ^1A2 | 2 | 0.8177696 | 22.25264 | 179479.674 | 95.23 |
| ^1A2 | 3 | 0.9781219 | 26.61605 | 214672.935 | 1.91 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5607339 | 15.25835 | 123066.875 | 99.65 |
| ^3A2 | 2 | 0.8183595 | 22.26870 | 179609.157 | 98.36 |
| ^3A2 | 3 | 0.9747992 | 26.52564 | 213943.700 | 3.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -119.6793749722
2 ^1A1 -119.5642118708
3 ^1A1 -119.4634635136
1 ^3A1 -119.6974206047
2 ^3A1 -119.6189762122
3 ^3A1 -119.4825911977
1 ^1B1 -119.6710615180
2 ^1B1 -119.4454156276
3 ^1B1 -119.3872311852
1 ^3B1 -119.7098388070
2 ^3B1 -119.4834633307
3 ^3B1 -119.4471385673
1 ^1B2 -119.6710615180
2 ^1B2 -119.4454156276
3 ^1B2 -119.3872311852
1 ^3B2 -119.7098388070
2 ^3B2 -119.4834633307
3 ^3B2 -119.4471385673
1 ^1A2 -119.3588968748
2 ^1A2 -119.1279993106
3 ^1A2 -118.9676470142
1 ^3A2 -119.3850349369
2 ^3A2 -119.1274093418
3 ^3A2 -118.9709696524
Total SCF energy: -119.5890449272
Total RSTAR energy: -119.9457688836
Total CCSD energy: -119.9555477031
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2662642 | 7.24542 | 58438.244 | 96.67 |
| ^1A1 | 2 | 0.3778219 | 10.28106 | 82922.311 | 96.42 |
| ^1A1 | 3 | 0.4927513 | 13.40844 | 108146.400 | 94.87 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2492533 | 6.78253 | 54704.776 | 99.30 |
| ^3A1 | 2 | 0.3278222 | 8.92050 | 71948.666 | 99.48 |
| ^3A1 | 3 | 0.4705131 | 12.80331 | 103265.685 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2720375 | 7.40252 | 59705.332 | 95.09 |
| ^1B1 | 2 | 0.5095814 | 13.86642 | 111840.199 | 94.76 |
| ^1B1 | 3 | 0.5560469 | 15.13081 | 122038.194 | 96.20 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2363182 | 6.43054 | 51865.839 | 99.38 |
| ^3B1 | 2 | 0.4623905 | 12.58229 | 101482.989 | 99.31 |
| ^3B1 | 3 | 0.5061892 | 13.77411 | 111095.694 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2720375 | 7.40252 | 59705.332 | 95.09 |
| ^1B2 | 2 | 0.5095814 | 13.86642 | 111840.199 | 94.76 |
| ^1B2 | 3 | 0.5560469 | 15.13081 | 122038.194 | 96.20 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2363182 | 6.43054 | 51865.839 | 99.38 |
| ^3B2 | 2 | 0.4623905 | 12.58229 | 101482.989 | 99.31 |
| ^3B2 | 3 | 0.5061892 | 13.77411 | 111095.694 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5701802 | 15.51539 | 125140.086 | 85.07 |
| ^1A2 | 2 | 0.7180501 | 19.53914 | 157593.769 | 10.12 |
| ^1A2 | 3 | 0.8184387 | 22.27085 | 179626.538 | 92.41 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5594025 | 15.22212 | 122774.663 | 99.30 |
| ^3A2 | 2 | 0.6815543 | 18.54604 | 149583.871 | 1.36 |
| ^3A2 | 3 | 0.8166979 | 22.22348 | 179244.463 | 97.32 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -119.6892834713
2 ^1A1 -119.5777258517
3 ^1A1 -119.4627964445
1 ^3A1 -119.7062944008
2 ^3A1 -119.6277254585
3 ^3A1 -119.4850346177
1 ^1B1 -119.6835101900
2 ^1B1 -119.4459662562
3 ^1B1 -119.3995007731
1 ^3B1 -119.7192295497
2 ^3B1 -119.4931571798
3 ^3B1 -119.4493584735
1 ^1B2 -119.6835101900
2 ^1B2 -119.4459662562
3 ^1B2 -119.3995007731
1 ^3B2 -119.7192295497
2 ^3B2 -119.4931571798
3 ^3B2 -119.4493584735
1 ^1A2 -119.3853675124
2 ^1A2 -119.2374976504
3 ^1A2 -119.1371089678
1 ^3A2 -119.3961451730
2 ^3A2 -119.2739934307
3 ^3A2 -119.1388498305
Total SCF energy: -119.5890449272
Total RSTAR energy: -119.9555477031
Total CC3 energy: -119.9625879904
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2659840 | 7.23779 | 58376.737 | 96.05 |
| ^1A1 | 2 | 0.3766925 | 10.25032 | 82674.446 | 96.01 |
| ^1A1 | 3 | 0.4876552 | 13.26977 | 107027.934 | 92.64 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2497300 | 6.79550 | 54809.389 | 99.18 |
| ^3A1 | 2 | 0.3289005 | 8.94984 | 72185.308 | 99.40 |
| ^3A1 | 3 | 0.4674862 | 12.72095 | 102601.351 | 97.72 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2717260 | 7.39404 | 59636.964 | 94.40 |
| ^1B1 | 2 | 0.5046869 | 13.73323 | 110765.977 | 92.54 |
| ^1B1 | 3 | 0.5546293 | 15.09223 | 121727.050 | 94.85 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2371248 | 6.45249 | 52042.870 | 99.29 |
| ^3B1 | 2 | 0.4625750 | 12.58731 | 101523.473 | 99.16 |
| ^3B1 | 3 | 0.5016046 | 13.64935 | 110089.475 | 97.25 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2717260 | 7.39404 | 59636.964 | 94.40 |
| ^1B2 | 2 | 0.5046869 | 13.73323 | 110765.977 | 92.54 |
| ^1B2 | 3 | 0.5546293 | 15.09223 | 121727.050 | 94.85 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2371248 | 6.45249 | 52042.870 | 99.29 |
| ^3B2 | 2 | 0.4625750 | 12.58731 | 101523.473 | 99.16 |
| ^3B2 | 3 | 0.5016046 | 13.64935 | 110089.475 | 97.25 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5625102 | 15.30668 | 123456.720 | 75.02 |
| ^1A2 | 2 | 0.6707619 | 18.25236 | 147215.212 | 18.44 |
| ^1A2 | 3 | 0.8070420 | 21.96073 | 177125.247 | 79.17 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5597915 | 15.23270 | 122860.039 | 99.17 |
| ^3A2 | 2 | 0.6284347 | 17.10058 | 137925.479 | 0.91 |
| ^3A2 | 3 | 0.7959700 | 21.65945 | 174695.221 | 85.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -119.6966040020
2 ^1A1 -119.5858954920
3 ^1A1 -119.4749328373
1 ^3A1 -119.7128580361
2 ^3A1 -119.6336875236
3 ^3A1 -119.4951018328
1 ^1B1 -119.6908619852
2 ^1B1 -119.4579010577
3 ^1B1 -119.4079587352
1 ^3B1 -119.7254632253
2 ^3B1 -119.5000130086
3 ^3B1 -119.4609834296
1 ^1B2 -119.6908619852
2 ^1B2 -119.4579010577
3 ^1B2 -119.4079587352
1 ^3B2 -119.7254632253
2 ^3B2 -119.5000130086
3 ^3B2 -119.4609834296
1 ^1A2 -119.4000777805
2 ^1A2 -119.2918261223
3 ^1A2 -119.1555459767
1 ^3A2 -119.4027964603
2 ^3A2 -119.3341532626
3 ^3A2 -119.1666179872
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 19770.053 1988.645
Date and time (Linux) : Wed Oct 9 16:13:01 2019
Host name : nazare022.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 5 hours 29 minutes 31 seconds
Total wall time used in DALTON: 33 minutes 9 seconds
Date and time (Linux) : Wed Oct 9 16:13:01 2019
Host name : nazare022.cluster
Reference in New Issue Copy Permalink