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BSE-PES/Data/diatomics/HCl/TZ/hcl_hcl-29.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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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) : Thu Jan 16 09:51:08 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/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=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.900
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/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
----------------------------
17 : 0.00000000 0.00000000 0.08123853 Isotope 1
1 : 0.00000000 0.00000000 -2.81876147 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
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
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
----------------------------------------------------------------------
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 81 54
----------------------------------------------------------------------
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
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.8187614682
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0812385318
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.306979 0.000000 1.000000 0.000000
IC 2.306979 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 219065.24 MHz ( 7.307230 cm-1)
@ Nuclear repulsion energy : 5.862068965517 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 26 12 12 4
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H pz 6
5 H pz 9
6 H dxx 10
7 H dyy 13
8 H dzz 15
9 Cl s 16
10 Cl s 17
11 Cl s 18
12 Cl s 19
13 Cl s 20
14 Cl pz 23
15 Cl pz 26
16 Cl pz 29
17 Cl pz 32
18 Cl dxx 33
19 Cl dyy 36
20 Cl dzz 38
21 Cl dxx 39
22 Cl dyy 42
23 Cl dzz 44
24 Cl fxxz 47
25 Cl fyyz 52
26 Cl fzzz 54
Symmetry B1 ( 2)
27 H px 4
28 H px 7
29 H dxz 12
30 Cl px 21
31 Cl px 24
32 Cl px 27
33 Cl px 30
34 Cl dxz 35
35 Cl dxz 41
36 Cl fxxx 45
37 Cl fxyy 48
38 Cl fxzz 50
Symmetry B2 ( 3)
39 H py 5
40 H py 8
41 H dyz 14
42 Cl py 22
43 Cl py 25
44 Cl py 28
45 Cl py 31
46 Cl dyz 37
47 Cl dyz 43
48 Cl fxxy 46
49 Cl fyyy 51
50 Cl fyzz 53
Symmetry A2 ( 4)
51 H dxy 11
52 Cl dxy 34
53 Cl dxy 40
54 Cl fxyz 49
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 -1.43770643 -3.65428500 -12.18938271
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 254779 ( 23.1% )
HERMIT - Megabytes written: 2.920
Time used in TWOINT is 0.27 seconds
Total CPU time used in HERMIT: 0.32 seconds
Total wall time used in HERMIT: 0.12 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: 9 3 3 1
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
-104.884279 -10.684840 -8.072463 -2.436535 -0.681612
-0.307602 -0.222224 -0.165948 -0.020646
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 09:51:09 2020
Host name : nazare094.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 18
@ 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 54 | 26 12 12 4
@ Number of basis functions 54 | 26 12 12 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 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 18 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 )
@ 1 -460.008721133 1.23D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003964
@ MULPOP H 0.10; Cl -0.10;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.072004042 2.46D-01 -6.33D-02 5 2 2 0
Virial theorem: -V/T = 1.999901
@ MULPOP H 0.16; Cl -0.16;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.076424531 6.99D-02 -4.42D-03 5 2 2 0
Virial theorem: -V/T = 2.000965
@ MULPOP H 0.16; Cl -0.16;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.076937303 1.97D-02 -5.13D-04 5 2 2 0
Virial theorem: -V/T = 2.000650
@ MULPOP H 0.18; Cl -0.18;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.077016811 4.96D-03 -7.95D-05 5 2 2 0
Virial theorem: -V/T = 2.000683
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 6 -460.077021760 1.33D-03 -4.95D-06 5 2 2 0
Virial theorem: -V/T = 2.000685
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 7 -460.077022005 1.78D-04 -2.44D-07 5 2 2 0
Virial theorem: -V/T = 2.000688
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 8 -460.077022010 3.73D-05 -5.42D-09 5 2 2 0
Virial theorem: -V/T = 2.000688
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 9 -460.077022010 4.24D-06 -2.00D-10 5 2 2 0
Virial theorem: -V/T = 2.000688
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 10 -460.077022010 6.54D-07 -1.76D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.077022010187 6.54D-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 : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.85967073 -10.57875705 -8.04537795 -1.07980156 -0.56935850
0.06516003 0.30727756 0.37246372 0.50958960 0.66356799
0.82258507 1.36219436 1.46670552 1.77563972 1.94910189
2.23796919 2.24047147 2.37087691 2.93092091 3.44912155
4.12686760 4.46666333 4.69948980 4.89573614 5.82240773
2 B1 -8.04369089 -0.46979251 0.43460490 0.56658147 0.98546029
1.73324075 2.23727469 2.41323145 2.44080773 3.82216887
4.05733181 4.36052171
3 B2 -8.04369089 -0.46979251 0.43460490 0.56658147 0.98546029
1.73324075 2.23727469 2.41323145 2.44080773 3.82216887
4.05733181 4.36052171
4 A2 0.66356799 2.23796919 2.37087691 3.44912155
E(LUMO) : 0.06516003 au (symmetry 1)
- E(HOMO) : -0.46979251 au (symmetry 3)
------------------------------------------
gap : 0.53495254 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.112 0.028
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.077022010187
@ Nuclear repulsion: 5.862068965517
@ Electronic energy: -465.939090975705
@ Final gradient norm: 0.000000653605
Date and time (Linux) : Thu Jan 16 09:51:09 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0000 0.0003 0.0008 -0.2162 -0.5807 -0.5851 0.0481
2 H :s 0.0000 0.0002 -0.0007 0.0398 0.0108 0.2166 -1.7008
3 H :s 0.0000 0.0003 -0.0002 0.0663 0.1024 -1.1184 1.4062
4 H :pz 0.0000 0.0001 0.0002 -0.0065 -0.0076 0.0145 -0.0078
5 H :pz 0.0000 0.0003 -0.0003 -0.0151 -0.0337 0.0010 0.0436
6 H :dxx -0.0000 -0.0000 0.0000 -0.0002 0.0016 -0.0113 0.0705
7 H :dyy -0.0000 -0.0000 0.0000 -0.0002 0.0016 -0.0113 0.0705
8 H :dzz 0.0000 0.0001 -0.0000 -0.0025 -0.0018 -0.0124 0.0717
9 Cl :s -1.0000 -0.0007 -0.0002 0.0013 -0.0014 -0.0109 0.0018
10 Cl :s 0.0001 0.9947 -0.0042 0.0132 -0.0033 -0.0635 0.0289
11 Cl :s 0.0004 -0.0118 0.0021 -0.9302 0.2077 0.1179 0.0648
12 Cl :s -0.0000 0.0047 0.0011 -0.0041 -0.0032 -0.0859 -0.2044
13 Cl :s -0.0002 -0.0024 -0.0007 0.0014 0.1252 1.0219 0.4950
14 Cl :pz 0.0000 -0.0043 -1.0064 -0.0027 -0.0141 0.1364 0.1047
15 Cl :pz -0.0001 -0.0019 -0.0245 0.0353 0.7111 -0.0530 0.1724
16 Cl :pz -0.0000 0.0000 0.0086 -0.0019 0.0067 -0.1980 -0.1560
17 Cl :pz 0.0000 0.0012 0.0112 -0.0082 -0.0415 -0.7651 -0.3366
18 Cl :dxx -0.0001 0.0012 -0.0005 -0.0008 0.0077 -0.0004 -0.0129
19 Cl :dyy -0.0001 0.0012 -0.0005 -0.0008 0.0077 -0.0004 -0.0129
20 Cl :dzz -0.0001 0.0017 -0.0001 -0.0065 -0.0185 -0.0293 -0.0746
21 Cl :dxx -0.0000 0.0022 -0.0001 -0.0017 0.0013 -0.0727 -0.0910
22 Cl :dyy -0.0000 0.0022 -0.0001 -0.0017 0.0013 -0.0727 -0.0910
23 Cl :dzz -0.0000 0.0017 -0.0000 -0.0066 -0.0312 -0.0983 -0.2476
24 Cl :fxxz 0.0000 0.0002 0.0020 -0.0012 -0.0022 -0.0227 -0.0199
25 Cl :fyyz 0.0000 0.0002 0.0020 -0.0012 -0.0022 -0.0227 -0.0199
26 Cl :fzzz 0.0000 0.0002 0.0018 0.0014 0.0047 -0.0225 -0.0147
Orbital 8 9 10 11 12 13 14
1 H :s -0.0793 -0.3216 -0.0000 -0.3433 1.5636 -0.5421 -4.7361
2 H :s 0.3226 -0.1094 0.0000 1.2580 -0.3173 0.0410 5.1976
3 H :s -0.6136 1.9400 0.0000 -0.2065 0.8155 0.4203 1.5146
4 H :pz 0.0001 -0.0340 -0.0000 0.0223 -0.1249 0.0194 -0.0968
5 H :pz 0.0873 0.2157 0.0000 -0.5384 1.8904 -0.3974 0.4062
6 H :dxx -0.0114 0.0055 -0.0050 -0.0521 0.0727 -0.0214 -0.3028
7 H :dyy -0.0114 0.0055 0.0050 -0.0521 0.0727 -0.0214 -0.3028
8 H :dzz -0.0133 0.0105 -0.0000 -0.0450 0.1095 -0.0532 -0.3777
9 Cl :s -0.0198 0.0506 0.0000 0.0065 0.0015 -0.2168 -0.0077
10 Cl :s -0.0468 0.2978 0.0000 0.0224 -0.0765 -1.8217 -0.0669
11 Cl :s -0.3512 0.7587 0.0000 0.0544 -0.4839 -4.9187 -0.2133
12 Cl :s -1.3360 0.9363 0.0000 0.3538 0.7717 2.5329 0.2708
13 Cl :s 5.8472 -5.4944 -0.0000 -1.4160 -4.0349 -4.3609 -1.1676
14 Cl :pz -0.4962 -1.1321 -0.0000 -0.6730 0.3459 0.3608 -2.4887
15 Cl :pz -2.0212 -4.4837 -0.0000 -2.4118 1.5645 0.9722 -7.8419
16 Cl :pz 0.6958 1.5747 0.0000 0.9557 -0.4280 -0.5944 3.8994
17 Cl :pz 1.2601 3.7764 0.0000 1.5802 0.5996 -0.4334 3.9260
18 Cl :dxx -0.2146 0.1190 -0.0820 0.1100 0.1465 0.4782 0.0742
19 Cl :dyy -0.2146 0.1190 0.0820 0.1100 0.1465 0.4782 0.0742
20 Cl :dzz -0.2119 0.1569 0.0000 -0.0616 0.1030 0.4394 -0.0706
21 Cl :dxx -0.9766 0.7414 -0.4464 0.4812 0.8587 1.7574 0.2096
22 Cl :dyy -0.9766 0.7414 0.4464 0.4812 0.8587 1.7574 0.2096
23 Cl :dzz -1.0153 0.7241 0.0000 -0.1209 -0.1770 2.0024 0.1256
24 Cl :fxxz 0.0770 0.1638 0.0029 0.1140 -0.0193 -0.0917 0.4046
25 Cl :fyyz 0.0770 0.1638 -0.0029 0.1140 -0.0193 -0.0917 0.4046
26 Cl :fzzz 0.0808 0.1744 0.0000 0.0885 -0.0108 -0.0852 0.5284
Orbital 15
1 H :s 4.7628
2 H :s -6.6675
3 H :s -0.9797
4 H :pz 0.0444
5 H :pz -1.6084
6 H :dxx 0.3226
7 H :dyy 0.3226
8 H :dzz 0.3099
9 Cl :s -0.0292
10 Cl :s -0.2542
11 Cl :s -0.7036
12 Cl :s 0.5936
13 Cl :s -0.9390
14 Cl :pz -4.0534
15 Cl :pz -13.2689
16 Cl :pz 6.0862
17 Cl :pz 5.1626
18 Cl :dxx 0.0442
19 Cl :dyy 0.0442
20 Cl :dzz 0.1611
21 Cl :dxx 0.3357
22 Cl :dyy 0.3357
23 Cl :dzz 1.1414
24 Cl :fxxz 0.6385
25 Cl :fyyz 0.6385
26 Cl :fzzz 0.6687
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0000 -0.0028 0.0011 0.0407 -0.0883 0.0181 0.0381
2 H :px -0.0000 -0.0204 -0.0479 -0.5090 1.0799 -0.0630 0.0882
3 H :dxz -0.0000 -0.0029 -0.0014 0.0007 -0.0114 -0.0009 0.1253
4 Cl :px -1.0057 0.0098 1.2877 -0.1262 0.1074 3.8668 -0.0532
5 Cl :px -0.0173 -0.9406 5.0649 -0.4324 0.3366 12.2091 -0.1970
6 Cl :px 0.0084 -0.0147 -1.8044 0.1770 -0.1494 -5.9713 0.0789
7 Cl :px 0.0083 -0.0431 -3.3762 0.4405 -0.5129 -5.3808 0.0566
8 Cl :dxz 0.0005 0.0028 0.0041 0.1398 0.1333 0.0039 -1.0859
9 Cl :dxz -0.0003 0.0093 0.0327 0.6327 0.7144 -0.0224 0.8389
10 Cl :fxxx 0.0013 -0.0007 -0.2020 0.0187 -0.0187 -0.7087 -0.0590
11 Cl :fxyy 0.0013 -0.0007 -0.2020 0.0187 -0.0187 -0.7087 -0.0590
12 Cl :fxzz 0.0012 -0.0054 -0.1995 0.0164 0.0034 -0.7139 0.2910
Orbital 8 9 10 11 12
1 H :px 0.0000 0.0778 1.0655 -0.7246 0.1024
2 H :px 0.0000 -0.3873 -0.4922 0.7692 -0.0804
3 H :dxz 0.0000 0.2320 0.5287 0.9281 -0.1149
4 Cl :px 0.0000 -0.1062 -0.3795 -0.6957 -2.9247
5 Cl :px 0.0000 -0.3971 -1.2753 -2.6357 -12.1368
6 Cl :px -0.0000 0.1479 0.5794 0.9723 3.6787
7 Cl :px -0.0000 0.2882 0.6240 0.9274 4.9173
8 Cl :dxz -0.0000 0.6223 -0.0367 -0.1312 0.0086
9 Cl :dxz 0.0000 -0.5315 0.1125 0.4806 -0.0463
10 Cl :fxxx -0.2041 -0.1050 0.1200 0.2611 1.0454
11 Cl :fxyy 0.6124 -0.1050 0.1200 0.2611 1.0454
12 Cl :fxzz -0.0000 0.5329 -0.1290 -0.1166 1.0802
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0000 -0.0028 0.0011 0.0407 -0.0883 0.0181 0.0381
2 H :py -0.0000 -0.0204 -0.0479 -0.5090 1.0799 -0.0630 0.0882
3 H :dyz -0.0000 -0.0029 -0.0014 0.0007 -0.0114 -0.0009 0.1253
4 Cl :py -1.0057 0.0098 1.2877 -0.1262 0.1074 3.8668 -0.0532
5 Cl :py -0.0173 -0.9406 5.0649 -0.4324 0.3366 12.2091 -0.1970
6 Cl :py 0.0084 -0.0147 -1.8044 0.1770 -0.1494 -5.9713 0.0789
7 Cl :py 0.0083 -0.0431 -3.3762 0.4405 -0.5129 -5.3808 0.0566
8 Cl :dyz 0.0005 0.0028 0.0041 0.1398 0.1333 0.0039 -1.0859
9 Cl :dyz -0.0003 0.0093 0.0327 0.6327 0.7144 -0.0224 0.8389
10 Cl :fxxy 0.0013 -0.0007 -0.2020 0.0187 -0.0187 -0.7087 -0.0590
11 Cl :fyyy 0.0013 -0.0007 -0.2020 0.0187 -0.0187 -0.7087 -0.0590
12 Cl :fyzz 0.0012 -0.0054 -0.1995 0.0164 0.0034 -0.7139 0.2910
Orbital 8 9 10 11 12
1 H :py 0.0000 0.0778 1.0655 -0.7246 0.1024
2 H :py 0.0000 -0.3873 -0.4922 0.7692 -0.0804
3 H :dyz -0.0000 0.2320 0.5287 0.9281 -0.1149
4 Cl :py 0.0000 -0.1062 -0.3795 -0.6957 -2.9247
5 Cl :py 0.0000 -0.3971 -1.2753 -2.6357 -12.1368
6 Cl :py -0.0000 0.1479 0.5794 0.9723 3.6787
7 Cl :py -0.0000 0.2882 0.6240 0.9274 4.9173
8 Cl :dyz 0.0000 0.6223 -0.0367 -0.1312 0.0086
9 Cl :dyz 0.0000 -0.5315 0.1125 0.4806 -0.0463
10 Cl :fxxy 0.6124 -0.1050 0.1200 0.2611 1.0454
11 Cl :fyyy -0.2041 -0.1050 0.1200 0.2611 1.0454
12 Cl :fyzz -0.0000 0.5329 -0.1290 -0.1166 1.0802
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0100 0.0463 -0.1467 0.9940
2 Cl :dxy 0.1639 -1.2321 -0.0566 0.0914
3 Cl :dxy 0.8927 0.8631 0.0569 -0.1350
4 Cl :fxyz -0.0058 -0.0317 0.9770 0.2245
Total CPU time used in SIRIUS : 0.15 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Thu Jan 16 09:51:09 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster MP2 energy : -460.3257309896329730
Iter. 1: Coupled cluster CC2 energy : -460.3257098531651650
Iter. 2: Coupled cluster CC2 energy : -460.3268127175150539
Iter. 3: Coupled cluster CC2 energy : -460.3269116977587601
Iter. 4: Coupled cluster CC2 energy : -460.3268911645813546
Iter. 5: Coupled cluster CC2 energy : -460.3268899898935729
Iter. 6: Coupled cluster CC2 energy : -460.3268912563437993
Iter. 7: Coupled cluster CC2 energy : -460.3268911936320364
Iter. 8: Coupled cluster CC2 energy : -460.3268911677012625
Iter. 9: Coupled cluster CC2 energy : -460.3268911739531291
CC2 energy converged to within 0.10D-07 is -460.326891173953
Final 2-norm of the CC vector function: 2.30159124D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0770220102
Total MP2 energy: -460.3257309896
Total CC2 energy: -460.3268911740
+--------------------------------------------+
! 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: 22660
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.116
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3958977205 10.7729249808
2 0.6009061195 16.3514872912
3 0.6071993364 16.5227344359
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.930993453436542
@@ 1 2 -459.725985054477178
@@ 1 3 -459.719691837511448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0897 %
Double Excitation Contribution : 2.9103 %
||T1||/||T2|| : 5.7758
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 | 85 | | 0.958297 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.034856 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.056067 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.040251 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | 0.038956 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.038108 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.038108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.197068
Printed all double excitations greater than 0.034119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5680 %
Double Excitation Contribution : 2.4320 %
||T1||/||T2|| : 6.3339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.688473 |
| 3 3 | 1 2 | 136 | | -0.688463 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.031502 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.031509 |
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.041194 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.041188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197553
Printed all double excitations greater than 0.031190
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8267 %
Double Excitation Contribution : 3.1733 %
||T1||/||T2|| : 5.5238
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 | 86 | | 0.869056 |
| 1 1 | 3 5 | 87 | | 0.239227 |
| 2 2 | 2 2 | 117 | | -0.238236 |
| 3 3 | 2 2 | 137 | | -0.238244 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.043129 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.056987 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | 0.035968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.196801
Printed all double excitations greater than 0.035628
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.116
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2544187113 6.9230853031
2 0.5508427760 14.9891944160
3 0.5554165977 15.1136544363
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.072472462664962
@@ 1 2 -459.776048397991246
@@ 1 3 -459.771474576262847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4853 %
Double Excitation Contribution (+/-): 0.1387 % / 0.3760 %
||T1||/||T2|| : 13.9024
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 | 85 | | 0.941213 |
| 1 1 | 2 5 | 86 | | 0.264547 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.015869 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.017558 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.016176 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.016176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.014349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3862 %
Double Excitation Contribution (+/-): 0.2149 % / 0.3989 %
||T1||/||T2|| : 12.7249
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 | 86 | | 0.214096 |
| 2 2 | 1 2 | 116 | | 0.651013 |
| 3 3 | 1 2 | 136 | | 0.651000 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.018869 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.018865 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.023134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.199385
Printed all double excitations greater than 0.015669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3237 %
Double Excitation Contribution (+/-): 0.1988 % / 0.4775 %
||T1||/||T2|| : 12.1186
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 | 85 | | -0.232706 |
| 1 1 | 2 5 | 86 | | 0.886004 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.019417 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.016501 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.017503 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.017503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9167
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016448
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 74
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2211602457 6.0180764167
2 0.4789115432 13.0318460060
3 0.5506090687 14.9828349186
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.105730928290598
@@ 2 2 -459.847979630703378
@@ 2 3 -459.776282105227267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9856 %
Double Excitation Contribution : 4.0144 %
||T1||/||T2|| : 4.8898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.956256 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.045441 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.103080 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.042632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195945
Printed all double excitations greater than 0.040072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8772 %
Double Excitation Contribution : 4.1228 %
||T1||/||T2|| : 4.8224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.941420 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.094686 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.071273 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.051424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.195834
Printed all double excitations greater than 0.040609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8454 %
Double Excitation Contribution : 3.1546 %
||T1||/||T2|| : 5.5407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 74 | | 0.964336 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.036329 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.067804 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.048439 |
| 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | 0.036789 |
| 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | -0.036789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.196820
Printed all double excitations greater than 0.035522
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 74
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1995594046 5.4302876307
2 0.4605468254 12.5321166120
3 0.5337990122 14.5254100123
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.127331769375587
@@ 2 2 -459.866344348576604
@@ 2 3 -459.793092161737434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9810 %
Double Excitation Contribution (+/-): 0.2110 % / 0.8079 %
||T1||/||T2|| : 9.8559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.962067 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.025495 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.043005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7802 %
Double Excitation Contribution (+/-): 0.3670 % / 0.8528 %
||T1||/||T2|| : 8.9990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.924057 |
| 1 2 | 3 2 | 74 | | 0.271386 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.038901 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.043460 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.025411 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.024525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0075 %
Double Excitation Contribution (+/-): 0.2828 % / 0.7097 %
||T1||/||T2|| : 9.9876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.248913 |
| 1 2 | 3 2 | 74 | | 0.952483 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.021497 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.022557 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.025758 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.023641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.019925
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2211602457 6.0180764167
2 0.4789115432 13.0318460060
3 0.5506090687 14.9828349186
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.105730928290598
@@ 3 2 -459.847979630703378
@@ 3 3 -459.776282105227267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9856 %
Double Excitation Contribution : 4.0144 %
||T1||/||T2|| : 4.8898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.956256 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.103080 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.042632 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.045441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195945
Printed all double excitations greater than 0.040072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8772 %
Double Excitation Contribution : 4.1228 %
||T1||/||T2|| : 4.8224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.941420 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.051424 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.071273 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.094686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.195834
Printed all double excitations greater than 0.040609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8454 %
Double Excitation Contribution : 3.1546 %
||T1||/||T2|| : 5.5407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 82 | | 0.964336 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | -0.036789 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.036329 |
| 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | -0.036789 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.048439 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.067804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.196820
Printed all double excitations greater than 0.035522
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1995594046 5.4302876307
2 0.4605468254 12.5321166120
3 0.5337990122 14.5254100123
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.127331769375587
@@ 3 2 -459.866344348576604
@@ 3 3 -459.793092161737434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9810 %
Double Excitation Contribution (+/-): 0.2110 % / 0.8079 %
||T1||/||T2|| : 9.8559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.962067 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.043005 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.025495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7802 %
Double Excitation Contribution (+/-): 0.3670 % / 0.8528 %
||T1||/||T2|| : 8.9990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.924057 |
| 1 3 | 3 2 | 82 | | 0.271386 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.024525 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.025411 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.038901 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.043460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0075 %
Double Excitation Contribution (+/-): 0.2828 % / 0.7097 %
||T1||/||T2|| : 9.9876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.248913 |
| 1 3 | 3 2 | 82 | | 0.952483 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.021497 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.022557 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.023641 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.025758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.019925
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6009060054 16.3514841876
2 0.6026718748 16.3995359379
3 0.6497697449 17.6811341768
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.725985168532702
@@ 4 2 -459.724219299146966
@@ 4 3 -459.677121429042984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1635 %
Double Excitation Contribution : 2.8365 %
||T1||/||T2|| : 5.8527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.687046 |
| 3 2 | 1 2 | 31 | | 0.687031 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044357 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.037851 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044357 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.037852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197143
Printed all double excitations greater than 0.033684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2822 %
Double Excitation Contribution : 2.7178 %
||T1||/||T2|| : 5.9828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.681036 |
| 3 2 | 1 2 | 31 | | 0.681050 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.035560 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.035560 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.035559 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.035559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.197263
Printed all double excitations greater than 0.032971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3429 %
Double Excitation Contribution : 2.6571 %
||T1||/||T2|| : 6.0527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.678747 |
| 3 2 | 2 2 | 32 | | -0.678770 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009607 |
| 3 2 1 1 | 2 1 5 4 | 42 31 | 3042 | 0.007483 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009607 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.011078 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | 4131 | -0.007483 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.011077 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | 0.008925 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.011690 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.031345 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.013683 |
| 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | -0.006596 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.031345 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.006596 |
| 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | -0.013517 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.013516 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | -0.009874 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.031344 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.006596 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.013517 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | -0.008925 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | 0.009874 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.011689 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.031343 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.013682 |
| 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | -0.006596 |
| 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | -0.013516 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.021629 |
| 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | 0.008611 |
| 1 1 3 2 | 1 5 2 1 | 80 55 | 5480 | 0.006523 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | 0.021628 |
| 1 1 3 2 | 19 9 1 2 | 77 80 | 7977 | -0.006549 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.021627 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | 0.008611 |
| 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | -0.008611 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | 0.021628 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | 0.008611 |
| 1 1 3 2 | 1 13 2 2 | 80 84 | 8380 | 0.006523 |
| 1 1 3 2 | 14 14 1 2 | 72 85 | 8472 | 0.006549 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | 8776 | 0.006523 |
| 1 1 3 2 | 18 17 2 2 | 97 88 | 8797 | -0.006523 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.017310 |
| 4 1 1 1 | 1 14 1 4 | 1 77 | 14561 | -0.008166 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.017310 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | 0.009063 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.024826 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.014329 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | 0.010114 |
| 4 1 1 1 | 2 15 4 4 | 14 78 | 14634 | -0.007216 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.010942 |
| 4 1 1 1 | 4 17 4 4 | 16 80 | 14756 | -0.009653 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.007685 |
| 4 1 1 1 | 2 21 4 4 | 14 84 | 14994 | 0.007402 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.009550 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.007761 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.009750 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.015546 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.011310 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | -0.007627 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | -0.007761 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | -0.010713 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.011305 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.007166 |
| 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | -0.008587 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.010942 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | -0.006809 |
| 3 1 2 1 | 10 5 1 5 | 30 89 | 15310 | -0.007494 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.017310 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.007761 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | -0.007590 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.009750 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | 0.008496 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.007231 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.023439 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | 0.010114 |
| 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | -0.008035 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.010942 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.007026 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.028361 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.015162 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.010730 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.010942 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | 0.007591 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.009751 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | -0.008495 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.007230 |
| 3 2 2 2 | 1 10 1 2 | 21 125 | 17461 | 0.008166 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.017309 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | -0.009062 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.024823 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.009751 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.015545 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.011310 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | 0.007627 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | -0.007761 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.014328 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | -0.010114 |
| 4 3 1 3 | 2 1 4 1 | 14 126 | 17514 | 0.007215 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.010942 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.028360 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.015161 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.010730 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.010942 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.009550 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.023438 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | -0.010114 |
| 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | 0.008035 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.010942 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.007025 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | 0.010713 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.011304 |
| 3 3 2 3 | 4 7 2 1 | 34 132 | 17894 | -0.007402 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.007165 |
| 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | 0.008587 |
| 2 3 3 3 | 6 3 2 1 | 56 128 | 17676 | 0.009653 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.007684 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.010942 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | 0.006809 |
| 2 3 3 3 | 10 2 1 2 | 50 137 | 18210 | 0.007494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.197325
Printed all double excitations greater than 0.006520
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5802068063 15.7882303266
2 0.6046637961 16.4537388734
3 0.6225982709 16.9417607590
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.746684367683940
@@ 4 2 -459.722227377859099
@@ 4 3 -459.704292903012288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2360 %
Double Excitation Contribution (+/-): 0.2065 % / 0.5576 %
||T1||/||T2|| : 11.3967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.683832 |
| 3 2 | 1 2 | 31 | | 0.683831 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | -0.009630 |
| 3 2 1 1 | 1 2 5 4 | 41 32 | (-) 3141 | 0.003871 |
| 3 2 1 1 | 2 1 4 5 | 32 41 | (+) 4032 | -0.005440 |
| 3 2 1 1 | 2 1 4 5 | 32 41 | (-) 4032 | -0.003871 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (+) 4131 | 0.005441 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | 0.009630 |
| 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | 0.004564 |
| 1 2 3 1 | 15 1 1 4 | 73 31 | (-) 3073 | 0.005123 |
| 1 2 3 1 | 18 1 1 4 | 76 31 | (-) 3076 | -0.011031 |
| 1 2 3 1 | 19 1 1 4 | 77 31 | (-) 3077 | 0.006179 |
| 1 2 3 1 | 18 1 2 4 | 97 31 | (+) 3097 | -0.007843 |
| 1 2 3 1 | 18 1 2 4 | 97 31 | (-) 3097 | 0.014060 |
| 1 2 3 1 | 19 1 2 4 | 98 31 | (-) 3098 | -0.004298 |
| 1 2 3 1 | 18 1 2 5 | 97 41 | (-) 4097 | -0.003504 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.003578 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.006826 |
| 3 1 1 2 | 1 5 4 1 | 31 55 | (+) 5431 | -0.007843 |
| 3 1 1 2 | 1 5 4 1 | 31 55 | (-) 5431 | -0.014060 |
| 3 1 1 2 | 1 5 5 1 | 41 55 | (-) 5441 | 0.003504 |
| 3 1 1 2 | 1 6 4 1 | 31 56 | (-) 5531 | 0.004298 |
| 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | -0.004564 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.003578 |
| 3 1 1 2 | 1 10 4 2 | 31 81 | (-) 8031 | -0.005123 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.006825 |
| 3 1 1 2 | 1 13 4 2 | 31 84 | (-) 8331 | -0.011031 |
| 3 1 1 2 | 1 14 4 2 | 31 85 | (-) 8431 | -0.006179 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | -0.006524 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | 0.003704 |
| 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | -0.009869 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | 0.006524 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.003676 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | 0.004422 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | 0.003704 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | -0.006402 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | -0.012829 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | -0.009869 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | 0.005452 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.003677 |
| 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | 0.004263 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | 0.004263 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | 0.006630 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.003841 |
| 4 1 1 1 | 1 20 1 4 | 1 83 | (-) 14921 | 0.004889 |
| 3 1 2 1 | 4 11 2 4 | 34 74 | (-) 14414 | 0.007512 |
| 3 1 2 1 | 5 11 2 4 | 35 74 | (+) 14415 | 0.003976 |
| 3 1 2 1 | 6 11 2 4 | 36 74 | (+) 14416 | 0.006535 |
| 3 1 2 1 | 6 11 2 4 | 36 74 | (-) 14416 | -0.005767 |
| 3 1 2 1 | 7 11 2 4 | 37 74 | (+) 14417 | -0.004683 |
| 3 1 2 1 | 7 11 2 4 | 37 74 | (-) 14417 | 0.004202 |
| 3 1 2 1 | 8 11 2 4 | 38 74 | (+) 14418 | -0.006290 |
| 3 1 2 1 | 8 11 2 4 | 38 74 | (-) 14418 | -0.008133 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.016596 |
| 3 1 2 1 | 9 12 1 4 | 29 75 | (-) 14469 | -0.005436 |
| 3 1 2 1 | 1 12 2 4 | 31 75 | (-) 14471 | -0.003994 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.006208 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005275 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.004903 |
| 2 1 3 1 | 1 11 1 4 | 41 74 | (+) 14421 | 0.004863 |
| 2 1 3 1 | 1 11 1 4 | 41 74 | (-) 14421 | -0.003516 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (+) 14435 | -0.012059 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.015294 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (+) 14437 | -0.008023 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.008028 |
| 2 1 3 1 | 8 11 2 4 | 58 74 | (+) 14438 | -0.006492 |
| 2 1 3 1 | 8 11 2 4 | 58 74 | (-) 14438 | 0.008979 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.013417 |
| 2 1 3 1 | 9 12 1 4 | 49 75 | (+) 14489 | 0.008621 |
| 2 1 3 1 | 9 12 1 4 | 49 75 | (-) 14489 | -0.005209 |
| 2 1 3 1 | 1 12 2 4 | 51 75 | (-) 14491 | 0.004991 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | 0.005900 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | -0.008000 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.005067 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.005471 |
| 2 1 3 1 | 1 19 1 4 | 41 82 | (-) 14901 | 0.003781 |
| 4 2 1 2 | 1 8 1 2 | 1 123 | (+) 17321 | 0.004863 |
| 4 2 1 2 | 1 8 1 2 | 1 123 | (-) 17321 | -0.003516 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (+) 17335 | -0.012060 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.015295 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (+) 17337 | -0.008023 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.008028 |
| 4 2 1 2 | 2 8 5 2 | 18 123 | (+) 17338 | -0.006492 |
| 4 2 1 2 | 2 8 5 2 | 18 123 | (-) 17338 | 0.008979 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.016596 |
| 4 2 1 2 | 1 9 3 2 | 9 124 | (-) 17389 | -0.005436 |
| 4 2 1 2 | 3 9 3 2 | 11 124 | (-) 17391 | -0.003994 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | 0.006630 |
| 2 2 3 2 | 4 7 2 2 | 54 122 | (-) 17314 | 0.007512 |
| 2 2 3 2 | 5 7 2 2 | 55 122 | (+) 17315 | 0.003976 |
| 2 2 3 2 | 6 7 2 2 | 56 122 | (+) 17316 | 0.006535 |
| 2 2 3 2 | 6 7 2 2 | 56 122 | (-) 17316 | -0.005767 |
| 2 2 3 2 | 7 7 2 2 | 57 122 | (+) 17317 | -0.004683 |
| 2 2 3 2 | 7 7 2 2 | 57 122 | (-) 17317 | 0.004202 |
| 2 2 3 2 | 8 7 2 2 | 58 122 | (+) 17318 | 0.006291 |
| 2 2 3 2 | 8 7 2 2 | 58 122 | (-) 17318 | 0.008133 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.013417 |
| 2 2 3 2 | 9 8 1 2 | 49 123 | (-) 17369 | -0.005209 |
| 2 2 3 2 | 1 8 2 2 | 51 123 | (-) 17371 | 0.004990 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.006208 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005275 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | 0.005900 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | -0.008000 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.005067 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.005471 |
| 4 3 1 3 | 1 6 1 1 | 1 131 | (+) 17801 | -0.008621 |
| 4 3 1 3 | 1 6 1 1 | 1 131 | (-) 17801 | 0.004889 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.004903 |
| 3 3 2 3 | 1 6 1 1 | 21 131 | (-) 17821 | 0.003781 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.003841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.003496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1138 %
Double Excitation Contribution (+/-): 0.2144 % / 0.6718 %
||T1||/||T2|| : 10.5754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.689429 |
| 3 2 | 1 2 | 31 | | -0.689428 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.021338 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199112
Printed all double excitations greater than 0.018828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2899 %
Double Excitation Contribution (+/-): 0.1899 % / 0.5202 %
||T1||/||T2|| : 11.8246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.678042 |
| 3 2 | 2 2 | 32 | | 0.678059 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004675 |
| 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | 0.003809 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004675 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005484 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | -0.003808 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005483 |
| 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | -0.003975 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | (-) 3172 | 0.003969 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.003412 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | -0.008782 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | (-) 3177 | 0.003467 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.006050 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.014629 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.007652 |
| 1 2 3 1 | 1 2 2 5 | 80 42 | (-) 4180 | 0.003720 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.006192 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | (-) 4272 | 0.004918 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.006049 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.014628 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.006192 |
| 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | 0.003977 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | (-) 7932 | -0.003970 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.007650 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | (-) 7943 | -0.004918 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.003412 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | -0.008781 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | (-) 8432 | -0.003466 |
| 3 1 1 2 | 2 17 5 2 | 42 88 | (-) 8742 | -0.003719 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | -0.005227 |
| 1 1 3 2 | 5 5 2 1 | 84 55 | (-) 5484 | -0.004400 |
| 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004239 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.010949 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | 0.005226 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | -0.004402 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | -0.009896 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.010950 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | -0.004122 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | -0.004401 |
| 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004238 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | (+) 8776 | 0.003667 |
| 1 1 3 2 | 19 21 1 2 | 77 92 | (+) 9177 | 0.003839 |
| 1 1 3 2 | 18 21 2 2 | 97 92 | (-) 9197 | -0.004400 |
| 4 1 1 1 | 1 14 1 4 | 1 77 | (-) 14561 | -0.003927 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | -0.006681 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | -0.008586 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | (-) 14564 | 0.004460 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | -0.014920 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | 0.011424 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | 0.006816 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | 0.004446 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.004134 |
| 4 1 1 1 | 2 15 4 4 | 14 78 | (-) 14634 | -0.003491 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.005463 |
| 4 1 1 1 | 4 17 4 4 | 16 80 | (-) 14756 | -0.003502 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.003641 |
| 4 1 1 1 | 2 21 4 4 | 14 84 | (-) 14994 | 0.003751 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.003567 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.004480 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.007606 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | 0.007267 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.005808 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.005315 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | (-) 14586 | -0.003736 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | (-) 14592 | -0.003863 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | (-) 14776 | -0.005218 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.004368 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.003432 |
| 3 1 2 1 | 7 1 1 5 | 27 85 | (-) 15067 | -0.003564 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | (-) 15306 | -0.003395 |
| 3 1 2 1 | 10 5 1 5 | 30 89 | (-) 15310 | -0.003631 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | -0.003734 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | -0.004117 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.005928 |
| 2 1 3 1 | 8 12 1 4 | 48 75 | (+) 14488 | -0.003458 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | 0.004066 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.003506 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.011666 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | (-) 14612 | 0.003910 |
| 2 1 3 1 | 4 14 2 4 | 54 77 | (-) 14614 | -0.003437 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.003973 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | 0.008394 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | -0.013045 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.004731 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.006980 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | -0.004962 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | -0.003736 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.004481 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | 0.004066 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.003506 |
| 3 2 2 2 | 1 10 1 2 | 21 125 | (-) 17461 | -0.003927 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | 0.006680 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.008585 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | (-) 17464 | 0.004460 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | -0.014918 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | 0.011423 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | -0.004118 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.007606 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | 0.007267 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.005809 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.005315 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | (-) 17486 | -0.003736 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | (-) 17492 | 0.003863 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.005928 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | 0.006817 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | 0.004447 |
| 4 3 1 3 | 2 1 4 1 | 14 126 | (-) 17514 | -0.003491 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.005463 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | 0.008393 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | -0.013045 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.004731 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.006979 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | -0.004961 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.003567 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.011667 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | (-) 17532 | 0.003910 |
| 3 3 2 3 | 4 1 2 1 | 34 126 | (-) 17534 | -0.003437 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.003973 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | (+) 17656 | 0.003458 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | (-) 17656 | -0.005218 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.004134 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.004368 |
| 3 3 2 3 | 4 7 2 1 | 34 132 | (-) 17894 | 0.003751 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.003432 |
| 3 3 2 3 | 7 8 1 1 | 27 133 | (-) 17947 | -0.003564 |
| 2 3 3 3 | 6 3 2 1 | 56 128 | (-) 17676 | -0.003502 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.003641 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | (-) 18206 | -0.003395 |
| 2 3 3 3 | 10 2 1 2 | 50 137 | (-) 18210 | -0.003631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.003371
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -460.3268911739531291
Iter. 1: Coupled cluster CCSD energy : -460.3398419822317464
Iter. 2: Coupled cluster CCSD energy : -460.3452181406757973
Iter. 3: Coupled cluster CCSD energy : -460.3451191114563130
Iter. 4: Coupled cluster CCSD energy : -460.3451493047116401
Iter. 5: Coupled cluster CCSD energy : -460.3451580937392578
Iter. 6: Coupled cluster CCSD energy : -460.3451583357210097
Iter. 7: Coupled cluster CCSD energy : -460.3451583729851109
Iter. 8: Coupled cluster CCSD energy : -460.3451585282870724
Iter. 9: Coupled cluster CCSD energy : -460.3451584694814187
Iter. 10: Coupled cluster CCSD energy : -460.3451584571001831
Iter. 11: Coupled cluster CCSD energy : -460.3451584540192698
CCSD energy converged to within 0.10D-07 is -460.345158454019
Final 2-norm of the CC vector function: 2.62340685D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0770220102
Total RSTAR energy: -460.3268911740
Total CCSD energy: -460.3451584540
+--------------------------------------------+
! 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: 22660
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 0.3936071583 10.7105956109
2 0.5953614788 16.2006099431
3 0.6015844318 16.3699451092
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.951551295769264
@@ 1 2 -459.749796975231334
@@ 1 3 -459.743574022191865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2967 %
Double Excitation Contribution : 4.7033 %
||T1||/||T2|| : 4.5013
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 | 85 | | 0.945732 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.093041 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.049456 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.043608 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | 0.045190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.195240
Printed all double excitations greater than 0.043374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2316 %
Double Excitation Contribution : 3.7684 %
||T1||/||T2|| : 5.0533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.683637 |
| 3 3 | 1 2 | 136 | | -0.683637 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.049523 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.049523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196195
Printed all double excitations greater than 0.038825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8489 %
Double Excitation Contribution : 6.1511 %
||T1||/||T2|| : 3.9061
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 | 86 | | 0.851342 |
| 1 1 | 3 5 | 87 | | 0.240060 |
| 2 2 | 2 2 | 117 | | -0.245036 |
| 3 3 | 2 2 | 137 | | -0.245036 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.053406 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.115445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.193751
Printed all double excitations greater than 0.049603
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
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 0.2531467239 6.8884727666
2 0.5481916028 14.9170523250
3 0.5534756689 15.0608390772
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.092011730079037
@@ 1 2 -459.796966851199841
@@ 1 3 -459.791682785122418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2913 %
Double Excitation Contribution (+/-): 0.1431 % / 0.5656 %
||T1||/||T2|| : 11.8367
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 | 85 | | 0.939639 |
| 1 1 | 2 5 | 86 | | 0.266523 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.018455 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.021843 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.018606 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.018606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199290
Printed all double excitations greater than 0.016837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1594 %
Double Excitation Contribution (+/-): 0.2346 % / 0.6060 %
||T1||/||T2|| : 10.8610
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 | 86 | | 0.203326 |
| 2 2 | 1 2 | 116 | | 0.650315 |
| 3 3 | 1 2 | 136 | | 0.650313 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.024002 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.024002 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.025324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0389 %
Double Excitation Contribution (+/-): 0.1992 % / 0.7619 %
||T1||/||T2|| : 10.1513
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 | 85 | | -0.234124 |
| 1 1 | 2 5 | 86 | | 0.874107 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.025025 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.020149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9055
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019607
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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 0.2148835151 5.8472778896
2 0.4764064016 12.9636776352
3 0.5465410948 14.8721397163
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.130274938925936
@@ 2 2 -459.868752052375385
@@ 2 3 -459.798617359251296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8632 %
Double Excitation Contribution : 7.1368 %
||T1||/||T2|| : 3.6072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.937507 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.058813 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.159833 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.065196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.192731
Printed all double excitations greater than 0.053430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3493 %
Double Excitation Contribution : 5.6507 %
||T1||/||T2|| : 4.0862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.923841 |
| 1 2 | 3 2 | 74 | | 0.205963 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.113178 |
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | -0.050736 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.074206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.194267
Printed all double excitations greater than 0.047543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5566 %
Double Excitation Contribution : 4.4434 %
||T1||/||T2|| : 4.6374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 74 | | 0.951871 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.054032 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.079393 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.051167 |
| 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | 0.042549 |
| 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | -0.042549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.195506
Printed all double excitations greater than 0.042159
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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 0.1958830817 5.3302497958
2 0.4586636898 12.4808738868
3 0.5307721572 14.4430450980
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.149275372338707
@@ 2 2 -459.886494764200620
@@ 2 3 -459.814386296800933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3832 %
Double Excitation Contribution (+/-): 0.1683 % / 1.4485 %
||T1||/||T2|| : 7.8007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.956787 |
| 1 2 | 2 2 | 73 | | 0.206851 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.027627 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.068287 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.031630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5117 %
Double Excitation Contribution (+/-): 0.2986 % / 1.1897 %
||T1||/||T2|| : 8.1357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.911093 |
| 1 2 | 3 2 | 74 | | 0.299665 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.033180 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.055771 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.025319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6990 %
Double Excitation Contribution (+/-): 0.2378 % / 1.0633 %
||T1||/||T2|| : 8.7099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.274841 |
| 1 2 | 3 2 | 74 | | 0.941801 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.038106 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.029835 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.026082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198695
Printed all double excitations greater than 0.022813
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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 0.2148835151 5.8472778896
2 0.4764064016 12.9636776352
3 0.5465410948 14.8721397163
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.130274938925936
@@ 3 2 -459.868752052375385
@@ 3 3 -459.798617359251296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8632 %
Double Excitation Contribution : 7.1368 %
||T1||/||T2|| : 3.6072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.937507 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.058813 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.159833 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.065196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.192731
Printed all double excitations greater than 0.053430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3493 %
Double Excitation Contribution : 5.6507 %
||T1||/||T2|| : 4.0862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.923841 |
| 1 3 | 3 2 | 82 | | 0.205963 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.074206 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.113178 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | -0.050736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.194267
Printed all double excitations greater than 0.047543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5566 %
Double Excitation Contribution : 4.4434 %
||T1||/||T2|| : 4.6374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 82 | | 0.951871 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | -0.042549 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.054032 |
| 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | -0.042549 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.051167 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.079393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.195506
Printed all double excitations greater than 0.042159
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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 0.1958830817 5.3302497958
2 0.4586636898 12.4808738868
3 0.5307721572 14.4430450980
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.149275372338707
@@ 3 2 -459.886494764200620
@@ 3 3 -459.814386296800933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3832 %
Double Excitation Contribution (+/-): 0.1683 % / 1.4485 %
||T1||/||T2|| : 7.8007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.956787 |
| 1 3 | 2 2 | 81 | | 0.206851 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.068287 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.031630 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.027627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5117 %
Double Excitation Contribution (+/-): 0.2986 % / 1.1897 %
||T1||/||T2|| : 8.1357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.911093 |
| 1 3 | 3 2 | 82 | | 0.299665 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.025319 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.033180 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.055771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6990 %
Double Excitation Contribution (+/-): 0.2378 % / 1.0633 %
||T1||/||T2|| : 8.7099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.274841 |
| 1 3 | 3 2 | 82 | | 0.941801 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.038106 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.026082 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.029835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198695
Printed all double excitations greater than 0.022813
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
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 0.5953614989 16.2006104892
2 0.5966255649 16.2350074765
3 0.6422583139 17.4767377422
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.749796955162481
@@ 4 2 -459.748532889099067
@@ 4 3 -459.702900140097256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6368 %
Double Excitation Contribution : 4.3632 %
||T1||/||T2|| : 4.6818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.681521 |
| 3 2 | 1 2 | 31 | | 0.681521 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.055102 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.043639 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.055102 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.043639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.195588
Printed all double excitations greater than 0.041777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8246 %
Double Excitation Contribution : 4.1754 %
||T1||/||T2|| : 4.7906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.675320 |
| 3 2 | 1 2 | 31 | | 0.675320 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.040985 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.040985 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.040985 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.040985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.195780
Printed all double excitations greater than 0.040868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6027 %
Double Excitation Contribution : 4.3973 %
||T1||/||T2|| : 4.6627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.671340 |
| 3 2 | 2 2 | 32 | | -0.671356 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.010475 |
| 3 2 1 1 | 2 1 5 4 | 42 31 | 3042 | 0.008564 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.010475 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.010894 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | 4131 | -0.008564 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.010893 |
| 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.009118 |
| 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.009118 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | 0.012149 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.014171 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.039393 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.018566 |
| 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | -0.009431 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.039392 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009431 |
| 1 2 3 1 | 18 3 1 4 | 76 33 | 3276 | -0.008531 |
| 1 2 3 1 | 18 3 2 4 | 97 33 | 3297 | 0.008531 |
| 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | -0.016559 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.016559 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | -0.016057 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.039392 |
| 3 1 1 2 | 3 5 4 1 | 33 55 | 5433 | -0.008531 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009431 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.016559 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | -0.012148 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | 0.016057 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.014171 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.039392 |
| 3 1 1 2 | 3 13 4 2 | 33 84 | 8333 | -0.008531 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.018566 |
| 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | -0.009431 |
| 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | -0.016558 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.040279 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.012047 |
| 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | 0.014869 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.008688 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | 0.040278 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.040278 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.012047 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.012046 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | 0.014869 |
| 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | -0.014869 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | 0.040279 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.012047 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | 0.014869 |
| 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | -0.008688 |
| 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | -0.008688 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.008688 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.026822 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.026822 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | 0.014093 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.021891 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.013964 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | 0.009577 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.015668 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.010713 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.010650 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.012315 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.010636 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.015351 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.011238 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | -0.009466 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | -0.010650 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | -0.009058 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.010683 |
| 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | -0.009639 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.015668 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.026822 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.010650 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | -0.009673 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.012315 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | 0.013366 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.011071 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.030845 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | 0.009577 |
| 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | -0.009599 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.015668 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010305 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.031455 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.015860 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.011891 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.015668 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | 0.009673 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.012314 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.010636 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | -0.013366 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.011071 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.026822 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | -0.014092 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.021890 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.012314 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.015350 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.011238 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | 0.009465 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | -0.010650 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.013964 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | -0.009577 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.015668 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.031454 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.015860 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.011891 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.015668 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.010712 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.030844 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | -0.009577 |
| 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | 0.009599 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.015668 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010304 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | 0.009058 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.010683 |
| 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | 0.009639 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.015668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.195553
Printed all double excitations greater than 0.008388
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
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 0.5762778816 15.6813188483
2 0.5980125002 16.2727479043
3 0.6175933032 16.8055686575
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.768880572406033
@@ 4 2 -459.747145953856830
@@ 4 3 -459.727565150869054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9591 %
Double Excitation Contribution (+/-): 0.1902 % / 0.8507 %
||T1||/||T2|| : 9.7503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.682512 |
| 3 2 | 1 2 | 31 | | 0.682512 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | -0.011245 |
| 3 2 1 1 | 3 1 5 4 | 43 31 | (-) 3043 | -0.004364 |
| 3 2 1 1 | 1 2 5 4 | 41 32 | (-) 3141 | 0.005872 |
| 3 2 1 1 | 2 1 4 5 | 32 41 | (+) 4032 | -0.005328 |
| 3 2 1 1 | 2 1 4 5 | 32 41 | (-) 4032 | -0.005872 |
| 3 2 1 1 | 3 1 5 5 | 43 41 | (-) 4043 | 0.004384 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (+) 4131 | 0.005328 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | 0.011245 |
| 3 2 1 1 | 1 3 4 5 | 31 43 | (-) 4231 | 0.004364 |
| 3 2 1 1 | 1 3 5 5 | 41 43 | (-) 4241 | -0.004384 |
| 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | 0.005917 |
| 1 2 3 1 | 15 1 1 4 | 73 31 | (-) 3073 | 0.006797 |
| 1 2 3 1 | 18 1 1 4 | 76 31 | (-) 3076 | -0.012143 |
| 1 2 3 1 | 19 1 1 4 | 77 31 | (-) 3077 | 0.007518 |
| 1 2 3 1 | 18 1 2 4 | 97 31 | (+) 3097 | -0.007393 |
| 1 2 3 1 | 18 1 2 4 | 97 31 | (-) 3097 | 0.017090 |
| 1 2 3 1 | 19 1 2 4 | 98 31 | (-) 3098 | -0.005747 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.004662 |
| 1 2 3 1 | 14 1 1 5 | 72 41 | (-) 4072 | 0.005038 |
| 1 2 3 1 | 18 1 2 5 | 97 41 | (-) 4097 | -0.004521 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.005097 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.008357 |
| 3 1 1 2 | 1 5 4 1 | 31 55 | (+) 5431 | -0.007393 |
| 3 1 1 2 | 1 5 4 1 | 31 55 | (-) 5431 | -0.017090 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.004662 |
| 3 1 1 2 | 1 5 5 1 | 41 55 | (-) 5441 | 0.004521 |
| 3 1 1 2 | 1 6 4 1 | 31 56 | (-) 5531 | 0.005747 |
| 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | -0.005917 |
| 3 1 1 2 | 1 9 5 2 | 41 80 | (-) 7941 | -0.005038 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.005097 |
| 3 1 1 2 | 1 10 4 2 | 31 81 | (-) 8031 | -0.006797 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.008357 |
| 3 1 1 2 | 1 13 4 2 | 31 84 | (-) 8331 | -0.012143 |
| 3 1 1 2 | 1 14 4 2 | 31 85 | (-) 8431 | -0.007518 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | -0.006929 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | 0.006256 |
| 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | -0.013539 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | 0.006929 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.005016 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | 0.004685 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | 0.006256 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | -0.006879 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | -0.012838 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | -0.013539 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | 0.005903 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.005016 |
| 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | 0.006022 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | 0.006022 |
| 4 1 1 1 | 3 12 2 4 | 7 75 | (-) 14447 | -0.004162 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | 0.009975 |
| 4 1 1 1 | 1 20 1 4 | 1 83 | (-) 14921 | 0.004397 |
| 3 1 2 1 | 4 11 2 4 | 34 74 | (-) 14414 | 0.009972 |
| 3 1 2 1 | 6 11 2 4 | 36 74 | (+) 14416 | 0.005997 |
| 3 1 2 1 | 6 11 2 4 | 36 74 | (-) 14416 | -0.006345 |
| 3 1 2 1 | 7 11 2 4 | 37 74 | (+) 14417 | -0.004082 |
| 3 1 2 1 | 7 11 2 4 | 37 74 | (-) 14417 | 0.005108 |
| 3 1 2 1 | 8 11 2 4 | 38 74 | (+) 14418 | -0.005399 |
| 3 1 2 1 | 8 11 2 4 | 38 74 | (-) 14418 | -0.012150 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.019246 |
| 3 1 2 1 | 9 12 1 4 | 29 75 | (-) 14469 | -0.006156 |
| 3 1 2 1 | 1 12 2 4 | 31 75 | (-) 14471 | -0.005512 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.006506 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.004937 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.005312 |
| 2 1 3 1 | 1 11 1 4 | 41 74 | (+) 14421 | 0.004526 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (+) 14435 | -0.011730 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.019912 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (+) 14437 | -0.008165 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.008917 |
| 2 1 3 1 | 8 11 2 4 | 58 74 | (+) 14438 | -0.006314 |
| 2 1 3 1 | 8 11 2 4 | 58 74 | (-) 14438 | 0.011190 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.014841 |
| 2 1 3 1 | 9 12 1 4 | 49 75 | (+) 14489 | 0.007484 |
| 2 1 3 1 | 9 12 1 4 | 49 75 | (-) 14489 | -0.005236 |
| 2 1 3 1 | 1 12 2 4 | 51 75 | (-) 14491 | 0.006829 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | 0.004494 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | 0.005147 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | -0.008610 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.004480 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.005711 |
| 4 2 1 2 | 1 8 1 2 | 1 123 | (+) 17321 | 0.004526 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (+) 17335 | -0.011730 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.019912 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (+) 17337 | -0.008165 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.008917 |
| 4 2 1 2 | 2 8 5 2 | 18 123 | (+) 17338 | -0.006314 |
| 4 2 1 2 | 2 8 5 2 | 18 123 | (-) 17338 | 0.011190 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.019246 |
| 4 2 1 2 | 1 9 3 2 | 9 124 | (-) 17389 | -0.006156 |
| 4 2 1 2 | 3 9 3 2 | 11 124 | (-) 17391 | -0.005512 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | 0.004494 |
| 3 2 2 2 | 7 8 1 2 | 27 123 | (-) 17347 | 0.004162 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | 0.009975 |
| 2 2 3 2 | 4 7 2 2 | 54 122 | (-) 17314 | 0.009972 |
| 2 2 3 2 | 6 7 2 2 | 56 122 | (+) 17316 | 0.005997 |
| 2 2 3 2 | 6 7 2 2 | 56 122 | (-) 17316 | -0.006345 |
| 2 2 3 2 | 7 7 2 2 | 57 122 | (+) 17317 | -0.004082 |
| 2 2 3 2 | 7 7 2 2 | 57 122 | (-) 17317 | 0.005108 |
| 2 2 3 2 | 8 7 2 2 | 58 122 | (+) 17318 | 0.005399 |
| 2 2 3 2 | 8 7 2 2 | 58 122 | (-) 17318 | 0.012150 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.014841 |
| 2 2 3 2 | 9 8 1 2 | 49 123 | (-) 17369 | -0.005236 |
| 2 2 3 2 | 1 8 2 2 | 51 123 | (-) 17371 | 0.006829 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.006506 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.004937 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | 0.005147 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | -0.008610 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.004480 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.005711 |
| 4 3 1 3 | 1 6 1 1 | 1 131 | (+) 17801 | -0.007484 |
| 4 3 1 3 | 1 6 1 1 | 1 131 | (-) 17801 | 0.004397 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.005312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198956
Printed all double excitations greater than 0.004081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6819 %
Double Excitation Contribution (+/-): 0.1986 % / 1.1195 %
||T1||/||T2|| : 8.6525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.688962 |
| 3 2 | 1 2 | 31 | | -0.688962 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.026320 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.026320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198678
Printed all double excitations greater than 0.022962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9253 %
Double Excitation Contribution (+/-): 0.1559 % / 0.9188 %
||T1||/||T2|| : 9.5941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.676629 |
| 3 2 | 2 2 | 32 | | 0.676629 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.022406 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.022406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020734
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -460.3451584540192698
Iter. 1: Coupled cluster CC3 energy : -460.3540084834181130
Iter. 2: Coupled cluster CC3 energy : -460.3543953869995562
Iter. 3: Coupled cluster CC3 energy : -460.3546027620948280
Iter. 4: Coupled cluster CC3 energy : -460.3546172394379141
Iter. 5: Coupled cluster CC3 energy : -460.3546119875518912
Iter. 6: Coupled cluster CC3 energy : -460.3546118142784280
Iter. 7: Coupled cluster CC3 energy : -460.3546118763993604
Iter. 8: Coupled cluster CC3 energy : -460.3546117444367383
Iter. 9: Coupled cluster CC3 energy : -460.3546117407006477
CC3 energy converged to within 0.10D-07 is -460.354611740701
Final 2-norm of the CC vector function: 5.60783389D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0770220102
Total RSTAR energy: -460.3451584540
Total CC3 energy: -460.3546117407
+--------------------------------------------+
! 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: 22660
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= 0.601584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3897492635 10.6056169536
2 0.5921692369 16.1137446214
3 0.5923711512 16.1192389906
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.964862477237943
@@ 1 2 -459.762442503843602
@@ 1 3 -459.762240589487703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3510 %
Double Excitation Contribution : 5.6490 %
||T1||/||T2|| : 4.0869
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 | 85 | | 0.942107 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.109686 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.053470 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.049329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.194269
Printed all double excitations greater than 0.047535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.1013 %
Double Excitation Contribution : 34.8987 %
||T1||/||T2|| : 1.3658
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 | 64 | | -0.416476 |
| 1 1 | 2 5 | 86 | | 0.570788 |
| 2 2 | 2 2 | 117 | | -0.217393 |
| 3 3 | 2 2 | 137 | | -0.217393 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.201993 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.214188 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.244686 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.244686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8945
Printed all single excitations greater than 0.161371
Printed all double excitations greater than 0.118150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7547 %
Double Excitation Contribution : 9.2453 %
||T1||/||T2|| : 3.1331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.667795 |
| 3 3 | 1 2 | 136 | | -0.667795 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.130515 |
| 1 1 2 2 | 2 1 2 2 | 73 72 | 13285 | 0.064843 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.130515 |
| 1 1 3 3 | 2 1 2 2 | 81 80 | 18955 | -0.064843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.190531
Printed all double excitations greater than 0.060812
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= 0.592371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389768 10.606118
2 0.592312 16.117626
3 0.592418 16.120509
Converged root to diff. -0.000047 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.762193925277188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3524 %
Double Excitation Contribution : 5.6476 %
||T1||/||T2|| : 4.0874
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 | 85 | | 0.942115 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.109662 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.053471 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.049324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.194270
Printed all double excitations greater than 0.047529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.5061 %
Double Excitation Contribution : 34.4939 %
||T1||/||T2|| : 1.3781
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 | 64 | | -0.414129 |
| 1 1 | 2 5 | 86 | | 0.575454 |
| 2 2 | 2 2 | 117 | | -0.218375 |
| 3 3 | 2 2 | 137 | | -0.218375 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.200782 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.213871 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.242565 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.242565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8954
Printed all single excitations greater than 0.161872
Printed all double excitations greater than 0.117463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0432 %
Double Excitation Contribution : 8.9568 %
||T1||/||T2|| : 3.1882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.668751 |
| 3 3 | 1 2 | 136 | | -0.668751 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.126423 |
| 1 1 2 2 | 2 1 2 2 | 73 72 | 13285 | 0.063292 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.126423 |
| 1 1 3 3 | 2 1 2 2 | 81 80 | 18955 | -0.063292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.190833
Printed all double excitations greater than 0.059856
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= 0.592312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389768 10.606121
2 0.592312 16.117643
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.762299245139843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3524 %
Double Excitation Contribution : 5.6476 %
||T1||/||T2|| : 4.0874
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 | 85 | | 0.942115 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.109662 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.053471 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.049324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.194270
Printed all double excitations greater than 0.047529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.5061 %
Double Excitation Contribution : 34.4939 %
||T1||/||T2|| : 1.3781
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 | 64 | | -0.414129 |
| 1 1 | 2 5 | 86 | | 0.575454 |
| 2 2 | 2 2 | 117 | | -0.218375 |
| 3 3 | 2 2 | 137 | | -0.218375 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.200782 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.213871 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.242565 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.242565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8954
Printed all single excitations greater than 0.161872
Printed all double excitations greater than 0.117463
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.389768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390257 10.619447
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390257 10.619424
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.964355074952437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4303 %
Double Excitation Contribution : 5.5697 %
||T1||/||T2|| : 4.1176
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 | 85 | | 0.942456 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.108309 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.053178 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.048969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.194351
Printed all double excitations greater than 0.047200
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
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= 0.553476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2536568876 6.9023550271
2 0.5473044544 14.8929117879
3 0.5523195668 15.0293799385
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.100954853060102
@@ 1 2 -459.807307286323976
@@ 1 3 -459.802292173914338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1860 %
Double Excitation Contribution (+/-): 0.1644 % / 0.6496 %
||T1||/||T2|| : 11.0384
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 | 85 | | 0.939676 |
| 1 1 | 2 5 | 86 | | 0.265399 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020849 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.023952 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.020280 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.020280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9791 %
Double Excitation Contribution (+/-): 0.2779 % / 0.7430 %
||T1||/||T2|| : 9.8464
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 | 86 | | 0.235146 |
| 2 2 | 1 2 | 116 | | 0.643515 |
| 3 3 | 1 2 | 136 | | 0.643514 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.029106 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.029106 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.027955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.198976
Printed all double excitations greater than 0.020208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8480 %
Double Excitation Contribution (+/-): 0.2455 % / 0.9065 %
||T1||/||T2|| : 9.2630
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 | 85 | | -0.228749 |
| 1 1 | 2 5 | 86 | | 0.862657 |
| 2 2 | 1 2 | 116 | | -0.203893 |
| 3 3 | 1 2 | 136 | | -0.203885 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.028306 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.021559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021467
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= 0.552320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253657 6.902356
2 0.547304 14.892903
3 0.552320 15.029387
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.802291930001218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1860 %
Double Excitation Contribution (+/-): 0.1644 % / 0.6496 %
||T1||/||T2|| : 11.0384
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 | 85 | | 0.939677 |
| 1 1 | 2 5 | 86 | | 0.265398 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020849 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.023952 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.020280 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.020280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9791 %
Double Excitation Contribution (+/-): 0.2779 % / 0.7430 %
||T1||/||T2|| : 9.8464
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 | 86 | | 0.235135 |
| 2 2 | 1 2 | 116 | | 0.643518 |
| 3 3 | 1 2 | 136 | | 0.643516 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.029106 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.029106 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.027955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.198976
Printed all double excitations greater than 0.020208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8480 %
Double Excitation Contribution (+/-): 0.2455 % / 0.9065 %
||T1||/||T2|| : 9.2630
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 | 85 | | -0.228752 |
| 1 1 | 2 5 | 86 | | 0.862664 |
| 2 2 | 1 2 | 116 | | -0.203871 |
| 3 3 | 1 2 | 136 | | -0.203863 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.028306 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.021559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021467
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= 0.547304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253657 6.902362
2 0.547303 14.892865
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.807308997566963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1860 %
Double Excitation Contribution (+/-): 0.1644 % / 0.6496 %
||T1||/||T2|| : 11.0384
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 | 85 | | 0.939676 |
| 1 1 | 2 5 | 86 | | 0.265399 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020849 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.023952 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.020280 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.020280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9791 %
Double Excitation Contribution (+/-): 0.2779 % / 0.7430 %
||T1||/||T2|| : 9.8464
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 | 86 | | 0.235136 |
| 2 2 | 1 2 | 116 | | 0.643518 |
| 3 3 | 1 2 | 136 | | 0.643516 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.029106 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.029106 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.027955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.198976
Printed all double excitations greater than 0.020208
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253879 6.908404
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253879 6.908404
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.100732562290716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1966 %
Double Excitation Contribution (+/-): 0.1622 % / 0.6412 %
||T1||/||T2|| : 11.1116
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 | 85 | | 0.939691 |
| 1 1 | 2 5 | 86 | | 0.265472 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020565 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.023740 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.020133 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.020133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199195
Printed all double excitations greater than 0.017927
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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= 0.546541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2092694027 5.6945101200
2 0.4732404313 12.8775272009
3 0.5438957666 14.8001566749
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.145342338008561
@@ 2 2 -459.881371309358940
@@ 2 3 -459.810715974109598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9013 %
Double Excitation Contribution : 9.0987 %
||T1||/||T2|| : 3.1608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.926425 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.063936 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.192814 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.074993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.190684
Printed all double excitations greater than 0.060328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7178 %
Double Excitation Contribution : 7.2822 %
||T1||/||T2|| : 3.5682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.915701 |
| 1 2 | 3 2 | 74 | | 0.200610 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.142379 |
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | -0.059506 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.084974 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.054631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.192580
Printed all double excitations greater than 0.053971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3065 %
Double Excitation Contribution : 5.6935 %
||T1||/||T2|| : 4.0699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 74 | | 0.945823 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.090120 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.087112 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.058172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.194223
Printed all double excitations greater than 0.047722
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= 0.543896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209276 5.694687
2 0.473240 12.877506
3 0.543897 14.800203
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.810714285561630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9013 %
Double Excitation Contribution : 9.0987 %
||T1||/||T2|| : 3.1608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.926427 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.063936 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.192813 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.074993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.190684
Printed all double excitations greater than 0.060328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7177 %
Double Excitation Contribution : 7.2823 %
||T1||/||T2|| : 3.5682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.915706 |
| 1 2 | 3 2 | 74 | | 0.200601 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.142380 |
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | -0.059507 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.084974 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.054631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.192580
Printed all double excitations greater than 0.053971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3065 %
Double Excitation Contribution : 5.6935 %
||T1||/||T2|| : 4.0699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 74 | | 0.945828 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.090120 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.087112 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.058172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.194223
Printed all double excitations greater than 0.047722
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= 0.473240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209476 5.700122
2 0.473322 12.879760
Converged root to diff. -0.000083 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.881289269339447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9669 %
Double Excitation Contribution : 9.0331 %
||T1||/||T2|| : 3.1734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.926814 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.063814 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.191710 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.074717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.190753
Printed all double excitations greater than 0.060110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7761 %
Double Excitation Contribution : 7.2239 %
||T1||/||T2|| : 3.5837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.916047 |
| 1 2 | 3 2 | 74 | | 0.200638 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.141287 |
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | -0.059259 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.084573 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.054314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.192641
Printed all double excitations greater than 0.053754
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210161 5.718783
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210160 5.718744
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.144451748956101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1687 %
Double Excitation Contribution : 8.8313 %
||T1||/||T2|| : 3.2130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.928002 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.063411 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.188299 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.073856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.190965
Printed all double excitations greater than 0.059435
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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= 0.530772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1921256444 5.2280047264
2 0.4564275161 12.4200245058
3 0.5279608807 14.3665463715
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.162486096297584
@@ 2 2 -459.898184224557212
@@ 2 3 -459.826650860038342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9506 %
Double Excitation Contribution (+/-): 0.2023 % / 1.8471 %
||T1||/||T2|| : 6.9134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.953912 |
| 1 2 | 2 2 | 73 | | 0.209502 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.031316 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.083035 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.036338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197940
Printed all double excitations greater than 0.028631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0027 %
Double Excitation Contribution (+/-): 0.4358 % / 1.5616 %
||T1||/||T2|| : 7.0048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.909572 |
| 1 2 | 3 2 | 74 | | 0.295787 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.044343 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.070549 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.028972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.197993
Printed all double excitations greater than 0.028265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9591 %
Double Excitation Contribution (+/-): 0.2941 % / 1.7468 %
||T1||/||T2|| : 6.9281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.278122 |
| 1 2 | 3 2 | 74 | | 0.936339 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.079534 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.033089 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.029540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197949
Printed all double excitations greater than 0.028572
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= 0.527961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192125 5.227998
2 0.456421 12.419859
3 0.527959 14.366494
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.826652778702851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9506 %
Double Excitation Contribution (+/-): 0.2023 % / 1.8471 %
||T1||/||T2|| : 6.9134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.953914 |
| 1 2 | 2 2 | 73 | | 0.209491 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.031316 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.083035 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.036338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197940
Printed all double excitations greater than 0.028631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0027 %
Double Excitation Contribution (+/-): 0.4358 % / 1.5616 %
||T1||/||T2|| : 7.0048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.909586 |
| 1 2 | 3 2 | 74 | | 0.295753 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.044344 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.070550 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.028972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.197993
Printed all double excitations greater than 0.028265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9591 %
Double Excitation Contribution (+/-): 0.2941 % / 1.7467 %
||T1||/||T2|| : 6.9281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.278075 |
| 1 2 | 3 2 | 74 | | 0.936354 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.079534 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.033090 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.029540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197949
Printed all double excitations greater than 0.028572
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= 0.456421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192282 5.232272
2 0.456485 12.421600
Converged root to diff. -0.000064 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.898126316310254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9659 %
Double Excitation Contribution (+/-): 0.2011 % / 1.8331 %
||T1||/||T2|| : 6.9398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.954034 |
| 1 2 | 2 2 | 73 | | 0.209333 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.031158 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.082509 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.036211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197955
Printed all double excitations greater than 0.028525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0220 %
Double Excitation Contribution (+/-): 0.4298 % / 1.5482 %
||T1||/||T2|| : 7.0396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.909749 |
| 1 2 | 3 2 | 74 | | 0.295682 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.043872 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.070012 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.028831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.198012
Printed all double excitations greater than 0.028128
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192803 5.246448
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192803 5.246446
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.161808375966530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0121 %
Double Excitation Contribution (+/-): 0.1975 % / 1.7904 %
||T1||/||T2|| : 7.0216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.954395 |
| 1 2 | 2 2 | 73 | | 0.208859 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.030707 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.080910 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.035787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198002
Printed all double excitations greater than 0.028199
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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= 0.546541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2092694027 5.6945101200
2 0.4732404313 12.8775272009
3 0.5438957666 14.8001566749
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.145342338008561
@@ 3 2 -459.881371309358940
@@ 3 3 -459.810715974109655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9013 %
Double Excitation Contribution : 9.0987 %
||T1||/||T2|| : 3.1608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.926425 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.063936 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.192814 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.074993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.190684
Printed all double excitations greater than 0.060328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7178 %
Double Excitation Contribution : 7.2822 %
||T1||/||T2|| : 3.5682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.915701 |
| 1 3 | 3 2 | 82 | | 0.200610 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.054631 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.084974 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.142379 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | -0.059506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.192580
Printed all double excitations greater than 0.053971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3065 %
Double Excitation Contribution : 5.6935 %
||T1||/||T2|| : 4.0699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 82 | | 0.945823 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.090120 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.058172 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.087112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.194223
Printed all double excitations greater than 0.047722
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= 0.543896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209276 5.694687
2 0.473240 12.877506
3 0.543897 14.800203
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.810714285561630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9013 %
Double Excitation Contribution : 9.0987 %
||T1||/||T2|| : 3.1608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.926427 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.063936 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.192813 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.074993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.190684
Printed all double excitations greater than 0.060328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7177 %
Double Excitation Contribution : 7.2823 %
||T1||/||T2|| : 3.5682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.915706 |
| 1 3 | 3 2 | 82 | | 0.200601 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.054631 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.084974 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.142380 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | -0.059507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.192580
Printed all double excitations greater than 0.053971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3065 %
Double Excitation Contribution : 5.6935 %
||T1||/||T2|| : 4.0699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 82 | | 0.945828 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.090120 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.058172 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.087112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.194223
Printed all double excitations greater than 0.047722
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= 0.473240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209476 5.700122
2 0.473322 12.879760
Converged root to diff. -0.000083 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.881289269339447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9669 %
Double Excitation Contribution : 9.0331 %
||T1||/||T2|| : 3.1734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.926814 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.063814 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.191710 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.074717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.190753
Printed all double excitations greater than 0.060110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7761 %
Double Excitation Contribution : 7.2239 %
||T1||/||T2|| : 3.5837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.916047 |
| 1 3 | 3 2 | 82 | | 0.200638 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.054314 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.084573 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.141287 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | -0.059259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.192641
Printed all double excitations greater than 0.053754
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210161 5.718783
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210160 5.718744
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.144451748956101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1687 %
Double Excitation Contribution : 8.8313 %
||T1||/||T2|| : 3.2130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.928002 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.063411 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.188299 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.073856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.190965
Printed all double excitations greater than 0.059435
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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= 0.530772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1921256444 5.2280047264
2 0.4564275161 12.4200245058
3 0.5279608807 14.3665463715
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.162486096297584
@@ 3 2 -459.898184224557212
@@ 3 3 -459.826650860038342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9506 %
Double Excitation Contribution (+/-): 0.2023 % / 1.8471 %
||T1||/||T2|| : 6.9134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.953912 |
| 1 3 | 2 2 | 81 | | 0.209502 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.083035 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.036338 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.031316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197940
Printed all double excitations greater than 0.028631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0027 %
Double Excitation Contribution (+/-): 0.4358 % / 1.5616 %
||T1||/||T2|| : 7.0048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.909572 |
| 1 3 | 3 2 | 82 | | 0.295787 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.028972 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.044343 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.070549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.197993
Printed all double excitations greater than 0.028265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9591 %
Double Excitation Contribution (+/-): 0.2941 % / 1.7468 %
||T1||/||T2|| : 6.9281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.278122 |
| 1 3 | 3 2 | 82 | | 0.936339 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.079534 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.029540 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.033089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197949
Printed all double excitations greater than 0.028572
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= 0.527961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192125 5.227998
2 0.456421 12.419859
3 0.527959 14.366494
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.826652778702794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9506 %
Double Excitation Contribution (+/-): 0.2023 % / 1.8471 %
||T1||/||T2|| : 6.9134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.953914 |
| 1 3 | 2 2 | 81 | | 0.209491 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.083035 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.036338 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.031316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197940
Printed all double excitations greater than 0.028631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0027 %
Double Excitation Contribution (+/-): 0.4358 % / 1.5616 %
||T1||/||T2|| : 7.0048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.909586 |
| 1 3 | 3 2 | 82 | | 0.295753 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.028972 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.044344 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.070550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.197993
Printed all double excitations greater than 0.028265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9591 %
Double Excitation Contribution (+/-): 0.2941 % / 1.7467 %
||T1||/||T2|| : 6.9281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.278075 |
| 1 3 | 3 2 | 82 | | 0.936354 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.079534 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.029540 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.033090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197949
Printed all double excitations greater than 0.028572
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= 0.456421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192282 5.232272
2 0.456485 12.421600
Converged root to diff. -0.000064 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.898126316310254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9659 %
Double Excitation Contribution (+/-): 0.2011 % / 1.8331 %
||T1||/||T2|| : 6.9398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.954034 |
| 1 3 | 2 2 | 81 | | 0.209333 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.082509 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.036211 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.031158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197955
Printed all double excitations greater than 0.028525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0220 %
Double Excitation Contribution (+/-): 0.4298 % / 1.5482 %
||T1||/||T2|| : 7.0396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.909749 |
| 1 3 | 3 2 | 82 | | 0.295682 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.028831 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.043872 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.070012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.198012
Printed all double excitations greater than 0.028128
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192803 5.246448
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192803 5.246446
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.161808375966530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0121 %
Double Excitation Contribution (+/-): 0.1975 % / 1.7904 %
||T1||/||T2|| : 7.0216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.954395 |
| 1 3 | 2 2 | 81 | | 0.208859 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.080910 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.035787 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.030707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198002
Printed all double excitations greater than 0.028199
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
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= 0.642258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5921258357 16.1125636156
2 0.5947452601 16.1838417785
3 0.6040963376 16.4382975414
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.762485905010919
@@ 4 2 -459.759866480643382
@@ 4 3 -459.750515403133875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5512 %
Double Excitation Contribution : 15.4488 %
||T1||/||T2|| : 2.3394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.645103 |
| 3 2 | 1 2 | 31 | | 0.645103 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.296637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.183904
Printed all double excitations greater than 0.078610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9870 %
Double Excitation Contribution : 5.0130 %
||T1||/||T2|| : 4.3529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.672989 |
| 3 2 | 1 2 | 31 | | 0.672989 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.046005 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.047489 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.046005 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | 0.047489 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.046005 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.046005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.194923
Printed all double excitations greater than 0.044780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5147 %
Double Excitation Contribution : 84.4853 %
||T1||/||T2|| : 0.4285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.228372 |
| 2 3 | 2 2 | 52 | | 0.158238 |
| 3 2 | 1 2 | 31 | | 0.228372 |
| 3 2 | 2 2 | 32 | | 0.158238 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.836674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9243
Printed all single excitations greater than 0.078777
Printed all double excitations greater than 0.183832
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= 0.604096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592357 16.118865
2 0.594780 16.184782
3 0.605829 16.485439
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= 0.605829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592349 16.118630
2 0.594779 16.184759
3 0.605751 16.483316
Converged root to diff. 0.000078 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.748860993842698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9339 %
Double Excitation Contribution : 13.0661 %
||T1||/||T2|| : 2.5794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.653643 |
| 3 2 | 1 2 | 31 | | 0.653643 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.259548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.186477
Printed all double excitations greater than 0.072294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0000 %
Double Excitation Contribution : 5.0000 %
||T1||/||T2|| : 4.3589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.673035 |
| 3 2 | 1 2 | 31 | | 0.673035 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.045915 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.047351 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.045915 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | 0.047351 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.045915 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.045915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.194936
Printed all double excitations greater than 0.044721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2190 %
Double Excitation Contribution : 86.7810 %
||T1||/||T2|| : 0.3903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.200069 |
| 2 3 | 2 2 | 52 | | 0.160302 |
| 3 2 | 1 2 | 31 | | 0.200069 |
| 3 2 | 2 2 | 32 | | 0.160302 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.847773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9220
Printed all single excitations greater than 0.072716
Printed all double excitations greater than 0.186313
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= 0.594779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592406 16.120185
2 0.594789 16.185029
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.759822849563648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4956 %
Double Excitation Contribution : 12.5044 %
||T1||/||T2|| : 2.6452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.655619 |
| 3 2 | 1 2 | 31 | | 0.655619 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.250044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.187078
Printed all double excitations greater than 0.070723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0024 %
Double Excitation Contribution : 4.9976 %
||T1||/||T2|| : 4.3600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.673044 |
| 3 2 | 1 2 | 31 | | 0.673044 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.045904 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.047323 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.045904 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | 0.047323 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.045904 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.045904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.194938
Printed all double excitations greater than 0.044711
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.592406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592416 16.120457
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.762195812105062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4956 %
Double Excitation Contribution : 12.5044 %
||T1||/||T2|| : 2.6452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.655619 |
| 3 2 | 1 2 | 31 | | 0.655619 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.250044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.187078
Printed all double excitations greater than 0.070723
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
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= 0.617593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5527642133 15.0414793861
2 0.5748300726 15.6419219601
3 0.5970351106 16.2461517824
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.801847527382279
@@ 4 2 -459.779781668130738
@@ 4 3 -459.757576630061635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2508 %
Double Excitation Contribution (+/-): 0.3403 % / 94.4088 %
||T1||/||T2|| : 0.2354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.137153 |
| 2 3 | 2 2 | 52 | | 0.082445 |
| 3 2 | 1 2 | 31 | | 0.137153 |
| 3 2 | 2 2 | 32 | | -0.082445 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.887870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9163
Printed all single excitations greater than 0.045829
Printed all double excitations greater than 0.194678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7374 %
Double Excitation Contribution (+/-): 0.2322 % / 1.0304 %
||T1||/||T2|| : 8.8431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.683303 |
| 3 2 | 1 2 | 31 | | 0.683303 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.024247 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.024247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022473
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3159 %
Double Excitation Contribution (+/-): 0.2683 % / 1.4158 %
||T1||/||T2|| : 7.6406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.685351 |
| 3 2 | 1 2 | 31 | | -0.685351 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.037082 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028159 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198309
Printed all double excitations greater than 0.025955
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= 0.597035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553832 15.070544
2 0.574846 15.642343
3 0.597066 16.246988
Converged root to diff. -0.000031 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.757545897051330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4860 %
Double Excitation Contribution (+/-): 0.3408 % / 94.1732 %
||T1||/||T2|| : 0.2409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.141140 |
| 2 3 | 2 2 | 52 | | 0.082786 |
| 3 2 | 1 2 | 31 | | 0.141140 |
| 3 2 | 2 2 | 32 | | -0.082786 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.886332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9160
Printed all single excitations greater than 0.046844
Printed all double excitations greater than 0.194437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7389 %
Double Excitation Contribution (+/-): 0.2319 % / 1.0292 %
||T1||/||T2|| : 8.8486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.683308 |
| 3 2 | 1 2 | 31 | | 0.683308 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.024225 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.024225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3110 %
Double Excitation Contribution (+/-): 0.2679 % / 1.4210 %
||T1||/||T2|| : 7.6294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.685297 |
| 3 2 | 1 2 | 31 | | -0.685297 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.037917 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028134 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198304
Printed all double excitations greater than 0.025992
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= 0.574846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554961 15.101268
2 0.574867 15.642922
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.779744914006926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7625 %
Double Excitation Contribution (+/-): 0.3411 % / 93.8964 %
||T1||/||T2|| : 0.2473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.145574 |
| 2 3 | 2 2 | 52 | | 0.083379 |
| 3 2 | 1 2 | 31 | | 0.145574 |
| 3 2 | 2 2 | 32 | | -0.083379 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.884591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9159
Printed all single excitations greater than 0.048010
Printed all double excitations greater than 0.194152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7411 %
Double Excitation Contribution (+/-): 0.2314 % / 1.0275 %
||T1||/||T2|| : 8.8563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.683314 |
| 3 2 | 1 2 | 31 | | 0.683314 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.024184 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.024184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.198737
Printed all double excitations greater than 0.022440
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.554961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555948 15.128116
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.555948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555900 15.126821
Converged root to diff. 0.000048 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.798711263865414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0100 %
Double Excitation Contribution (+/-): 0.3412 % / 93.6488 %
||T1||/||T2|| : 0.2529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.149529 |
| 2 3 | 2 2 | 52 | | 0.083736 |
| 3 2 | 1 2 | 31 | | 0.149529 |
| 3 2 | 2 2 | 32 | | -0.083736 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.883062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9157
Printed all single excitations greater than 0.049031
Printed all double excitations greater than 0.193897
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0770220102
Total MP2 energy: -460.3257309896
Total CC2 energy: -460.3268911740
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3958977 | 10.77292 | 86889.505 | 97.09 |
| ^1A1 | 2 | 0.6009061 | 16.35149 | 131883.648 | 97.57 |
| ^1A1 | 3 | 0.6071993 | 16.52273 | 133264.849 | 96.83 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2544187 | 6.92309 | 55838.452 | 99.49 |
| ^3A1 | 2 | 0.5508428 | 14.98919 | 120896.014 | 99.39 |
| ^3A1 | 3 | 0.5554166 | 15.11365 | 121899.852 | 99.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2211602 | 6.01808 | 48539.063 | 95.99 |
| ^1B1 | 2 | 0.4789115 | 13.03185 | 105108.933 | 95.88 |
| ^1B1 | 3 | 0.5506091 | 14.98283 | 120844.721 | 96.85 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1995594 | 5.43029 | 43798.226 | 98.98 |
| ^3B1 | 2 | 0.4605468 | 12.53212 | 101078.344 | 98.78 |
| ^3B1 | 3 | 0.5337990 | 14.52541 | 117155.340 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2211602 | 6.01808 | 48539.063 | 95.99 |
| ^1B2 | 2 | 0.4789115 | 13.03185 | 105108.933 | 95.88 |
| ^1B2 | 3 | 0.5506091 | 14.98283 | 120844.721 | 96.85 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1995594 | 5.43029 | 43798.226 | 98.98 |
| ^3B2 | 2 | 0.4605468 | 12.53212 | 101078.344 | 98.78 |
| ^3B2 | 3 | 0.5337990 | 14.52541 | 117155.340 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6009060 | 16.35148 | 131883.623 | 97.16 |
| ^1A2 | 2 | 0.6026719 | 16.39954 | 132271.186 | 97.28 |
| ^1A2 | 3 | 0.6497697 | 17.68113 | 142607.974 | 97.34 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5802068 | 15.78823 | 127340.674 | 99.24 |
| ^3A2 | 2 | 0.6046638 | 16.45374 | 132708.363 | 99.11 |
| ^3A2 | 3 | 0.6225983 | 16.94176 | 136644.525 | 99.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9309934534
2 ^1A1 -459.7259850545
3 ^1A1 -459.7196918375
1 ^3A1 -460.0724724627
2 ^3A1 -459.7760483980
3 ^3A1 -459.7714745763
1 ^1B1 -460.1057309283
2 ^1B1 -459.8479796307
3 ^1B1 -459.7762821052
1 ^3B1 -460.1273317694
2 ^3B1 -459.8663443486
3 ^3B1 -459.7930921617
1 ^1B2 -460.1057309283
2 ^1B2 -459.8479796307
3 ^1B2 -459.7762821052
1 ^3B2 -460.1273317694
2 ^3B2 -459.8663443486
3 ^3B2 -459.7930921617
1 ^1A2 -459.7259851685
2 ^1A2 -459.7242192991
3 ^1A2 -459.6771214290
1 ^3A2 -459.7466843677
2 ^3A2 -459.7222273779
3 ^3A2 -459.7042929030
Total SCF energy: -460.0770220102
Total RSTAR energy: -460.3268911740
Total CCSD energy: -460.3451584540
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3936072 | 10.71060 | 86386.785 | 95.30 |
| ^1A1 | 2 | 0.5953615 | 16.20061 | 130666.740 | 96.23 |
| ^1A1 | 3 | 0.6015844 | 16.36995 | 132032.520 | 93.85 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2531467 | 6.88847 | 55559.283 | 99.29 |
| ^3A1 | 2 | 0.5481916 | 14.91705 | 120314.149 | 99.16 |
| ^3A1 | 3 | 0.5534757 | 15.06084 | 121473.867 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2148835 | 5.84728 | 47161.480 | 92.86 |
| ^1B1 | 2 | 0.4764064 | 12.96368 | 104559.118 | 94.35 |
| ^1B1 | 3 | 0.5465411 | 14.87214 | 119951.904 | 95.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1958831 | 5.33025 | 42991.367 | 98.38 |
| ^3B1 | 2 | 0.4586637 | 12.48087 | 100665.043 | 98.51 |
| ^3B1 | 3 | 0.5307722 | 14.44305 | 116491.022 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2148835 | 5.84728 | 47161.480 | 92.86 |
| ^1B2 | 2 | 0.4764064 | 12.96368 | 104559.118 | 94.35 |
| ^1B2 | 3 | 0.5465411 | 14.87214 | 119951.904 | 95.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1958831 | 5.33025 | 42991.367 | 98.38 |
| ^3B2 | 2 | 0.4586637 | 12.48087 | 100665.043 | 98.51 |
| ^3B2 | 3 | 0.5307722 | 14.44305 | 116491.022 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5953615 | 16.20061 | 130666.744 | 95.64 |
| ^1A2 | 2 | 0.5966256 | 16.23501 | 130944.175 | 95.82 |
| ^1A2 | 3 | 0.6422583 | 17.47674 | 140959.405 | 95.60 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5762779 | 15.68132 | 126478.374 | 98.96 |
| ^3A2 | 2 | 0.5980125 | 16.27275 | 131248.572 | 98.68 |
| ^3A2 | 3 | 0.6175933 | 16.80557 | 135546.061 | 98.93 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9515512958
2 ^1A1 -459.7497969752
3 ^1A1 -459.7435740222
1 ^3A1 -460.0920117301
2 ^3A1 -459.7969668512
3 ^3A1 -459.7916827851
1 ^1B1 -460.1302749389
2 ^1B1 -459.8687520524
3 ^1B1 -459.7986173593
1 ^3B1 -460.1492753723
2 ^3B1 -459.8864947642
3 ^3B1 -459.8143862968
1 ^1B2 -460.1302749389
2 ^1B2 -459.8687520524
3 ^1B2 -459.7986173593
1 ^3B2 -460.1492753723
2 ^3B2 -459.8864947642
3 ^3B2 -459.8143862968
1 ^1A2 -459.7497969552
2 ^1A2 -459.7485328891
3 ^1A2 -459.7029001401
1 ^3A2 -459.7688805724
2 ^3A2 -459.7471459539
3 ^3A2 -459.7275651509
Total SCF energy: -460.0770220102
Total RSTAR energy: -460.3451584540
Total CC3 energy: -460.3546117407
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3902567 | 10.61942 | 85651.437 | 94.43 |
| ^1A1 | 2 | 0.5923125 | 16.11764 | 129997.565 | 65.51 |
| ^1A1 | 3 | 0.5924178 | 16.12051 | 130020.680 | 91.04 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2538792 | 6.90840 | 55720.039 | 99.20 |
| ^3A1 | 2 | 0.5473027 | 14.89287 | 120119.067 | 98.98 |
| ^3A1 | 3 | 0.5523198 | 15.02939 | 121220.186 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2101600 | 5.71874 | 46124.786 | 91.17 |
| ^1B1 | 2 | 0.4733225 | 12.87976 | 103882.274 | 92.78 |
| ^1B1 | 3 | 0.5438975 | 14.80020 | 119371.692 | 94.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1928034 | 5.24645 | 42315.447 | 98.01 |
| ^3B1 | 2 | 0.4564854 | 12.42160 | 100186.969 | 98.02 |
| ^3B1 | 3 | 0.5279590 | 14.36649 | 115873.597 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2101600 | 5.71874 | 46124.786 | 91.17 |
| ^1B2 | 2 | 0.4733225 | 12.87976 | 103882.274 | 92.78 |
| ^1B2 | 3 | 0.5438975 | 14.80020 | 119371.692 | 94.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1928034 | 5.24645 | 42315.447 | 98.01 |
| ^3B2 | 2 | 0.4564854 | 12.42160 | 100186.969 | 98.02 |
| ^3B2 | 3 | 0.5279590 | 14.36649 | 115873.597 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5924159 | 16.12046 | 130020.266 | 87.50 |
| ^1A2 | 2 | 0.5947889 | 16.18503 | 130541.071 | 95.00 |
| ^1A2 | 3 | 0.6057507 | 16.48332 | 132946.921 | 13.22 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5559005 | 15.12682 | 122006.051 | 6.01 |
| ^3A2 | 2 | 0.5748668 | 15.64292 | 126168.684 | 98.74 |
| ^3A2 | 3 | 0.5970658 | 16.24699 | 131040.805 | 98.31 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9643550750
2 ^1A1 -459.7622992451
3 ^1A1 -459.7621939253
1 ^3A1 -460.1007325623
2 ^3A1 -459.8073089976
3 ^3A1 -459.8022919300
1 ^1B1 -460.1444517490
2 ^1B1 -459.8812892693
3 ^1B1 -459.8107142856
1 ^3B1 -460.1618083760
2 ^3B1 -459.8981263163
3 ^3B1 -459.8266527787
1 ^1B2 -460.1444517490
2 ^1B2 -459.8812892693
3 ^1B2 -459.8107142856
1 ^3B2 -460.1618083760
2 ^3B2 -459.8981263163
3 ^3B2 -459.8266527787
1 ^1A2 -459.7621958121
2 ^1A2 -459.7598228496
3 ^1A2 -459.7488609938
1 ^3A2 -459.7987112639
2 ^3A2 -459.7797449140
3 ^3A2 -459.7575458971
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 6711.316 1713.245
Date and time (Linux) : Thu Jan 16 10:19:42 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 51 minutes 52 seconds
Total wall time used in DALTON: 28 minutes 33 seconds
Date and time (Linux) : Thu Jan 16 10:19:42 2020
Host name : nazare094.cluster
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