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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 09:06:46 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 1.500
*******************************************************************
*********** 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 0.04201993 Isotope 1
1 : 0.00000000 0.00000000 -1.45798007 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 -1.4579800698
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0420199302
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 : 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.617206 0.000000 1.000000 0.000000
IC 0.617206 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 818817.20 MHz ( 27.312802 cm-1)
@ Nuclear repulsion energy : 11.333333333333 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 -0.74364126 -1.89014742 -6.30485312
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 0.25 seconds
Total CPU time used in HERMIT: 0.30 seconds
Total wall time used in HERMIT: 0.11 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
-104.884945 -10.710979 -8.075972 -2.624037 -0.657279
-0.249995 -0.222224 -0.038557 -0.012161
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 09:06:46 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 -459.425938480 2.29D+00 -4.59D+02 5 2 2 0
Virial theorem: -V/T = 2.000249
@ MULPOP H 0.35; Cl -0.35;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.693220171 4.90D-01 -2.67D-01 5 2 2 0
Virial theorem: -V/T = 1.994006
@ MULPOP H 0.16; Cl -0.16;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.707701579 1.20D-01 -1.45D-02 5 2 2 0
Virial theorem: -V/T = 1.995596
@ MULPOP H 0.14; Cl -0.14;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -459.709108279 2.37D-02 -1.41D-03 5 2 2 0
Virial theorem: -V/T = 1.995335
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 5 -459.709183424 2.98D-03 -7.51D-05 5 2 2 0
Virial theorem: -V/T = 1.995335
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 6 -459.709184776 5.34D-04 -1.35D-06 5 2 2 0
Virial theorem: -V/T = 1.995337
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 7 -459.709184821 1.16D-04 -4.50D-08 5 2 2 0
Virial theorem: -V/T = 1.995337
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 8 -459.709184823 1.40D-05 -2.20D-09 5 2 2 0
Virial theorem: -V/T = 1.995337
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 9 -459.709184823 2.68D-06 -2.07D-11 5 2 2 0
Virial theorem: -V/T = 1.995337
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 10 -459.709184823 3.25D-07 -2.27D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -459.709184823401 3.25D-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 -104.80569961 -10.56659687 -8.04187094 -1.26752066 -0.70631067
0.15493799 0.32181734 0.42056906 0.64826704 0.67304400
1.04232430 1.48517460 1.53898861 1.95779412 2.21758468
2.35879868 2.58830869 3.22449367 3.84414546 4.02958452
4.28913955 4.70655951 5.39585928 8.42950574 8.82165887
2 B1 -8.02440867 -0.49034135 0.42440888 0.59155370 1.22074074
1.72353876 2.14402812 2.39661194 2.78130225 4.06578348
4.38544140 5.54071737
3 B2 -8.02440867 -0.49034135 0.42440888 0.59155370 1.22074074
1.72353876 2.14402812 2.39661194 2.78130225 4.06578348
4.38544140 5.54071737
4 A2 0.64826704 2.21758468 2.35879868 4.02958452
E(LUMO) : 0.15493799 au (symmetry 1)
- E(HOMO) : -0.49034135 au (symmetry 2)
------------------------------------------
gap : 0.64527934 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.115 0.028
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.709184823401
@ Nuclear repulsion: 11.333333333333
@ Electronic energy: -471.042518156735
@ Final gradient norm: 0.000000325328
Date and time (Linux) : Thu Jan 16 09:06:46 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 -0.0001 0.0103 0.0307 -0.9221 -0.7427 0.1336 -0.1753
2 H :s -0.0002 -0.0045 -0.0106 0.3948 0.1831 0.4480 -2.3305
3 H :s 0.0000 -0.0025 -0.0107 0.3434 0.2764 3.4053 -1.0766
4 H :pz -0.0000 0.0019 0.0055 -0.0382 -0.0225 -0.0128 -0.0288
5 H :pz -0.0001 0.0009 0.0035 0.0046 0.0066 0.3416 -0.2463
6 H :dxx -0.0000 -0.0004 -0.0007 0.0033 0.0062 0.0219 0.0525
7 H :dyy -0.0000 -0.0004 -0.0007 0.0033 0.0062 0.0219 0.0525
8 H :dzz -0.0000 0.0007 0.0020 -0.0084 -0.0028 0.0305 0.0458
9 Cl :s -1.0000 -0.0009 -0.0003 0.0018 0.0003 0.0047 0.0191
10 Cl :s 0.0003 0.9947 -0.0103 0.0242 0.0064 0.0004 0.1313
11 Cl :s 0.0010 -0.0061 0.0035 -0.8428 0.4176 -0.2912 0.3808
12 Cl :s 0.0000 0.0054 -0.0034 0.0041 0.0036 0.3284 0.0388
13 Cl :s -0.0003 -0.0066 -0.0027 0.1180 0.2047 -4.3824 2.2025
14 Cl :pz -0.0001 -0.0098 -1.0054 -0.0385 -0.0636 -0.0190 0.0795
15 Cl :pz -0.0004 -0.0058 -0.0253 0.2647 0.6906 0.0543 0.4199
16 Cl :pz 0.0001 0.0025 0.0128 -0.0035 0.0481 0.1194 -0.2134
17 Cl :pz 0.0001 0.0030 0.0123 -0.0794 -0.0839 1.2031 -2.2498
18 Cl :dxx -0.0001 0.0002 -0.0012 0.0105 0.0195 0.0514 0.0497
19 Cl :dyy -0.0001 0.0002 -0.0012 0.0105 0.0195 0.0514 0.0497
20 Cl :dzz -0.0001 0.0006 -0.0016 -0.0203 -0.0294 0.0407 -0.0697
21 Cl :dxx -0.0000 0.0020 -0.0005 -0.0007 0.0099 0.3409 0.0031
22 Cl :dyy -0.0000 0.0020 -0.0005 -0.0007 0.0099 0.3409 0.0031
23 Cl :dzz 0.0000 0.0021 -0.0004 -0.0254 -0.0297 0.1961 0.0734
24 Cl :fxxz 0.0000 0.0005 0.0024 -0.0041 -0.0014 0.0296 -0.0556
25 Cl :fyyz 0.0000 0.0005 0.0024 -0.0041 -0.0014 0.0296 -0.0556
26 Cl :fzzz 0.0000 0.0003 0.0021 0.0013 0.0070 0.0368 -0.0630
Orbital 8 9 10 11 12 13 14
1 H :s -0.0071 -0.0000 0.4539 -1.1894 1.0985 -3.1402 2.4145
2 H :s -1.7292 -0.0000 2.0749 5.1788 1.8441 4.8661 -0.8146
3 H :s -2.0228 0.0000 3.8809 0.4263 -2.3029 1.2014 1.4872
4 H :pz 0.0177 0.0000 0.0194 -0.0420 0.0106 0.1921 -0.1341
5 H :pz -0.3399 -0.0000 1.1745 -0.8273 0.4631 1.7040 0.9594
6 H :dxx 0.0192 0.0051 0.0385 -0.0616 0.0705 -0.2651 0.1614
7 H :dyy 0.0192 -0.0051 0.0385 -0.0616 0.0705 -0.2651 0.1614
8 H :dzz 0.0211 -0.0000 0.0430 -0.2305 0.0874 -0.1063 0.1316
9 Cl :s -0.0030 0.0000 -0.0136 -0.0347 0.0687 -0.0681 -0.0921
10 Cl :s 0.0768 0.0000 -0.1565 -0.2610 0.8168 -0.4022 -0.7827
11 Cl :s 0.0017 0.0000 -0.0251 -0.6510 2.7920 -0.6379 -2.1968
12 Cl :s -1.3815 -0.0000 1.2144 0.4667 -3.3934 -0.9757 1.3633
13 Cl :s 8.4215 -0.0000 -10.4786 -2.4343 9.5419 0.7543 -6.6358
14 Cl :pz -1.0130 -0.0000 -0.1661 0.9152 0.4183 -1.8656 -2.6427
15 Cl :pz -3.8823 -0.0000 -1.0301 3.3743 1.8119 -5.9338 -8.2660
16 Cl :pz 1.3429 0.0000 0.4881 -1.3665 -0.2319 3.2739 4.3166
17 Cl :pz 0.9188 0.0000 3.0084 0.1445 -1.1756 2.8471 4.6893
18 Cl :dxx -0.1949 -0.0829 0.2203 0.0953 -0.5910 -0.0353 0.0627
19 Cl :dyy -0.1949 0.0829 0.2203 0.0953 -0.5910 -0.0353 0.0627
20 Cl :dzz -0.2787 -0.0000 0.1035 -0.0035 -0.4694 -0.4049 0.5087
21 Cl :dxx -1.0313 -0.4478 1.2314 0.4674 -2.3497 -0.6035 1.3817
22 Cl :dyy -1.0313 0.4478 1.2314 0.4674 -2.3497 -0.6035 1.3817
23 Cl :dzz -1.0052 0.0000 0.4511 -0.8397 -2.9695 0.1535 0.7080
24 Cl :fxxz 0.1171 0.0091 0.1093 -0.1067 0.0778 0.3248 0.6223
25 Cl :fyyz 0.1171 -0.0091 0.1093 -0.1067 0.0778 0.3248 0.6223
26 Cl :fzzz 0.1127 0.0000 0.1424 -0.0224 0.0646 0.4341 0.5335
Orbital 15
6 H :dxx 0.0468
7 H :dyy -0.0468
18 Cl :dxx 0.6040
19 Cl :dyy -0.6040
21 Cl :dxx -0.4418
22 Cl :dyy 0.4418
24 Cl :fxxz -0.0344
25 Cl :fyyz 0.0344
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0004 -0.0170 -0.0200 0.0103 0.0174 0.0164 0.1574
2 H :px -0.0001 -0.0324 -0.1663 -0.4396 2.8696 -0.2587 -0.1180
3 H :dxz -0.0003 -0.0058 -0.0384 -0.0228 0.2491 0.0548 -0.0669
4 Cl :px -1.0061 0.0155 -1.2147 0.3330 -0.9259 3.9937 0.3024
5 Cl :px -0.0219 -0.9298 -4.7886 1.2561 -3.3517 12.6630 0.9424
6 Cl :px 0.0084 -0.0160 1.7278 -0.4357 1.0018 -6.1530 -0.4448
7 Cl :px 0.0102 -0.0297 3.3176 -0.5209 0.7512 -5.5263 -0.3811
8 Cl :dxz 0.0008 0.0120 0.0044 0.1715 0.1913 0.0864 -1.1632
9 Cl :dxz -0.0005 0.0080 -0.0323 0.6038 1.8147 -0.2237 0.8332
10 Cl :fxxx 0.0018 -0.0006 0.1931 -0.0408 0.0635 -0.7097 -0.0879
11 Cl :fxyy 0.0018 -0.0006 0.1931 -0.0408 0.0635 -0.7097 -0.0879
12 Cl :fxzz 0.0017 -0.0038 0.2138 -0.0316 -0.1125 -0.7825 0.0735
Orbital 8 9 10 11 12
1 H :px -0.0000 -0.1378 0.7153 -0.6325 1.7583
2 H :px -0.0000 -2.2467 -1.2388 0.5765 1.7632
3 H :dxz -0.0000 -0.4121 -1.0309 0.2143 1.8779
4 Cl :px 0.0000 1.1572 -0.9121 -2.9790 -0.4084
5 Cl :px 0.0000 3.8032 -3.9404 -12.1189 -1.9413
6 Cl :px -0.0000 -1.4088 1.5329 3.7418 -0.5102
7 Cl :px -0.0000 -1.1411 1.7974 4.7890 0.5299
8 Cl :dxz -0.0000 0.1329 -0.2238 -0.1637 1.5845
9 Cl :dxz -0.0000 -1.5686 -0.3923 0.2063 0.9834
10 Cl :fxxx -0.2041 -0.2908 0.4594 0.9820 0.1415
11 Cl :fxyy 0.6124 -0.2908 0.4594 0.9820 0.1415
12 Cl :fxzz -0.0000 0.8359 0.3103 1.1266 -0.8596
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0004 -0.0170 -0.0200 0.0103 0.0174 0.0164 0.1574
2 H :py -0.0001 -0.0324 -0.1663 -0.4396 2.8696 -0.2587 -0.1180
3 H :dyz -0.0003 -0.0058 -0.0384 -0.0228 0.2491 0.0548 -0.0669
4 Cl :py -1.0061 0.0155 -1.2147 0.3330 -0.9259 3.9937 0.3024
5 Cl :py -0.0219 -0.9298 -4.7886 1.2561 -3.3517 12.6630 0.9424
6 Cl :py 0.0084 -0.0160 1.7278 -0.4357 1.0018 -6.1530 -0.4448
7 Cl :py 0.0102 -0.0297 3.3176 -0.5209 0.7512 -5.5263 -0.3811
8 Cl :dyz 0.0008 0.0120 0.0044 0.1715 0.1913 0.0864 -1.1632
9 Cl :dyz -0.0005 0.0080 -0.0323 0.6038 1.8147 -0.2237 0.8332
10 Cl :fxxy 0.0018 -0.0006 0.1931 -0.0408 0.0635 -0.7097 -0.0879
11 Cl :fyyy 0.0018 -0.0006 0.1931 -0.0408 0.0635 -0.7097 -0.0879
12 Cl :fyzz 0.0017 -0.0038 0.2138 -0.0316 -0.1125 -0.7825 0.0735
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.1378 0.7153 -0.6325 1.7583
2 H :py 0.0000 -2.2467 -1.2388 0.5765 1.7632
3 H :dyz 0.0000 -0.4121 -1.0309 0.2143 1.8779
4 Cl :py 0.0000 1.1572 -0.9121 -2.9790 -0.4084
5 Cl :py 0.0000 3.8032 -3.9404 -12.1189 -1.9413
6 Cl :py -0.0000 -1.4088 1.5329 3.7418 -0.5102
7 Cl :py -0.0000 -1.1411 1.7974 4.7890 0.5299
8 Cl :dyz 0.0000 0.1329 -0.2238 -0.1637 1.5845
9 Cl :dyz 0.0000 -1.5686 -0.3923 0.2063 0.9834
10 Cl :fxxy 0.6124 -0.2908 0.4594 0.9820 0.1415
11 Cl :fyyy -0.2041 -0.2908 0.4594 0.9820 0.1415
12 Cl :fyzz -0.0000 0.8359 0.3103 1.1266 -0.8596
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy -0.0103 -0.0937 -0.0878 1.3097
2 Cl :dxy 0.1658 -1.2079 0.1708 -0.2982
3 Cl :dxy 0.8956 0.8837 -0.0775 -0.2373
4 Cl :fxyz -0.0182 0.0688 0.9422 0.7863
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 09:06:46 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 : -459.9562659020933211
Iter. 1: Coupled cluster CC2 energy : -459.9562536874755665
Iter. 2: Coupled cluster CC2 energy : -459.9570161934799444
Iter. 3: Coupled cluster CC2 energy : -459.9570380136384529
Iter. 4: Coupled cluster CC2 energy : -459.9570154704892389
Iter. 5: Coupled cluster CC2 energy : -459.9570173962006265
Iter. 6: Coupled cluster CC2 energy : -459.9570176215234483
Iter. 7: Coupled cluster CC2 energy : -459.9570175764038140
Iter. 8: Coupled cluster CC2 energy : -459.9570175710708213
CC2 energy converged to within 0.10D-07 is -459.957017571071
Final 2-norm of the CC vector function: 3.94094877D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.7091848234
Total MP2 energy: -459.9562659021
Total CC2 energy: -459.9570175711
+--------------------------------------------+
! 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.116
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5830512578 15.8656317905
2 0.6175545564 16.8045143056
3 0.6624230111 18.0254470635
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.373966313256801
@@ 1 2 -459.339463014642831
@@ 1 3 -459.294594560008989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1380 %
Double Excitation Contribution : 3.8620 %
||T1||/||T2|| : 4.9893
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 | | 0.969489 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.066160 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.060542 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.046703 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.060542 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.046703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196100
Printed all double excitations greater than 0.039304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9977 %
Double Excitation Contribution : 2.0023 %
||T1||/||T2|| : 6.9959
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 | | 0.695899 |
| 3 3 | 1 2 | 136 | | -0.695899 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.042090 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.042090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197988
Printed all double excitations greater than 0.028300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2541 %
Double Excitation Contribution : 2.7459 %
||T1||/||T2|| : 5.9513
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 | | -0.694457 |
| 2 2 | 1 2 | 116 | | 0.429573 |
| 2 2 | 2 2 | 117 | | 0.225453 |
| 3 3 | 1 2 | 136 | | 0.429573 |
| 3 3 | 2 2 | 137 | | 0.225453 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.034387 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | 0.040683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197235
Printed all double excitations greater than 0.033142
--------------------------
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.116
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5583823540 15.1943567712
2 0.5819977675 15.8369648608
3 0.5965695255 16.2334825674
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.398635217052913
@@ 1 2 -459.375019803569671
@@ 1 3 -459.360448045532848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3700 %
Double Excitation Contribution (+/-): 0.1980 % / 0.4321 %
||T1||/||T2|| : 12.5588
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 | | 0.615653 |
| 1 1 | 2 5 | 86 | | -0.203665 |
| 2 2 | 1 2 | 116 | | -0.504817 |
| 3 3 | 1 2 | 136 | | -0.504817 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.017216 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.018060 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.018060 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.017882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.199369
Printed all double excitations greater than 0.015875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0301 %
Double Excitation Contribution (+/-): 0.2593 % / 0.7106 %
||T1||/||T2|| : 10.1048
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 | | 0.738935 |
| 2 2 | 1 2 | 116 | | 0.382923 |
| 2 2 | 2 2 | 117 | | 0.236214 |
| 3 3 | 1 2 | 136 | | 0.382923 |
| 3 3 | 2 2 | 137 | | 0.236214 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.021089 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.023703 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.023703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199028
Printed all double excitations greater than 0.019696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4744 %
Double Excitation Contribution (+/-): 0.1558 % / 0.3697 %
||T1||/||T2|| : 13.7578
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 | | -0.345017 |
| 1 1 | 3 5 | 87 | | -0.263320 |
| 2 2 | 1 2 | 116 | | 0.284797 |
| 2 2 | 2 2 | 117 | | -0.548376 |
| 3 3 | 1 2 | 136 | | 0.284797 |
| 3 3 | 2 2 | 137 | | -0.548376 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.003797 |
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.003823 |
| 1 1 1 1 | 3 2 5 4 | 87 65 | (-) 3806 | -0.003187 |
| 1 1 1 1 | 5 2 5 4 | 89 65 | (-) 3981 | -0.003506 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | 0.005526 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | -0.004150 |
| 2 1 2 1 | 1 1 2 4 | 116 64 | (+) 6734 | 0.003532 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.004376 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | -0.006074 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.008825 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | -0.004196 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.005229 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (+) 6853 | 0.004187 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (-) 6854 | -0.006043 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | 0.004017 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.009234 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.005929 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.005578 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.004359 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (+) 6757 | -0.004673 |
| 2 1 2 1 | 2 3 2 5 | 117 87 | (+) 6873 | 0.004370 |
| 2 1 2 1 | 2 3 2 5 | 117 87 | (-) 6873 | 0.004223 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | -0.004200 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | 0.004171 |
| 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | -0.003829 |
| 2 1 2 1 | 7 3 2 5 | 122 87 | (-) 7468 | 0.003094 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | 0.003236 |
| 2 1 2 1 | 3 5 2 5 | 118 89 | (+) 6992 | -0.003528 |
| 2 1 2 1 | 3 5 2 5 | 118 89 | (-) 6992 | 0.004101 |
| 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | -0.005362 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | 0.004467 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (-) 6878 | 0.003005 |
| 2 1 2 1 | 2 12 2 5 | 117 96 | (+) 6882 | 0.003793 |
| 3 1 3 1 | 1 1 2 4 | 136 64 | (+) 9244 | 0.003532 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.004376 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | -0.006074 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.008825 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | -0.004196 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.005229 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (+) 9383 | -0.004187 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (-) 9384 | -0.006043 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | 0.004017 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.009234 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.005929 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.005578 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.004359 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (+) 9267 | -0.004673 |
| 3 1 3 1 | 2 3 2 5 | 137 87 | (+) 9403 | 0.004370 |
| 3 1 3 1 | 2 3 2 5 | 137 87 | (-) 9403 | 0.004223 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | -0.004200 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | 0.004171 |
| 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | -0.003829 |
| 3 1 3 1 | 7 3 2 5 | 142 87 | (-) 10098 | 0.003094 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | -0.003236 |
| 3 1 3 1 | 3 5 2 5 | 138 89 | (+) 9542 | -0.003528 |
| 3 1 3 1 | 3 5 2 5 | 138 89 | (-) 9542 | 0.004101 |
| 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | -0.005362 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | 0.004467 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (-) 9408 | 0.003005 |
| 3 1 3 1 | 2 12 2 5 | 137 96 | (+) 9412 | 0.003793 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.007192 |
| 2 2 2 2 | 4 1 2 2 | 119 116 | (-) 7137 | 0.004309 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.011798 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.005132 |
| 3 2 3 2 | 4 1 2 2 | 139 116 | (-) 9707 | 0.003708 |
| 3 2 3 2 | 5 1 2 2 | 140 116 | (+) 9846 | -0.003350 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.005132 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.006471 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (-) 9570 | 0.002960 |
| 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | -0.003515 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.006471 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (-) 9434 | -0.002960 |
| 3 2 3 2 | 1 4 2 2 | 136 119 | (-) 9299 | -0.003708 |
| 3 2 3 2 | 1 5 2 2 | 136 120 | (+) 9300 | -0.003350 |
| 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | -0.003515 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.007192 |
| 3 3 3 3 | 4 1 2 2 | 139 136 | (-) 9727 | 0.004309 |
| 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | 0.004374 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004292 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.003853 |
| 1 2 2 1 | 2 1 2 4 | 73 31 | (-) 13244 | -0.003476 |
| 1 2 2 1 | 4 1 2 4 | 75 31 | (-) 13391 | 0.004219 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | 0.006135 |
| 1 2 2 1 | 3 2 2 4 | 74 32 | (-) 13318 | 0.003134 |
| 1 2 2 1 | 4 2 2 4 | 75 32 | (-) 13392 | -0.009873 |
| 1 2 2 1 | 2 1 2 5 | 73 41 | (-) 13254 | 0.003663 |
| 1 2 2 1 | 4 1 2 5 | 75 41 | (-) 13401 | -0.005007 |
| 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.003902 |
| 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.006057 |
| 1 2 2 1 | 4 2 2 5 | 75 42 | (-) 13402 | 0.006151 |
| 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | 0.003237 |
| 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | -0.005894 |
| 4 2 3 1 | 1 1 2 4 | 97 31 | (-) 15272 | -0.004219 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004187 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.009873 |
| 4 2 3 1 | 1 1 2 5 | 97 41 | (-) 15282 | 0.005007 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | -0.006151 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.005894 |
| 4 2 3 1 | 1 3 2 5 | 97 43 | (+) 15284 | 0.003236 |
| 1 1 2 2 | 4 1 2 2 | 75 72 | (-) 13432 | -0.003886 |
| 1 1 2 2 | 4 2 2 2 | 75 73 | (-) 13433 | 0.003784 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.003886 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.003784 |
| 4 1 3 2 | 1 4 2 2 | 97 75 | (+) 15316 | 0.003274 |
| 4 1 3 2 | 3 4 2 2 | 99 75 | (+) 15511 | 0.007999 |
| 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | -0.007999 |
| 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | 0.004374 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004292 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.003853 |
| 4 3 2 1 | 1 1 2 4 | 55 31 | (-) 17151 | -0.004219 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004187 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.009873 |
| 4 3 2 1 | 1 1 2 5 | 55 41 | (-) 17161 | 0.005007 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | -0.006151 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.005894 |
| 4 3 2 1 | 1 3 2 5 | 55 43 | (+) 17163 | 0.003236 |
| 1 3 3 1 | 2 1 2 4 | 81 31 | (-) 18906 | -0.003476 |
| 1 3 3 1 | 4 1 2 4 | 83 31 | (-) 19069 | -0.004219 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | 0.006135 |
| 1 3 3 1 | 3 2 2 4 | 82 32 | (-) 18988 | 0.003134 |
| 1 3 3 1 | 4 2 2 4 | 83 32 | (-) 19070 | 0.009873 |
| 1 3 3 1 | 2 1 2 5 | 81 41 | (-) 18916 | 0.003663 |
| 1 3 3 1 | 4 1 2 5 | 83 41 | (-) 19079 | 0.005007 |
| 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.003902 |
| 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.006057 |
| 1 3 3 1 | 4 2 2 5 | 83 42 | (-) 19080 | -0.006151 |
| 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | 0.003237 |
| 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | 0.005894 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.003886 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.003784 |
| 1 1 3 3 | 4 1 2 2 | 83 80 | (-) 19118 | 0.003886 |
| 1 1 3 3 | 4 2 2 2 | 83 81 | (-) 19119 | -0.003784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.002900
*******************************************************************************
--------------------------
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 0.3936423927 10.7115543900
2 0.4951843091 13.4746504906
3 0.5986827041 16.2909850799
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.563375178338106
@@ 2 2 -459.461833261936931
@@ 2 3 -459.358334867014321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2379 %
Double Excitation Contribution : 2.7621 %
||T1||/||T2|| : 5.9333
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 | | 0.977638 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.074503 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.057471 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.036976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197219
Printed all double excitations greater than 0.033239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7858 %
Double Excitation Contribution : 2.2142 %
||T1||/||T2|| : 6.6455
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 | | 0.929148 |
| 1 2 | 3 2 | 74 | | 0.256990 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.037624 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.044987 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.033658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197773
Printed all double excitations greater than 0.029760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3087 %
Double Excitation Contribution : 2.6913 %
||T1||/||T2|| : 6.0130
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 | | -0.282657 |
| 1 2 | 3 2 | 74 | | 0.930798 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.061806 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.041229 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.033513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197290
Printed all double excitations greater than 0.032810
*******************************************************************************
--------------------------
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 0.3831581581 10.4262638526
2 0.4512212477 12.2783547335
3 0.5815991293 15.8261173625
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.573859412994977
@@ 2 2 -459.505796323420043
@@ 2 3 -459.375418441811235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1565 %
Double Excitation Contribution (+/-): 0.2332 % / 0.6102 %
||T1||/||T2|| : 10.8422
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 | | 0.980425 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.031195 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.022695 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.028360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4798 %
Double Excitation Contribution (+/-): 0.1211 % / 0.3992 %
||T1||/||T2|| : 13.8283
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 | | 0.892520 |
| 1 2 | 3 2 | 74 | | 0.364336 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.018619 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.014555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.014425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2426 %
Double Excitation Contribution (+/-): 0.1935 % / 0.5638 %
||T1||/||T2|| : 11.4471
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 | | -0.389487 |
| 1 2 | 3 2 | 74 | | 0.899218 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.020451 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.020157 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.017525 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.017863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199241
Printed all double excitations greater than 0.017405
*******************************************************************************
--------------------------
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 0.3936423927 10.7115543900
2 0.4951843091 13.4746504906
3 0.5986827041 16.2909850799
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.563375178338106
@@ 3 2 -459.461833261936931
@@ 3 3 -459.358334867014321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2379 %
Double Excitation Contribution : 2.7621 %
||T1||/||T2|| : 5.9333
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 | | 0.977638 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.036976 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.057471 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.074503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197219
Printed all double excitations greater than 0.033239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7858 %
Double Excitation Contribution : 2.2142 %
||T1||/||T2|| : 6.6455
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 | | 0.929148 |
| 1 3 | 3 2 | 82 | | 0.256990 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.033658 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.044987 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.037624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197773
Printed all double excitations greater than 0.029760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3087 %
Double Excitation Contribution : 2.6913 %
||T1||/||T2|| : 6.0130
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 | | -0.282657 |
| 1 3 | 3 2 | 82 | | 0.930798 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.033513 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.041229 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.061806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197290
Printed all double excitations greater than 0.032810
*******************************************************************************
--------------------------
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 0.3831581581 10.4262638526
2 0.4512212477 12.2783547335
3 0.5815991293 15.8261173625
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.573859412995034
@@ 3 2 -459.505796323420043
@@ 3 3 -459.375418441811235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1565 %
Double Excitation Contribution (+/-): 0.2332 % / 0.6102 %
||T1||/||T2|| : 10.8422
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 | | 0.980425 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.028360 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.031195 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.022695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4798 %
Double Excitation Contribution (+/-): 0.1211 % / 0.3992 %
||T1||/||T2|| : 13.8283
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 | | 0.892520 |
| 1 3 | 3 2 | 82 | | 0.364336 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.014555 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.018619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.014425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2426 %
Double Excitation Contribution (+/-): 0.1935 % / 0.5638 %
||T1||/||T2|| : 11.4471
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 | | -0.389487 |
| 1 3 | 3 2 | 82 | | 0.899218 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.017525 |
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.017863 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.020157 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.020451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199241
Printed all double excitations greater than 0.017405
*******************************************************************************
--------------------------
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 0.6175546561 16.8045170175
2 0.6202776483 16.8786134046
3 0.6728972841 18.3104665302
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.339462914980231
@@ 4 2 -459.336739922775905
@@ 4 3 -459.284120287017458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5769 %
Double Excitation Contribution : 2.4231 %
||T1||/||T2|| : 6.3459
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 | | 0.694399 |
| 3 2 | 1 2 | 31 | | 0.694408 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044697 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.039299 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.044697 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.039299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197562
Printed all double excitations greater than 0.031132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7046 %
Double Excitation Contribution : 2.2954 %
||T1||/||T2|| : 6.5243
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 | | -0.691489 |
| 3 2 | 1 2 | 31 | | 0.691490 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.036548 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.036548 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.036548 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.036548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197691
Printed all double excitations greater than 0.030301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9481 %
Double Excitation Contribution : 2.0519 %
||T1||/||T2|| : 6.9090
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 | | 0.692878 |
| 3 2 | 2 2 | 32 | | -0.692873 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.008843 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.008843 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.010349 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.010349 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.010873 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.006963 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.026543 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.010596 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.006973 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.026544 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.006973 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.010953 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | -0.010809 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.019851 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.015443 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.019851 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.015443 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.026543 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.019852 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.006973 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.015442 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.010873 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.010953 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.006964 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | 0.010810 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.026543 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.019852 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.010596 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.006973 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.015442 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.009550 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.012796 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | 5499 | 0.007321 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | 5697 | -0.007322 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.009551 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.009552 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.009550 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.012796 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | 8282 | 0.007322 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.012795 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.012795 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | 8975 | -0.007321 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.014637 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.014637 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.009861 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | -0.005890 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.012420 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.012932 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008776 |
| 4 1 1 1 | 1 1 3 5 | 9 85 | 15049 | -0.006502 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.010531 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.012106 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.008900 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.007052 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.010795 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.012105 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.007278 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.008900 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.019094 |
| 3 1 2 1 | 6 21 2 4 | 36 84 | 15016 | -0.006187 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.009578 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | -0.007089 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.012420 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | -0.007349 |
| 3 1 2 1 | 9 5 1 5 | 29 89 | 15309 | -0.005903 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.014636 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.012104 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.008901 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.007052 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.007021 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.014277 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.011508 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.012420 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.006977 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.008939 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | -0.009555 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | -0.010663 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.012420 |
| 2 1 3 1 | 7 5 2 5 | 57 89 | 15337 | -0.006850 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.007054 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.010795 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.007021 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.014637 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.009861 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.007054 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.012105 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.007278 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.008900 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | 0.005890 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.012420 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.008939 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | 0.009556 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | 0.010663 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.012420 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.010531 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.014278 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.011508 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.012420 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.006977 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.019094 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.009578 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | 0.007089 |
| 3 3 2 3 | 7 3 2 2 | 37 138 | 18257 | 0.006850 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.012933 |
| 2 3 3 3 | 6 7 2 1 | 56 132 | 17916 | 0.006187 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008776 |
| 2 3 3 3 | 9 8 1 1 | 49 133 | 17969 | 0.006502 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.012420 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | 0.007349 |
| 2 3 3 3 | 9 2 1 2 | 49 137 | 18209 | 0.005903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197937
Printed all double excitations greater than 0.005730
*******************************************************************************
--------------------------
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 0.5980812853 16.2746196433
2 0.6220888072 16.9278975450
3 0.6398841594 17.4121337122
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.358936285764116
@@ 4 2 -459.334928763886523
@@ 4 3 -459.317133411636803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3779 %
Double Excitation Contribution (+/-): 0.1539 % / 0.4682 %
||T1||/||T2|| : 12.6392
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 | | 0.691964 |
| 3 2 | 1 2 | 31 | | 0.691966 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.016676 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.016676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2770 %
Double Excitation Contribution (+/-): 0.1572 % / 0.5658 %
||T1||/||T2|| : 11.7179
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 | | -0.698410 |
| 3 2 | 1 2 | 31 | | 0.698413 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.021244 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.017006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5377 %
Double Excitation Contribution (+/-): 0.1042 % / 0.3581 %
||T1||/||T2|| : 14.6739
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 | | 0.689824 |
| 3 2 | 2 2 | 32 | | 0.689802 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.004452 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.004451 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005148 |
| 3 2 1 1 | 5 2 5 4 | 45 32 | (-) 3145 | 0.002764 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005149 |
| 3 2 1 1 | 2 5 4 5 | 32 45 | (-) 4432 | -0.002764 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.005187 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | -0.006438 |
| 1 2 3 1 | 21 2 1 4 | 79 32 | (-) 3179 | 0.002826 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.004411 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.012178 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.003308 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.003255 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | 0.004590 |
| 1 2 3 1 | 19 2 1 5 | 77 42 | (-) 4177 | -0.002814 |
| 1 2 3 1 | 21 2 1 5 | 79 42 | (-) 4179 | 0.004273 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003465 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.003811 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.008240 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.006887 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.004412 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.012179 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.003811 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.008240 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.003308 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.006887 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.005187 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.003255 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | -0.006438 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.004590 |
| 3 1 1 2 | 2 14 5 2 | 42 85 | (-) 8442 | 0.002815 |
| 3 1 1 2 | 2 16 4 2 | 32 87 | (-) 8632 | -0.002826 |
| 3 1 1 2 | 2 16 5 2 | 42 87 | (-) 8642 | -0.004273 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003465 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | -0.002916 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | (-) 5479 | -0.003140 |
| 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | -0.004773 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003503 |
| 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004650 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003503 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.005071 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | 0.002916 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.003448 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.003306 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.006070 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.005072 |
| 1 1 3 2 | 19 12 1 2 | 77 83 | (-) 8277 | 0.002786 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.006195 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | -0.003625 |
| 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | -0.002807 |
| 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004651 |
| 1 1 3 2 | 17 14 1 2 | 75 85 | (-) 8475 | 0.002786 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | 0.005991 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.006195 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | (-) 8697 | 0.003140 |
| 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.004078 |
| 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | 0.003261 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | 0.003626 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003383 |
| 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | -0.004773 |
| 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | -0.002807 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | -0.005602 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | -0.007187 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.004822 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | -0.002765 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005322 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.006130 |
| 4 1 1 1 | 1 15 5 4 | 17 78 | (+) 14637 | -0.002842 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.005883 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | (-) 15046 | -0.003595 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004123 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.003783 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.003373 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005447 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.003452 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.005921 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.003650 |
| 3 1 2 1 | 7 14 1 4 | 27 77 | (+) 14587 | -0.002810 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (+) 14590 | -0.003076 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.004391 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.007657 |
| 3 1 2 1 | 6 21 2 4 | 36 84 | (-) 15016 | -0.002912 |
| 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | 0.002720 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | -0.004774 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.003516 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | (-) 15306 | -0.002753 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | -0.003603 |
| 3 1 2 1 | 9 5 1 5 | 29 89 | (-) 15309 | -0.002855 |
| 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | 0.002896 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.003582 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.004676 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.004667 |
| 2 1 3 1 | 10 12 1 4 | 50 75 | (+) 14490 | -0.002962 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.003389 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.008107 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.003860 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.004153 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.003663 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.004264 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003508 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.004523 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (+) 14729 | 0.003275 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | -0.005113 |
| 2 1 3 1 | 7 5 2 5 | 57 89 | (-) 15337 | -0.003095 |
| 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | 0.002894 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.003782 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.003374 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.003389 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | 0.005603 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.007187 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.004822 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.003581 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.004668 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005447 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.003452 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.005922 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.003650 |
| 2 2 3 2 | 7 10 1 2 | 47 125 | (+) 17487 | -0.002810 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (+) 17490 | 0.003076 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.004392 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.004676 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | -0.002766 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.006130 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.003663 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.004264 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003508 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.004523 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (+) 17629 | 0.003275 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | -0.005114 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (+) 18237 | 0.002842 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004123 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.008108 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.003860 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.004153 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005323 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.007657 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (+) 17946 | 0.002962 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | -0.004774 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.003516 |
| 3 3 2 3 | 7 3 2 2 | 37 138 | (-) 18257 | -0.003095 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.005884 |
| 2 3 3 3 | 6 7 2 1 | 56 132 | (-) 17916 | -0.002913 |
| 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | 0.002720 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | (-) 17966 | -0.003596 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | (-) 18206 | -0.002753 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | -0.003603 |
| 2 3 3 3 | 9 2 1 2 | 49 137 | (-) 18209 | -0.002855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199537
Printed all double excitations greater than 0.002720
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 : -459.9570175710708213
Iter. 1: Coupled cluster CCSD energy : -459.9704952388833590
Iter. 2: Coupled cluster CCSD energy : -459.9743917150461812
Iter. 3: Coupled cluster CCSD energy : -459.9743028014579522
Iter. 4: Coupled cluster CCSD energy : -459.9742972458811892
Iter. 5: Coupled cluster CCSD energy : -459.9742988064524525
Iter. 6: Coupled cluster CCSD energy : -459.9742987525718263
Iter. 7: Coupled cluster CCSD energy : -459.9742989920732157
Iter. 8: Coupled cluster CCSD energy : -459.9742989756903171
Iter. 9: Coupled cluster CCSD energy : -459.9742989737856647
CCSD energy converged to within 0.10D-07 is -459.974298973786
Final 2-norm of the CC vector function: 2.59456039D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.7091848234
Total RSTAR energy: -459.9570175711
Total CCSD energy: -459.9742989738
+--------------------------------------------+
! 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 0.5763453220 15.6831539951
2 0.6126554786 16.6712036173
3 0.6546138931 17.8129501532
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.397953651767239
@@ 1 2 -459.361643495158887
@@ 1 3 -459.319685080727197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3905 %
Double Excitation Contribution : 5.6095 %
||T1||/||T2|| : 4.1020
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 | | 0.960405 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.074945 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.061297 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.058907 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.061297 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.058907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.194310
Printed all double excitations greater than 0.047369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9282 %
Double Excitation Contribution : 3.0718 %
||T1||/||T2|| : 5.6173
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 | | 0.692208 |
| 3 3 | 1 2 | 136 | | -0.692208 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.052488 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.052488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196904
Printed all double excitations greater than 0.035053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3821 %
Double Excitation Contribution : 4.6179 %
||T1||/||T2|| : 4.5448
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 | | -0.709184 |
| 2 2 | 1 2 | 116 | | 0.400431 |
| 2 2 | 2 2 | 117 | | 0.231092 |
| 3 3 | 1 2 | 136 | | 0.400431 |
| 3 3 | 2 2 | 137 | | 0.231092 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.046792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.195328
Printed all double excitations greater than 0.042979
--------------------------
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 0.5553228166 15.1111025239
2 0.5768966039 15.6981551386
3 0.5927787694 16.1303308454
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.418976157156294
@@ 1 2 -459.397402369869894
@@ 1 3 -459.381520204393155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0541 %
Double Excitation Contribution (+/-): 0.2298 % / 0.7160 %
||T1||/||T2|| : 10.2334
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 | | 0.683299 |
| 2 2 | 1 2 | 116 | | -0.459807 |
| 3 3 | 1 2 | 136 | | -0.459807 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.022150 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.021000 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.021282 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.021000 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.021282 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.019849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019451
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7624 %
Double Excitation Contribution (+/-): 0.2538 % / 0.9838 %
||T1||/||T2|| : 8.9333
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 | | 0.672350 |
| 2 2 | 1 2 | 116 | | 0.430390 |
| 2 2 | 2 2 | 117 | | 0.242529 |
| 3 3 | 1 2 | 136 | | 0.430390 |
| 3 3 | 2 2 | 137 | | 0.242529 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.022468 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.023546 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.023546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2324 %
Double Excitation Contribution (+/-): 0.1688 % / 0.5988 %
||T1||/||T2|| : 11.3698
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 | | -0.370752 |
| 1 1 | 3 5 | 87 | | -0.272491 |
| 2 2 | 1 2 | 116 | | 0.294859 |
| 2 2 | 2 2 | 117 | | -0.532921 |
| 3 3 | 1 2 | 136 | | 0.294859 |
| 3 3 | 2 2 | 137 | | -0.532921 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.004085 |
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.004942 |
| 1 1 1 1 | 3 2 5 4 | 87 65 | (-) 3806 | -0.004241 |
| 1 1 1 1 | 5 2 5 4 | 89 65 | (-) 3981 | -0.004298 |
| 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.003546 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | 0.008251 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | -0.005009 |
| 2 1 2 1 | 1 1 2 4 | 116 64 | (+) 6734 | 0.003833 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.004126 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | -0.005653 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.011684 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | -0.004125 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.007057 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (+) 6853 | 0.003814 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (-) 6854 | -0.007785 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | 0.003821 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.010831 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.009489 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.005866 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.005946 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.003796 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (+) 6757 | -0.005165 |
| 2 1 2 1 | 2 3 2 5 | 117 87 | (+) 6873 | 0.003983 |
| 2 1 2 1 | 2 3 2 5 | 117 87 | (-) 6873 | 0.007406 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | -0.004386 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | 0.005389 |
| 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | -0.004425 |
| 2 1 2 1 | 7 3 2 5 | 122 87 | (-) 7468 | 0.003911 |
| 2 1 2 1 | 3 5 2 5 | 118 89 | (+) 6992 | -0.003888 |
| 2 1 2 1 | 3 5 2 5 | 118 89 | (-) 6992 | 0.004921 |
| 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | -0.005864 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | 0.004812 |
| 2 1 2 1 | 2 12 2 5 | 117 96 | (+) 6882 | 0.004048 |
| 3 1 3 1 | 1 1 2 4 | 136 64 | (+) 9244 | 0.003833 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.004126 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | -0.005653 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.011684 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | -0.004125 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.007057 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (+) 9383 | -0.003814 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (-) 9384 | -0.007785 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | 0.003821 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.010831 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.009489 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.005866 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.005946 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.003796 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (+) 9267 | -0.005165 |
| 3 1 3 1 | 2 3 2 5 | 137 87 | (+) 9403 | 0.003983 |
| 3 1 3 1 | 2 3 2 5 | 137 87 | (-) 9403 | 0.007406 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | -0.004386 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | 0.005389 |
| 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | -0.004425 |
| 3 1 3 1 | 7 3 2 5 | 142 87 | (-) 10098 | 0.003911 |
| 3 1 3 1 | 3 5 2 5 | 138 89 | (+) 9542 | -0.003888 |
| 3 1 3 1 | 3 5 2 5 | 138 89 | (-) 9542 | 0.004921 |
| 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | -0.005864 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | 0.004812 |
| 3 1 3 1 | 2 12 2 5 | 137 96 | (+) 9412 | 0.004048 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.009776 |
| 2 2 2 2 | 4 1 2 2 | 119 116 | (-) 7137 | 0.004446 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.014269 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.005569 |
| 3 2 3 2 | 4 1 2 2 | 139 116 | (-) 9707 | 0.003589 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.005569 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.006656 |
| 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | -0.003535 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.006656 |
| 3 2 3 2 | 1 4 2 2 | 136 119 | (-) 9299 | -0.003589 |
| 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | -0.003535 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.009776 |
| 3 3 3 3 | 4 1 2 2 | 139 136 | (-) 9727 | 0.004446 |
| 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | 0.004772 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004390 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.004563 |
| 1 2 2 1 | 2 1 2 4 | 73 31 | (-) 13244 | -0.004445 |
| 1 2 2 1 | 4 1 2 4 | 75 31 | (-) 13391 | 0.004930 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | 0.008474 |
| 1 2 2 1 | 3 2 2 4 | 74 32 | (-) 13318 | 0.003628 |
| 1 2 2 1 | 4 2 2 4 | 75 32 | (-) 13392 | -0.012151 |
| 1 2 2 1 | 2 1 2 5 | 73 41 | (-) 13254 | 0.005440 |
| 1 2 2 1 | 4 1 2 5 | 75 41 | (-) 13401 | -0.006340 |
| 1 2 2 1 | 5 1 2 5 | 76 41 | (-) 13476 | 0.003895 |
| 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.005347 |
| 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.009557 |
| 1 2 2 1 | 4 2 2 5 | 75 42 | (-) 13402 | 0.008316 |
| 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | -0.004052 |
| 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | -0.003882 |
| 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | 0.003948 |
| 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | -0.007165 |
| 4 2 3 1 | 1 1 2 4 | 97 31 | (-) 15272 | -0.004930 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.003814 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.012151 |
| 4 2 3 1 | 1 1 2 5 | 97 41 | (-) 15282 | 0.006340 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | -0.008316 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.007165 |
| 1 1 2 2 | 4 1 2 2 | 75 72 | (-) 13432 | -0.004881 |
| 1 1 2 2 | 4 2 2 2 | 75 73 | (-) 13433 | 0.006648 |
| 1 1 2 2 | 5 4 2 2 | 76 75 | (-) 13510 | -0.003926 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.004881 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.006648 |
| 4 1 3 2 | 1 4 2 2 | 97 75 | (+) 15316 | 0.004346 |
| 4 1 3 2 | 3 4 2 2 | 99 75 | (+) 15511 | 0.008109 |
| 4 1 3 2 | 1 5 2 2 | 97 76 | (-) 15317 | -0.003926 |
| 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | -0.008109 |
| 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | 0.004772 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004390 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.004563 |
| 4 3 2 1 | 1 1 2 4 | 55 31 | (-) 17151 | -0.004930 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.003814 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.012151 |
| 4 3 2 1 | 1 1 2 5 | 55 41 | (-) 17161 | 0.006340 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | -0.008316 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.007165 |
| 1 3 3 1 | 2 1 2 4 | 81 31 | (-) 18906 | -0.004445 |
| 1 3 3 1 | 4 1 2 4 | 83 31 | (-) 19069 | -0.004930 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | 0.008474 |
| 1 3 3 1 | 3 2 2 4 | 82 32 | (-) 18988 | 0.003628 |
| 1 3 3 1 | 4 2 2 4 | 83 32 | (-) 19070 | 0.012151 |
| 1 3 3 1 | 2 1 2 5 | 81 41 | (-) 18916 | 0.005440 |
| 1 3 3 1 | 4 1 2 5 | 83 41 | (-) 19079 | 0.006340 |
| 1 3 3 1 | 5 1 2 5 | 84 41 | (-) 19162 | 0.003895 |
| 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.005347 |
| 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.009557 |
| 1 3 3 1 | 4 2 2 5 | 83 42 | (-) 19080 | -0.008316 |
| 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | -0.004052 |
| 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | -0.003882 |
| 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | 0.003948 |
| 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | 0.007165 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.004881 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.006648 |
| 1 4 3 2 | 5 1 2 2 | 84 55 | (-) 19176 | 0.003926 |
| 1 1 3 3 | 4 1 2 2 | 83 80 | (-) 19118 | 0.004881 |
| 1 1 3 3 | 4 2 2 2 | 83 81 | (-) 19119 | -0.006648 |
| 1 1 3 3 | 5 4 2 2 | 84 83 | (-) 19204 | 0.003926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199231
Printed all double excitations greater than 0.003505
*******************************************************************************
--------------------------
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 0.3919581551 10.6657239513
2 0.4908332039 13.3562508931
3 0.5934163470 16.1476802157
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.582340818735361
@@ 2 2 -459.483465769932309
@@ 2 3 -459.380882626746825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4518 %
Double Excitation Contribution : 3.5482 %
||T1||/||T2|| : 5.2137
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 | | 0.973041 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.083361 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.059520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196420
Printed all double excitations greater than 0.037674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6645 %
Double Excitation Contribution : 3.3355 %
||T1||/||T2|| : 5.3834
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 | | 0.921817 |
| 1 2 | 3 2 | 74 | | 0.258465 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.046402 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.055924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196636
Printed all double excitations greater than 0.036526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9930 %
Double Excitation Contribution : 4.0070 %
||T1||/||T2|| : 4.8945
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 | | -0.283824 |
| 1 2 | 3 2 | 74 | | 0.922496 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.076316 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.045987 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.040587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195952
Printed all double excitations greater than 0.040035
*******************************************************************************
--------------------------
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 0.3815981050 10.3838126495
2 0.4482277071 12.1968963513
3 0.5775434416 15.7157564871
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.592700868764439
@@ 2 2 -459.526071266691474
@@ 2 3 -459.396755532193879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9833 %
Double Excitation Contribution (+/-): 0.2203 % / 0.7963 %
||T1||/||T2|| : 9.8672
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 | | 0.978926 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.035086 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.022218 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.030351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2695 %
Double Excitation Contribution (+/-): 0.1225 % / 0.6080 %
||T1||/||T2|| : 11.6577
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 | | 0.890770 |
| 1 2 | 3 2 | 74 | | 0.365613 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.022962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.199268
Printed all double excitations greater than 0.017093
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9669 %
Double Excitation Contribution (+/-): 0.1916 % / 0.8414 %
||T1||/||T2|| : 9.7877
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 | | -0.389970 |
| 1 2 | 3 2 | 74 | | 0.897201 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.024868 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.023512 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.022931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020328
*******************************************************************************
--------------------------
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 0.3919581551 10.6657239513
2 0.4908332039 13.3562508931
3 0.5934163470 16.1476802157
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.582340818735361
@@ 3 2 -459.483465769932309
@@ 3 3 -459.380882626746882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4518 %
Double Excitation Contribution : 3.5482 %
||T1||/||T2|| : 5.2137
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 | | 0.973041 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.059520 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.083361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196420
Printed all double excitations greater than 0.037674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6645 %
Double Excitation Contribution : 3.3355 %
||T1||/||T2|| : 5.3834
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 | | 0.921817 |
| 1 3 | 3 2 | 82 | | 0.258465 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.055924 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.046402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196636
Printed all double excitations greater than 0.036526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9930 %
Double Excitation Contribution : 4.0070 %
||T1||/||T2|| : 4.8945
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 | | -0.283824 |
| 1 3 | 3 2 | 82 | | 0.922496 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.040587 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.045987 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.076316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195952
Printed all double excitations greater than 0.040035
*******************************************************************************
--------------------------
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 0.3815981050 10.3838126495
2 0.4482277071 12.1968963513
3 0.5775434416 15.7157564871
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.592700868764439
@@ 3 2 -459.526071266691474
@@ 3 3 -459.396755532193879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9833 %
Double Excitation Contribution (+/-): 0.2203 % / 0.7963 %
||T1||/||T2|| : 9.8672
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 | | 0.978926 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.030351 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.035086 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.022218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2695 %
Double Excitation Contribution (+/-): 0.1225 % / 0.6080 %
||T1||/||T2|| : 11.6577
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 | | 0.890770 |
| 1 3 | 3 2 | 82 | | 0.365613 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.022962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.199268
Printed all double excitations greater than 0.017093
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9669 %
Double Excitation Contribution (+/-): 0.1916 % / 0.8414 %
||T1||/||T2|| : 9.7877
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 | | -0.389970 |
| 1 3 | 3 2 | 82 | | 0.897201 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.022931 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.023512 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.024868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020328
*******************************************************************************
--------------------------
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 0.6126553917 16.6712012531
2 0.6151181154 16.7382153729
3 0.6654657468 18.1082441153
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.361643582039164
@@ 4 2 -459.359180858377897
@@ 4 3 -459.308833226965930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2749 %
Double Excitation Contribution : 3.7251 %
||T1||/||T2|| : 5.0838
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 | | 0.689871 |
| 3 2 | 1 2 | 31 | | 0.689871 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.057310 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.047312 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.057310 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.047312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196240
Printed all double excitations greater than 0.038601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4605 %
Double Excitation Contribution : 3.5395 %
||T1||/||T2|| : 5.2204
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 | | -0.686523 |
| 3 2 | 1 2 | 31 | | 0.686523 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044342 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.044342 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044342 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.044342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.196429
Printed all double excitations greater than 0.037627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5681 %
Double Excitation Contribution : 3.4319 %
||T1||/||T2|| : 5.3046
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 | | 0.687575 |
| 3 2 | 2 2 | 32 | | -0.687575 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009614 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009614 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.009588 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.009588 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.013698 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.008958 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.033185 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.014352 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009492 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.033185 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009492 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.015460 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | -0.013700 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.027288 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.008185 |
| 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | -0.007693 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.019051 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.027288 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.019051 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.033185 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.027288 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009492 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.019051 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.013698 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.015460 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.008958 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | 0.013700 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.033185 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.027288 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.014352 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.008185 |
| 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | 0.007693 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009492 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.019051 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.007894 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.014475 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.015500 |
| 1 1 3 2 | 17 10 1 2 | 75 81 | 8075 | 0.007894 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.007894 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.014475 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.014475 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | 8273 | 0.007894 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.014475 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.015500 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.015500 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.015500 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.022193 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.022193 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.013788 |
| 4 1 1 1 | 4 14 2 4 | 8 77 | 14568 | 0.007515 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | 14633 | -0.007615 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.017949 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.012597 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008534 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011824 |
| 3 1 2 1 | 2 13 1 2 | 22 34 | 12002 | 0.007515 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.020811 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011986 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.008038 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.016986 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.010147 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.020811 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.010667 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.011986 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.021906 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.010366 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | -0.007535 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.017949 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | -0.007982 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.022193 |
| 2 1 3 1 | 2 13 1 2 | 42 34 | 12022 | -0.007515 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.020811 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011986 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.008038 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.011226 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.022305 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.016924 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.017949 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010369 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.010204 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | -0.010068 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | -0.012114 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.017949 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.008038 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.016986 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.011226 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.022193 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.013788 |
| 3 2 2 2 | 8 10 1 2 | 28 125 | 17468 | 0.007515 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.008038 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.010147 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.020811 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.010667 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.011986 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | 17513 | 0.007615 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.017949 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.010204 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | 0.010068 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | 0.012114 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.017949 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011824 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.022305 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.016924 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.017949 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010369 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.021906 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.010366 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | 0.007535 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.012597 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008534 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.017949 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | 0.007982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196538
Printed all double excitations greater than 0.007410
*******************************************************************************
--------------------------
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 0.5949792259 16.1902083121
2 0.6163584483 16.7719665473
3 0.6356874196 17.2979346125
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.379319747916441
@@ 4 2 -459.357940525500624
@@ 4 3 -459.338611554172360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1446 %
Double Excitation Contribution (+/-): 0.1471 % / 0.7083 %
||T1||/||T2|| : 10.7658
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 | | 0.690545 |
| 3 2 | 1 2 | 31 | | 0.690545 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.020438 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.020438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199143
Printed all double excitations greater than 0.018498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9274 %
Double Excitation Contribution (+/-): 0.1588 % / 0.9138 %
||T1||/||T2|| : 9.6035
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 | | -0.697663 |
| 3 2 | 1 2 | 31 | | 0.697663 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.027067 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.027067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198924
Printed all double excitations greater than 0.020714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2958 %
Double Excitation Contribution (+/-): 0.1082 % / 0.5960 %
||T1||/||T2|| : 11.8743
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 | | 0.688887 |
| 3 2 | 2 2 | 32 | | 0.688888 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.004907 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.004907 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005498 |
| 3 2 1 1 | 5 2 5 4 | 45 32 | (-) 3145 | 0.003437 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005498 |
| 3 2 1 1 | 2 5 4 5 | 32 45 | (-) 4432 | -0.003437 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.006699 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | -0.007000 |
| 1 2 3 1 | 21 2 1 4 | 79 32 | (-) 3179 | 0.003709 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.004256 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.016532 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.004689 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.004965 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | 0.004830 |
| 1 2 3 1 | 21 2 1 5 | 79 42 | (-) 4179 | 0.004936 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.004283 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.012588 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.008868 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.004256 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.016532 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.004283 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.012588 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.004689 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.008868 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.006699 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.004965 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | -0.007000 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.004830 |
| 3 1 1 2 | 2 16 4 2 | 32 87 | (-) 8632 | -0.003709 |
| 3 1 1 2 | 2 16 5 2 | 42 87 | (-) 8642 | -0.004936 |
| 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | -0.005193 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003436 |
| 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004687 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003436 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | -0.003536 |
| 1 1 3 2 | 17 10 1 2 | 75 81 | (-) 8075 | -0.004013 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.007710 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.003655 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | -0.003536 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.004720 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | (-) 8273 | -0.004013 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.006102 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.007710 |
| 1 1 3 2 | 19 12 1 2 | 77 83 | (-) 8277 | 0.003683 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.007748 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | -0.003942 |
| 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | -0.003507 |
| 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004687 |
| 1 1 3 2 | 17 14 1 2 | 75 85 | (-) 8475 | 0.003683 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | 0.005603 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.007748 |
| 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.004295 |
| 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | 0.003396 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | 0.003942 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003501 |
| 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | -0.005193 |
| 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | -0.003507 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | -0.006018 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | -0.011495 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.006979 |
| 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | 0.003788 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005645 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | -0.003782 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.009068 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.006085 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004322 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.004499 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.004553 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.003586 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.004826 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005426 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.004179 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.010752 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.005429 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (+) 14590 | -0.003363 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.006141 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.008487 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | -0.005341 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.003875 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | (-) 15192 | -0.003523 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | -0.004249 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.004181 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.003604 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.006984 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.005470 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.012232 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.005287 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005729 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | (-) 14617 | -0.003372 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.003616 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.005084 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003412 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.005118 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (+) 14729 | 0.003380 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | -0.006113 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.004499 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.004553 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.005470 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | 0.006018 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.011495 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.006979 |
| 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | -0.003788 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.004181 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.006984 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.003586 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.004826 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005426 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.004179 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.010752 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.005429 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (+) 17490 | 0.003363 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.006141 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.003604 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | -0.003782 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.009068 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.003616 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.005084 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003412 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.005118 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (+) 17629 | 0.003380 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | -0.006113 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | (-) 18112 | -0.003523 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004322 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.012232 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.005287 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005729 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | (-) 17537 | -0.003372 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005645 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.008487 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | -0.005341 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.003875 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.006085 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | -0.004249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.003357
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 : -459.9742989737856647
Iter. 1: Coupled cluster CC3 energy : -459.9818442859881884
Iter. 2: Coupled cluster CC3 energy : -459.9822053409885143
Iter. 3: Coupled cluster CC3 energy : -459.9822968600504964
Iter. 4: Coupled cluster CC3 energy : -459.9822986064623365
Iter. 5: Coupled cluster CC3 energy : -459.9822973630932097
Iter. 6: Coupled cluster CC3 energy : -459.9822975683827622
Iter. 7: Coupled cluster CC3 energy : -459.9822975977311330
Iter. 8: Coupled cluster CC3 energy : -459.9822975917430199
CC3 energy converged to within 0.10D-07 is -459.982297591743
Final 2-norm of the CC vector function: 3.19262588D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.7091848234
Total RSTAR energy: -459.9742989738
Total CC3 energy: -459.9822975917
+--------------------------------------------+
! 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= 0.654614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5735732381 15.6077217556
2 0.6107508245 16.6193753432
3 0.6526453566 17.7593835526
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.408724353604100
@@ 1 2 -459.371546767199050
@@ 1 3 -459.329652235093192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9841 %
Double Excitation Contribution : 7.0159 %
||T1||/||T2|| : 3.6405
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 | | 0.953132 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.084222 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.072110 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.067200 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.072110 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.067200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.192857
Printed all double excitations greater than 0.052975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4395 %
Double Excitation Contribution : 3.5605 %
||T1||/||T2|| : 5.2044
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 | | 0.690730 |
| 3 3 | 1 2 | 136 | | -0.690730 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056906 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196407
Printed all double excitations greater than 0.037739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5436 %
Double Excitation Contribution : 5.4564 %
||T1||/||T2|| : 4.1626
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 | | -0.695119 |
| 2 2 | 1 2 | 116 | | 0.413728 |
| 2 2 | 2 2 | 117 | | 0.222484 |
| 3 3 | 1 2 | 136 | | 0.413728 |
| 3 3 | 2 2 | 137 | | 0.222484 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.051110 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | 0.049518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.194467
Printed all double excitations greater than 0.046718
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= 0.652645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573574 15.607737
2 0.610752 16.619412
3 0.652647 17.759417
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.329650996654266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9841 %
Double Excitation Contribution : 7.0159 %
||T1||/||T2|| : 3.6405
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 | | 0.953132 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.084222 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.072110 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.067200 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.072110 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.067200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.192857
Printed all double excitations greater than 0.052975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4395 %
Double Excitation Contribution : 3.5605 %
||T1||/||T2|| : 5.2044
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 | | 0.690730 |
| 3 3 | 1 2 | 136 | | -0.690730 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056906 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196407
Printed all double excitations greater than 0.037739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5436 %
Double Excitation Contribution : 5.4564 %
||T1||/||T2|| : 4.1626
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 | | -0.695119 |
| 2 2 | 1 2 | 116 | | 0.413728 |
| 2 2 | 2 2 | 117 | | 0.222484 |
| 3 3 | 1 2 | 136 | | 0.413728 |
| 3 3 | 2 2 | 137 | | 0.222484 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.051110 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | 0.049518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.194467
Printed all double excitations greater than 0.046718
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= 0.610752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573621 15.609014
2 0.610803 16.620803
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.371494306055013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0091 %
Double Excitation Contribution : 6.9909 %
||T1||/||T2|| : 3.6475
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 | | 0.953263 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.084067 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.071892 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.067062 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.071892 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.067062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.192882
Printed all double excitations greater than 0.052881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4464 %
Double Excitation Contribution : 3.5536 %
||T1||/||T2|| : 5.2096
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 | | 0.690756 |
| 3 3 | 1 2 | 136 | | -0.690756 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056835 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196414
Printed all double excitations greater than 0.037702
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.573621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573661 15.610115
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.408636418203969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0291 %
Double Excitation Contribution : 6.9709 %
||T1||/||T2|| : 3.6531
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 | | 0.953369 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.083937 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.071715 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.066952 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.071715 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.066952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192903
Printed all double excitations greater than 0.052805
--------------------------
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= 0.592779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5541782079 15.0799561363
2 0.5754048117 15.6575614083
3 0.5923184851 16.1178058736
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.428119383829539
@@ 1 2 -459.406892780010139
@@ 1 3 -459.389979106610951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8068 %
Double Excitation Contribution (+/-): 0.2859 % / 0.9072 %
||T1||/||T2|| : 9.0999
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 | | 0.706608 |
| 2 2 | 1 2 | 116 | | -0.443025 |
| 3 3 | 1 2 | 136 | | -0.443025 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.025835 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.025629 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.024974 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.025629 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.024974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.198803
Printed all double excitations greater than 0.021847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5189 %
Double Excitation Contribution (+/-): 0.3108 % / 1.1703 %
||T1||/||T2|| : 8.1558
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 | | 0.644867 |
| 2 2 | 1 2 | 116 | | 0.458831 |
| 2 2 | 2 2 | 117 | | 0.228120 |
| 3 3 | 1 2 | 136 | | 0.458831 |
| 3 3 | 2 2 | 137 | | 0.228120 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.024554 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.026560 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.026560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1308 %
Double Excitation Contribution (+/-): 0.1887 % / 0.6804 %
||T1||/||T2|| : 10.6795
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 | | -0.382947 |
| 1 1 | 3 5 | 87 | | -0.276088 |
| 2 2 | 1 2 | 116 | | 0.287134 |
| 2 2 | 2 2 | 117 | | -0.532276 |
| 3 3 | 1 2 | 136 | | 0.287134 |
| 3 3 | 2 2 | 137 | | -0.532276 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.004241 |
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.005410 |
| 1 1 1 1 | 3 2 5 4 | 87 65 | (-) 3806 | -0.004609 |
| 1 1 1 1 | 5 2 5 4 | 89 65 | (-) 3981 | -0.004770 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | 0.009226 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | -0.005334 |
| 2 1 2 1 | 1 1 2 4 | 116 64 | (+) 6734 | 0.003912 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.004184 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | -0.006194 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.012800 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | -0.004473 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.007668 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (+) 6853 | 0.004047 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (-) 6854 | -0.008350 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | 0.004252 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.012393 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.010727 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.006347 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.006313 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.003870 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (+) 6757 | -0.005614 |
| 2 1 2 1 | 2 3 2 5 | 117 87 | (+) 6873 | 0.004416 |
| 2 1 2 1 | 2 3 2 5 | 117 87 | (-) 6873 | 0.008114 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | -0.004687 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | 0.005694 |
| 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | -0.004628 |
| 2 1 2 1 | 7 3 2 5 | 122 87 | (-) 7468 | 0.003944 |
| 2 1 2 1 | 3 5 2 5 | 118 89 | (+) 6992 | -0.004103 |
| 2 1 2 1 | 3 5 2 5 | 118 89 | (-) 6992 | 0.005175 |
| 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | -0.006224 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | 0.005146 |
| 2 1 2 1 | 2 12 2 5 | 117 96 | (+) 6882 | 0.004192 |
| 3 1 3 1 | 1 1 2 4 | 136 64 | (+) 9244 | 0.003912 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.004184 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | -0.006194 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.012800 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | -0.004473 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.007668 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (+) 9383 | -0.004047 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (-) 9384 | -0.008350 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | 0.004252 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.012393 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.010727 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.006347 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.006313 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.003870 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (+) 9267 | -0.005614 |
| 3 1 3 1 | 2 3 2 5 | 137 87 | (+) 9403 | 0.004416 |
| 3 1 3 1 | 2 3 2 5 | 137 87 | (-) 9403 | 0.008114 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | -0.004687 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | 0.005694 |
| 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | -0.004628 |
| 3 1 3 1 | 7 3 2 5 | 142 87 | (-) 10098 | 0.003944 |
| 3 1 3 1 | 3 5 2 5 | 138 89 | (+) 9542 | -0.004103 |
| 3 1 3 1 | 3 5 2 5 | 138 89 | (-) 9542 | 0.005175 |
| 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | -0.006224 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | 0.005146 |
| 3 1 3 1 | 2 12 2 5 | 137 96 | (+) 9412 | 0.004192 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.010530 |
| 2 2 2 2 | 4 1 2 2 | 119 116 | (-) 7137 | 0.004479 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.015753 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.006187 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.006187 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.007054 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.007054 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.010530 |
| 3 3 3 3 | 4 1 2 2 | 139 136 | (-) 9727 | 0.004479 |
| 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | 0.004873 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004552 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.004748 |
| 1 2 2 1 | 2 1 2 4 | 73 31 | (-) 13244 | -0.004632 |
| 1 2 2 1 | 4 1 2 4 | 75 31 | (-) 13391 | 0.005083 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | 0.009106 |
| 1 2 2 1 | 3 2 2 4 | 74 32 | (-) 13318 | 0.003984 |
| 1 2 2 1 | 4 2 2 4 | 75 32 | (-) 13392 | -0.012874 |
| 1 2 2 1 | 2 1 2 5 | 73 41 | (-) 13254 | 0.005966 |
| 1 2 2 1 | 4 1 2 5 | 75 41 | (-) 13401 | -0.006584 |
| 1 2 2 1 | 5 1 2 5 | 76 41 | (-) 13476 | 0.004187 |
| 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.005757 |
| 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.010606 |
| 1 2 2 1 | 4 2 2 5 | 75 42 | (-) 13402 | 0.008850 |
| 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | -0.004363 |
| 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | -0.004125 |
| 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | 0.004085 |
| 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | -0.007267 |
| 4 2 3 1 | 1 1 2 4 | 97 31 | (-) 15272 | -0.005083 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004047 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.012874 |
| 4 2 3 1 | 1 1 2 5 | 97 41 | (-) 15282 | 0.006584 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | -0.008850 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.007267 |
| 1 1 2 2 | 4 1 2 2 | 75 72 | (-) 13432 | -0.005379 |
| 1 1 2 2 | 4 2 2 2 | 75 73 | (-) 13433 | 0.007756 |
| 1 1 2 2 | 5 4 2 2 | 76 75 | (-) 13510 | -0.004389 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.005379 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.007756 |
| 4 1 3 2 | 1 4 2 2 | 97 75 | (+) 15316 | 0.004889 |
| 4 1 3 2 | 3 4 2 2 | 99 75 | (+) 15511 | 0.008283 |
| 4 1 3 2 | 1 5 2 2 | 97 76 | (-) 15317 | -0.004389 |
| 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | -0.008283 |
| 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | 0.004873 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004552 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.004748 |
| 4 3 2 1 | 1 1 2 4 | 55 31 | (-) 17151 | -0.005083 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004047 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.012874 |
| 4 3 2 1 | 1 1 2 5 | 55 41 | (-) 17161 | 0.006584 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | -0.008850 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.007267 |
| 1 3 3 1 | 2 1 2 4 | 81 31 | (-) 18906 | -0.004632 |
| 1 3 3 1 | 4 1 2 4 | 83 31 | (-) 19069 | -0.005083 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | 0.009106 |
| 1 3 3 1 | 3 2 2 4 | 82 32 | (-) 18988 | 0.003984 |
| 1 3 3 1 | 4 2 2 4 | 83 32 | (-) 19070 | 0.012874 |
| 1 3 3 1 | 2 1 2 5 | 81 41 | (-) 18916 | 0.005966 |
| 1 3 3 1 | 4 1 2 5 | 83 41 | (-) 19079 | 0.006584 |
| 1 3 3 1 | 5 1 2 5 | 84 41 | (-) 19162 | 0.004187 |
| 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.005757 |
| 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.010606 |
| 1 3 3 1 | 4 2 2 5 | 83 42 | (-) 19080 | -0.008850 |
| 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | -0.004363 |
| 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | -0.004125 |
| 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | 0.004085 |
| 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | 0.007267 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.005379 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.007756 |
| 1 4 3 2 | 5 1 2 2 | 84 55 | (-) 19176 | 0.004389 |
| 1 1 3 3 | 4 1 2 2 | 83 80 | (-) 19118 | 0.005379 |
| 1 1 3 3 | 4 2 2 2 | 83 81 | (-) 19119 | -0.007756 |
| 1 1 3 3 | 5 4 2 2 | 84 83 | (-) 19204 | 0.004389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.003729
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= 0.592318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554178 15.079949
2 0.575404 15.657552
3 0.592319 16.117808
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 -459.389979029833114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8068 %
Double Excitation Contribution (+/-): 0.2859 % / 0.9073 %
||T1||/||T2|| : 9.0998
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 | | 0.706619 |
| 2 2 | 1 2 | 116 | | -0.443017 |
| 3 3 | 1 2 | 136 | | -0.443017 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.025835 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.025629 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.024975 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.025629 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.024975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.198803
Printed all double excitations greater than 0.021847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5189 %
Double Excitation Contribution (+/-): 0.3108 % / 1.1703 %
||T1||/||T2|| : 8.1559
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 | | 0.644855 |
| 2 2 | 1 2 | 116 | | 0.458840 |
| 2 2 | 2 2 | 117 | | 0.228119 |
| 3 3 | 1 2 | 136 | | 0.458840 |
| 3 3 | 2 2 | 137 | | 0.228119 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.024554 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.026559 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.026559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1308 %
Double Excitation Contribution (+/-): 0.1887 % / 0.6804 %
||T1||/||T2|| : 10.6795
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 | | -0.382947 |
| 1 1 | 3 5 | 87 | | -0.276088 |
| 2 2 | 1 2 | 116 | | 0.287132 |
| 2 2 | 2 2 | 117 | | -0.532277 |
| 3 3 | 1 2 | 136 | | 0.287132 |
| 3 3 | 2 2 | 137 | | -0.532277 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.004241 |
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.005410 |
| 1 1 1 1 | 3 2 5 4 | 87 65 | (-) 3806 | -0.004609 |
| 1 1 1 1 | 5 2 5 4 | 89 65 | (-) 3981 | -0.004770 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | 0.009226 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | -0.005334 |
| 2 1 2 1 | 1 1 2 4 | 116 64 | (+) 6734 | 0.003912 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.004184 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | -0.006194 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.012800 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | -0.004473 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.007668 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (+) 6853 | 0.004047 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (-) 6854 | -0.008350 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | 0.004252 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.012393 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.010727 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.006347 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.006313 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.003870 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (+) 6757 | -0.005614 |
| 2 1 2 1 | 2 3 2 5 | 117 87 | (+) 6873 | 0.004416 |
| 2 1 2 1 | 2 3 2 5 | 117 87 | (-) 6873 | 0.008114 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | -0.004687 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | 0.005694 |
| 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | -0.004628 |
| 2 1 2 1 | 7 3 2 5 | 122 87 | (-) 7468 | 0.003944 |
| 2 1 2 1 | 3 5 2 5 | 118 89 | (+) 6992 | -0.004103 |
| 2 1 2 1 | 3 5 2 5 | 118 89 | (-) 6992 | 0.005175 |
| 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | -0.006224 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | 0.005146 |
| 2 1 2 1 | 2 12 2 5 | 117 96 | (+) 6882 | 0.004192 |
| 3 1 3 1 | 1 1 2 4 | 136 64 | (+) 9244 | 0.003912 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.004184 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | -0.006194 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.012800 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | -0.004473 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.007668 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (+) 9383 | -0.004047 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (-) 9384 | -0.008350 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | 0.004252 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.012393 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.010727 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.006347 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.006313 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.003870 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (+) 9267 | -0.005614 |
| 3 1 3 1 | 2 3 2 5 | 137 87 | (+) 9403 | 0.004416 |
| 3 1 3 1 | 2 3 2 5 | 137 87 | (-) 9403 | 0.008114 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | -0.004687 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | 0.005694 |
| 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | -0.004628 |
| 3 1 3 1 | 7 3 2 5 | 142 87 | (-) 10098 | 0.003944 |
| 3 1 3 1 | 3 5 2 5 | 138 89 | (+) 9542 | -0.004103 |
| 3 1 3 1 | 3 5 2 5 | 138 89 | (-) 9542 | 0.005175 |
| 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | -0.006224 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | 0.005146 |
| 3 1 3 1 | 2 12 2 5 | 137 96 | (+) 9412 | 0.004192 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.010530 |
| 2 2 2 2 | 4 1 2 2 | 119 116 | (-) 7137 | 0.004479 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.015753 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.006187 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.006187 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.007054 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.007054 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.010530 |
| 3 3 3 3 | 4 1 2 2 | 139 136 | (-) 9727 | 0.004479 |
| 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | 0.004873 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004552 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.004748 |
| 1 2 2 1 | 2 1 2 4 | 73 31 | (-) 13244 | -0.004632 |
| 1 2 2 1 | 4 1 2 4 | 75 31 | (-) 13391 | 0.005083 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | 0.009106 |
| 1 2 2 1 | 3 2 2 4 | 74 32 | (-) 13318 | 0.003984 |
| 1 2 2 1 | 4 2 2 4 | 75 32 | (-) 13392 | -0.012874 |
| 1 2 2 1 | 2 1 2 5 | 73 41 | (-) 13254 | 0.005966 |
| 1 2 2 1 | 4 1 2 5 | 75 41 | (-) 13401 | -0.006584 |
| 1 2 2 1 | 5 1 2 5 | 76 41 | (-) 13476 | 0.004187 |
| 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.005756 |
| 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.010606 |
| 1 2 2 1 | 4 2 2 5 | 75 42 | (-) 13402 | 0.008850 |
| 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | -0.004363 |
| 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | -0.004125 |
| 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | 0.004085 |
| 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | -0.007267 |
| 4 2 3 1 | 1 1 2 4 | 97 31 | (-) 15272 | -0.005083 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004047 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.012874 |
| 4 2 3 1 | 1 1 2 5 | 97 41 | (-) 15282 | 0.006584 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | -0.008850 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.007267 |
| 1 1 2 2 | 4 1 2 2 | 75 72 | (-) 13432 | -0.005379 |
| 1 1 2 2 | 4 2 2 2 | 75 73 | (-) 13433 | 0.007756 |
| 1 1 2 2 | 5 4 2 2 | 76 75 | (-) 13510 | -0.004389 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.005379 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.007756 |
| 4 1 3 2 | 1 4 2 2 | 97 75 | (+) 15316 | 0.004889 |
| 4 1 3 2 | 3 4 2 2 | 99 75 | (+) 15511 | 0.008283 |
| 4 1 3 2 | 1 5 2 2 | 97 76 | (-) 15317 | -0.004389 |
| 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | -0.008283 |
| 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | 0.004873 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004552 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.004748 |
| 4 3 2 1 | 1 1 2 4 | 55 31 | (-) 17151 | -0.005083 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004047 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.012874 |
| 4 3 2 1 | 1 1 2 5 | 55 41 | (-) 17161 | 0.006584 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | -0.008850 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.007267 |
| 1 3 3 1 | 2 1 2 4 | 81 31 | (-) 18906 | -0.004632 |
| 1 3 3 1 | 4 1 2 4 | 83 31 | (-) 19069 | -0.005083 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | 0.009106 |
| 1 3 3 1 | 3 2 2 4 | 82 32 | (-) 18988 | 0.003984 |
| 1 3 3 1 | 4 2 2 4 | 83 32 | (-) 19070 | 0.012874 |
| 1 3 3 1 | 2 1 2 5 | 81 41 | (-) 18916 | 0.005966 |
| 1 3 3 1 | 4 1 2 5 | 83 41 | (-) 19079 | 0.006584 |
| 1 3 3 1 | 5 1 2 5 | 84 41 | (-) 19162 | 0.004187 |
| 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.005756 |
| 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.010606 |
| 1 3 3 1 | 4 2 2 5 | 83 42 | (-) 19080 | -0.008850 |
| 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | -0.004363 |
| 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | -0.004125 |
| 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | 0.004085 |
| 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | 0.007267 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.005379 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.007756 |
| 1 4 3 2 | 5 1 2 2 | 84 55 | (-) 19176 | 0.004389 |
| 1 1 3 3 | 4 1 2 2 | 83 80 | (-) 19118 | 0.005379 |
| 1 1 3 3 | 4 2 2 2 | 83 81 | (-) 19119 | -0.007756 |
| 1 1 3 3 | 5 4 2 2 | 84 83 | (-) 19204 | 0.004389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.003729
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= 0.575404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554168 15.079691
2 0.575392 15.657218
Converged root to diff. 0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.406905416146742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8060 %
Double Excitation Contribution (+/-): 0.2860 % / 0.9080 %
||T1||/||T2|| : 9.0966
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 | | 0.707042 |
| 2 2 | 1 2 | 116 | | -0.442729 |
| 3 3 | 1 2 | 136 | | -0.442729 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.025851 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.025647 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.024989 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.025647 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.024989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5198 %
Double Excitation Contribution (+/-): 0.3107 % / 1.1695 %
||T1||/||T2|| : 8.1582
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 | | 0.644397 |
| 2 2 | 1 2 | 116 | | 0.459116 |
| 2 2 | 2 2 | 117 | | 0.228189 |
| 3 3 | 1 2 | 136 | | 0.459116 |
| 3 3 | 2 2 | 137 | | 0.228189 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.024537 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.026542 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.026542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198514
Printed all double excitations greater than 0.024333
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.554168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554201 15.080582
Converged root to diff. -0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.428096368036961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8086 %
Double Excitation Contribution (+/-): 0.2853 % / 0.9062 %
||T1||/||T2|| : 9.1067
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 | | 0.707093 |
| 2 2 | 1 2 | 116 | | -0.442707 |
| 3 3 | 1 2 | 136 | | -0.442707 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.025817 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.025594 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.024957 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.025594 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.024957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021831
*******************************************************************************
--------------------------
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= 0.593416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3899522531 10.6111405830
2 0.4894258571 13.3179550400
3 0.5913640190 16.0918335295
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.592345338630707
@@ 2 2 -459.492871734636594
@@ 2 3 -459.390933572724123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7786 %
Double Excitation Contribution : 4.2214 %
||T1||/||T2|| : 4.7633
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 | | 0.969611 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.093273 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.069491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195733
Printed all double excitations greater than 0.041092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2647 %
Double Excitation Contribution : 3.7353 %
||T1||/||T2|| : 5.0766
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 | | 0.921085 |
| 1 2 | 3 2 | 74 | | 0.255415 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.051462 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.061296 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.041642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196229
Printed all double excitations greater than 0.038654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3404 %
Double Excitation Contribution : 4.6596 %
||T1||/||T2|| : 4.5234
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 | | -0.279925 |
| 1 2 | 3 2 | 74 | | 0.920087 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.083500 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.052012 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.045394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195285
Printed all double excitations greater than 0.043172
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= 0.591364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389953 10.611163
2 0.489428 13.318005
3 0.591365 16.091869
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.390932261281137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7786 %
Double Excitation Contribution : 4.2214 %
||T1||/||T2|| : 4.7633
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 | | 0.969611 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.093273 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.069491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195733
Printed all double excitations greater than 0.041092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2647 %
Double Excitation Contribution : 3.7353 %
||T1||/||T2|| : 5.0766
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 | | 0.921086 |
| 1 2 | 3 2 | 74 | | 0.255413 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.051462 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.061296 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.041642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196229
Printed all double excitations greater than 0.038654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3404 %
Double Excitation Contribution : 4.6596 %
||T1||/||T2|| : 4.5234
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 | | -0.279922 |
| 1 2 | 3 2 | 74 | | 0.920088 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.083500 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.052012 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.045394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195285
Printed all double excitations greater than 0.043172
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= 0.489428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390047 10.613732
2 0.489537 13.320982
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= 0.489537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390047 10.613730
2 0.489537 13.320979
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.492760602277713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8059 %
Double Excitation Contribution : 4.1941 %
||T1||/||T2|| : 4.7794
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 | | 0.969752 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.092834 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.069043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195761
Printed all double excitations greater than 0.040959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2775 %
Double Excitation Contribution : 3.7225 %
||T1||/||T2|| : 5.0857
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 | | 0.921167 |
| 1 2 | 3 2 | 74 | | 0.255398 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.051281 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.061105 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.041440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196242
Printed all double excitations greater than 0.038587
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390137 10.616155
Converged root to diff. -0.000089 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.592161065198525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8299 %
Double Excitation Contribution : 4.1701 %
||T1||/||T2|| : 4.7937
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 | | 0.969873 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.092448 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.068646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195785
Printed all double excitations greater than 0.040842
*******************************************************************************
--------------------------
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= 0.577543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3800110167 10.3406257805
2 0.4476818749 12.1820435017
3 0.5760507664 15.6751387276
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.602286575003177
@@ 2 2 -459.534615716846133
@@ 2 3 -459.406246825392770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7784 %
Double Excitation Contribution (+/-): 0.2733 % / 0.9483 %
||T1||/||T2|| : 8.9924
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 | | 0.977993 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.039398 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.026404 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.035350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1829 %
Double Excitation Contribution (+/-): 0.1383 % / 0.6788 %
||T1||/||T2|| : 11.0175
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 | | 0.892037 |
| 1 2 | 3 2 | 74 | | 0.362509 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.025346 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.018781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7799 %
Double Excitation Contribution (+/-): 0.2327 % / 0.9874 %
||T1||/||T2|| : 8.9977
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 | | -0.387532 |
| 1 2 | 3 2 | 74 | | 0.897335 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.027275 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.026554 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022652 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.025603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022092
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= 0.576051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380010 10.340602
2 0.447682 12.182056
3 0.576050 15.675128
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.406247226813775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7784 %
Double Excitation Contribution (+/-): 0.2733 % / 0.9483 %
||T1||/||T2|| : 8.9924
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 | | 0.977993 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.039398 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.026404 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.035350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1829 %
Double Excitation Contribution (+/-): 0.1383 % / 0.6788 %
||T1||/||T2|| : 11.0175
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 | | 0.892038 |
| 1 2 | 3 2 | 74 | | 0.362508 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.025346 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.018781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7799 %
Double Excitation Contribution (+/-): 0.2327 % / 0.9874 %
||T1||/||T2|| : 8.9977
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 | | -0.387529 |
| 1 2 | 3 2 | 74 | | 0.897336 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.027275 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.026554 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022652 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.025603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022092
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= 0.447682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380112 10.343376
2 0.447789 12.184963
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= 0.447789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380112 10.343377
2 0.447789 12.184962
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.534508469775119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7887 %
Double Excitation Contribution (+/-): 0.2706 % / 0.9407 %
||T1||/||T2|| : 9.0307
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 | | 0.978044 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.039161 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.026162 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.035075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1860 %
Double Excitation Contribution (+/-): 0.1376 % / 0.6764 %
||T1||/||T2|| : 11.0383
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 | | 0.892072 |
| 1 2 | 3 2 | 74 | | 0.362497 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.025257 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.018694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018045
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380165 10.344824
Converged root to diff. -0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.602132284018580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7934 %
Double Excitation Contribution (+/-): 0.2693 % / 0.9373 %
||T1||/||T2|| : 9.0484
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 | | 0.978068 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.039057 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.026061 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.034959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021970
*******************************************************************************
--------------------------
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= 0.593416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3899522531 10.6111405830
2 0.4894258571 13.3179550400
3 0.5913640190 16.0918335295
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.592345338630651
@@ 3 2 -459.492871734636594
@@ 3 3 -459.390933572724180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7786 %
Double Excitation Contribution : 4.2214 %
||T1||/||T2|| : 4.7633
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 | | 0.969611 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.069491 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.093273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195733
Printed all double excitations greater than 0.041092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2647 %
Double Excitation Contribution : 3.7353 %
||T1||/||T2|| : 5.0766
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 | | 0.921085 |
| 1 3 | 3 2 | 82 | | 0.255415 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.041642 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.061296 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.051462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196229
Printed all double excitations greater than 0.038654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3404 %
Double Excitation Contribution : 4.6596 %
||T1||/||T2|| : 4.5234
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 | | -0.279925 |
| 1 3 | 3 2 | 82 | | 0.920087 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.045394 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.052012 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.083500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195285
Printed all double excitations greater than 0.043172
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= 0.591364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389953 10.611163
2 0.489428 13.318005
3 0.591365 16.091869
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.390932261281137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7786 %
Double Excitation Contribution : 4.2214 %
||T1||/||T2|| : 4.7633
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 | | 0.969611 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.069491 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.093273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195733
Printed all double excitations greater than 0.041092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2647 %
Double Excitation Contribution : 3.7353 %
||T1||/||T2|| : 5.0766
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 | | 0.921086 |
| 1 3 | 3 2 | 82 | | 0.255413 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.041642 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.061296 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.051462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196229
Printed all double excitations greater than 0.038654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3404 %
Double Excitation Contribution : 4.6596 %
||T1||/||T2|| : 4.5234
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 | | -0.279922 |
| 1 3 | 3 2 | 82 | | 0.920088 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.045394 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.052012 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.083500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195285
Printed all double excitations greater than 0.043172
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= 0.489428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390047 10.613732
2 0.489537 13.320982
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= 0.489537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390047 10.613730
2 0.489537 13.320979
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.492760602277713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8059 %
Double Excitation Contribution : 4.1941 %
||T1||/||T2|| : 4.7794
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 | | 0.969752 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.069043 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.092834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195761
Printed all double excitations greater than 0.040959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2775 %
Double Excitation Contribution : 3.7225 %
||T1||/||T2|| : 5.0857
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 | | 0.921167 |
| 1 3 | 3 2 | 82 | | 0.255398 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.041440 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.061105 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.051281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196242
Printed all double excitations greater than 0.038587
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390137 10.616155
Converged root to diff. -0.000089 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.592161065198525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8299 %
Double Excitation Contribution : 4.1701 %
||T1||/||T2|| : 4.7937
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 | | 0.969873 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.068646 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.092448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195785
Printed all double excitations greater than 0.040842
*******************************************************************************
--------------------------
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= 0.577543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3800110167 10.3406257805
2 0.4476818749 12.1820435017
3 0.5760507664 15.6751387276
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.602286575003177
@@ 3 2 -459.534615716846133
@@ 3 3 -459.406246825392770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7784 %
Double Excitation Contribution (+/-): 0.2733 % / 0.9483 %
||T1||/||T2|| : 8.9924
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 | | 0.977993 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.035350 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.039398 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.026404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1829 %
Double Excitation Contribution (+/-): 0.1383 % / 0.6788 %
||T1||/||T2|| : 11.0175
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 | | 0.892037 |
| 1 3 | 3 2 | 82 | | 0.362509 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.018781 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.025346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7799 %
Double Excitation Contribution (+/-): 0.2327 % / 0.9874 %
||T1||/||T2|| : 8.9977
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 | | -0.387532 |
| 1 3 | 3 2 | 82 | | 0.897335 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022652 |
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.025603 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.026554 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.027275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022092
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= 0.576051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380010 10.340602
2 0.447682 12.182056
3 0.576050 15.675128
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.406247226813775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7784 %
Double Excitation Contribution (+/-): 0.2733 % / 0.9483 %
||T1||/||T2|| : 8.9924
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 | | 0.977993 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.035350 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.039398 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.026404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1829 %
Double Excitation Contribution (+/-): 0.1383 % / 0.6788 %
||T1||/||T2|| : 11.0175
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 | | 0.892038 |
| 1 3 | 3 2 | 82 | | 0.362508 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.018781 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.025346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7799 %
Double Excitation Contribution (+/-): 0.2327 % / 0.9874 %
||T1||/||T2|| : 8.9977
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 | | -0.387529 |
| 1 3 | 3 2 | 82 | | 0.897336 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022652 |
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.025603 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.026554 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.027275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022092
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= 0.447682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380112 10.343376
2 0.447789 12.184963
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= 0.447789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380112 10.343377
2 0.447789 12.184962
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.534508469775119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7887 %
Double Excitation Contribution (+/-): 0.2706 % / 0.9407 %
||T1||/||T2|| : 9.0307
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 | | 0.978044 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.035075 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.039161 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.026162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1860 %
Double Excitation Contribution (+/-): 0.1376 % / 0.6764 %
||T1||/||T2|| : 11.0383
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 | | 0.892072 |
| 1 3 | 3 2 | 82 | | 0.362497 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.018694 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.025257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018045
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380165 10.344824
Converged root to diff. -0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.602132284018580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7934 %
Double Excitation Contribution (+/-): 0.2693 % / 0.9373 %
||T1||/||T2|| : 9.0484
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 | | 0.978068 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.034959 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.039057 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.026061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021970
*******************************************************************************
--------------------------
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= 0.665466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6107384602 16.6190388935
2 0.6133810695 16.6909479506
3 0.6648842821 18.0924216558
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.371559131499225
@@ 4 2 -459.368916522194411
@@ 4 3 -459.317413309628364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6690 %
Double Excitation Contribution : 4.3310 %
||T1||/||T2|| : 4.6999
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 | | 0.687966 |
| 3 2 | 1 2 | 31 | | 0.687966 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060939 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052453 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060939 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195621
Printed all double excitations greater than 0.041622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8923 %
Double Excitation Contribution : 4.1077 %
||T1||/||T2|| : 4.8316
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 | | -0.685022 |
| 3 2 | 1 2 | 31 | | 0.685022 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049589 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049589 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049589 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195849
Printed all double excitations greater than 0.040535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2488 %
Double Excitation Contribution : 3.7512 %
||T1||/||T2|| : 5.0654
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 | | 0.686947 |
| 3 2 | 2 2 | 32 | | -0.686947 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009679 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009679 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.009825 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.009825 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.014647 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.009531 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.034810 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.015012 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009690 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.034810 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009690 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.016974 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | -0.014906 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.029103 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.008662 |
| 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | -0.007975 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.019351 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.029103 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.019351 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.034810 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.029103 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009690 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.019351 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.014647 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.016974 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.009531 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | 0.014906 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.034810 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.029103 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.015012 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.008662 |
| 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | 0.007975 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009690 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.019351 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.008574 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.015604 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.016089 |
| 1 1 3 2 | 17 10 1 2 | 75 81 | 8075 | 0.008574 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.008574 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.015604 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.015604 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | 8273 | 0.008574 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.015604 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.016089 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.016089 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.016089 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.023363 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.023363 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.014561 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | 14633 | -0.007907 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.018073 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.013306 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008640 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.012120 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.022332 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.012147 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.008725 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.017741 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.010976 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.022332 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.011193 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.012147 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.023214 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.010632 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.018073 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | -0.008111 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.023363 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.022332 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.012147 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.008725 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.012117 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.023885 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.017815 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.018073 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010522 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.010928 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | -0.010694 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | -0.012821 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.018073 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.008725 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.017741 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.012117 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.023363 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.014561 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.008725 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.010976 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.022332 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.011193 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.012147 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | 17513 | 0.007907 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.018073 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.010928 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | 0.010694 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | 0.012821 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.018073 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.012120 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.023885 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.017815 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.018073 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010522 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.023214 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.010632 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.013306 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008640 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.018073 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | 0.008111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.196213
Printed all double excitations greater than 0.007747
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= 0.664884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610739 16.619053
2 0.613381 16.690959
3 0.664885 18.092435
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.317412836615915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6690 %
Double Excitation Contribution : 4.3310 %
||T1||/||T2|| : 4.6999
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 | | 0.687966 |
| 3 2 | 1 2 | 31 | | 0.687966 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060939 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052453 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060939 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195621
Printed all double excitations greater than 0.041622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8923 %
Double Excitation Contribution : 4.1077 %
||T1||/||T2|| : 4.8316
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 | | -0.685022 |
| 3 2 | 1 2 | 31 | | 0.685022 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049589 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049589 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049589 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195849
Printed all double excitations greater than 0.040535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2488 %
Double Excitation Contribution : 3.7512 %
||T1||/||T2|| : 5.0654
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 | | 0.686947 |
| 3 2 | 2 2 | 32 | | -0.686947 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009679 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009679 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.009825 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.009825 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.014647 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.009531 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.034810 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.015012 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009690 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.034810 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009690 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.016974 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | -0.014906 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.029103 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.008662 |
| 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | -0.007975 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.019351 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.029103 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.019351 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.034810 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.029103 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009690 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.019351 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.014647 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.016974 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.009531 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | 0.014906 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.034810 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.029103 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.015012 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.008662 |
| 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | 0.007975 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009690 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.019351 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.008574 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.015604 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.016089 |
| 1 1 3 2 | 17 10 1 2 | 75 81 | 8075 | 0.008574 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.008574 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.015604 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.015604 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | 8273 | 0.008574 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.015604 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.016089 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.016089 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.016089 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.023363 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.023363 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.014561 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | 14633 | -0.007907 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.018073 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.013306 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008640 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.012120 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.022332 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.012147 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.008725 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.017741 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.010976 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.022332 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.011193 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.012147 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.023214 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.010632 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.018073 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | -0.008111 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.023363 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.022332 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.012147 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.008725 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.012117 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.023885 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.017815 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.018073 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010522 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.010928 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | -0.010694 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | -0.012821 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.018073 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.008725 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.017741 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.012117 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.023363 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.014561 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.008725 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.010976 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.022332 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.011193 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.012147 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | 17513 | 0.007907 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.018073 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.010928 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | 0.010694 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | 0.012821 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.018073 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.012120 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.023885 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.017815 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.018073 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010522 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.023214 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.010632 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.013306 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008640 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.018073 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | 0.008111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.196213
Printed all double excitations greater than 0.007747
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= 0.613381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610798 16.620663
2 0.613432 16.692346
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.368865160842063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6807 %
Double Excitation Contribution : 4.3193 %
||T1||/||T2|| : 4.7066
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 | | 0.688009 |
| 3 2 | 1 2 | 31 | | 0.688009 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060859 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052350 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060859 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195633
Printed all double excitations greater than 0.041566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9015 %
Double Excitation Contribution : 4.0985 %
||T1||/||T2|| : 4.8373
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 | | -0.685057 |
| 3 2 | 1 2 | 31 | | 0.685057 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049506 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049506 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049506 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195859
Printed all double excitations greater than 0.040490
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.610798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610800 16.620725
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.371497185340786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6807 %
Double Excitation Contribution : 4.3193 %
||T1||/||T2|| : 4.7066
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 | | 0.688009 |
| 3 2 | 1 2 | 31 | | 0.688009 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060859 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052350 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060859 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195633
Printed all double excitations greater than 0.041566
*******************************************************************************
--------------------------
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= 0.635687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5936224427 16.1532883632
2 0.6148822278 16.7317965435
3 0.6356358740 17.2965319853
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.388675149069911
@@ 4 2 -459.367415363981365
@@ 4 3 -459.346661717733070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0054 %
Double Excitation Contribution (+/-): 0.1701 % / 0.8246 %
||T1||/||T2|| : 9.9770
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 | | 0.691015 |
| 3 2 | 1 2 | 31 | | 0.691015 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.023034 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.023034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199003
Printed all double excitations greater than 0.019946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7349 %
Double Excitation Contribution (+/-): 0.1905 % / 1.0746 %
||T1||/||T2|| : 8.8343
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 | | -0.697362 |
| 3 2 | 1 2 | 31 | | 0.697362 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029043 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2251 %
Double Excitation Contribution (+/-): 0.1206 % / 0.6543 %
||T1||/||T2|| : 11.3156
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 | | 0.689898 |
| 3 2 | 2 2 | 32 | | 0.689898 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.004984 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.004984 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005614 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005614 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.007028 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | -0.007349 |
| 1 2 3 1 | 21 2 1 4 | 79 32 | (-) 3179 | 0.003793 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.004415 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.017378 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.004804 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.005489 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | 0.005237 |
| 1 2 3 1 | 21 2 1 5 | 79 42 | (-) 4179 | 0.005151 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.004520 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.013467 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.009012 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.004415 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.017378 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.004520 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.013467 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.004804 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.009012 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.007028 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.005489 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | -0.007349 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.005237 |
| 3 1 1 2 | 2 16 4 2 | 32 87 | (-) 8632 | -0.003793 |
| 3 1 1 2 | 2 16 5 2 | 42 87 | (-) 8642 | -0.005151 |
| 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | -0.005281 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003525 |
| 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004801 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003525 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | -0.003910 |
| 1 1 3 2 | 17 10 1 2 | 75 81 | (-) 8075 | -0.004449 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.008356 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.004089 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | -0.003910 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.005394 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | (-) 8273 | -0.004449 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.006700 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.008356 |
| 1 1 3 2 | 19 12 1 2 | 77 83 | (-) 8277 | 0.003827 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.008109 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | -0.004005 |
| 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | -0.003572 |
| 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004801 |
| 1 1 3 2 | 17 14 1 2 | 75 85 | (-) 8475 | 0.003827 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | 0.005932 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.008109 |
| 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.004407 |
| 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | 0.003525 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | 0.004005 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003607 |
| 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | -0.005281 |
| 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | -0.003572 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | -0.006324 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | -0.012175 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.007371 |
| 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | 0.003899 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005997 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | -0.003977 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.009149 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.006374 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004452 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.004854 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.004520 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.003994 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.005226 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005985 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.004507 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.011580 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.005679 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.006236 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.009033 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | -0.005476 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.003951 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | -0.004315 |
| 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | 0.003547 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.004525 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.004125 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.007825 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.005900 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.013297 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.005635 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005793 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.003923 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.005446 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003662 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.005420 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (+) 14729 | 0.003597 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | -0.006465 |
| 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | 0.003547 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.004854 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.004520 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.005900 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | 0.006324 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.012175 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.007371 |
| 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | -0.003899 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.004525 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.007825 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.003994 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.005226 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005985 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.004507 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.011580 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.005679 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.006236 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.004125 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | -0.003977 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.009149 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.003923 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.005446 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003662 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.005420 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (+) 17629 | 0.003597 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | -0.006465 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004452 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.013297 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.005635 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005793 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005997 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.009033 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | -0.005476 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.003951 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.006374 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | -0.004315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.003521
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= 0.635636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593622 16.153289
2 0.614882 16.731797
3 0.635636 17.296533
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.346661698320588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0054 %
Double Excitation Contribution (+/-): 0.1701 % / 0.8246 %
||T1||/||T2|| : 9.9770
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 | | 0.691016 |
| 3 2 | 1 2 | 31 | | 0.691016 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.023034 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.023034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199003
Printed all double excitations greater than 0.019946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7349 %
Double Excitation Contribution (+/-): 0.1905 % / 1.0746 %
||T1||/||T2|| : 8.8343
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 | | -0.697362 |
| 3 2 | 1 2 | 31 | | 0.697362 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029043 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2251 %
Double Excitation Contribution (+/-): 0.1206 % / 0.6543 %
||T1||/||T2|| : 11.3156
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 | | 0.689898 |
| 3 2 | 2 2 | 32 | | 0.689898 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.004984 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.004984 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005614 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005614 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.007028 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | -0.007349 |
| 1 2 3 1 | 21 2 1 4 | 79 32 | (-) 3179 | 0.003793 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.004415 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.017378 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.004804 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.005489 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | 0.005237 |
| 1 2 3 1 | 21 2 1 5 | 79 42 | (-) 4179 | 0.005151 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.004520 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.013467 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.009012 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.004415 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.017378 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.004520 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.013467 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.004804 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.009012 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.007028 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.005489 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | -0.007349 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.005237 |
| 3 1 1 2 | 2 16 4 2 | 32 87 | (-) 8632 | -0.003793 |
| 3 1 1 2 | 2 16 5 2 | 42 87 | (-) 8642 | -0.005151 |
| 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | -0.005281 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003525 |
| 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004801 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003525 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | -0.003910 |
| 1 1 3 2 | 17 10 1 2 | 75 81 | (-) 8075 | -0.004449 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.008356 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.004089 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | -0.003910 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.005394 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | (-) 8273 | -0.004449 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.006700 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.008356 |
| 1 1 3 2 | 19 12 1 2 | 77 83 | (-) 8277 | 0.003827 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.008109 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | -0.004005 |
| 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | -0.003572 |
| 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004801 |
| 1 1 3 2 | 17 14 1 2 | 75 85 | (-) 8475 | 0.003827 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | 0.005932 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.008109 |
| 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.004407 |
| 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | 0.003525 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | 0.004005 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003607 |
| 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | -0.005281 |
| 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | -0.003572 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | -0.006324 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | -0.012175 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.007371 |
| 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | 0.003899 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005997 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | -0.003977 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.009149 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.006374 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004452 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.004854 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.004520 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.003994 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.005226 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005985 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.004507 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.011580 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.005679 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.006236 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.009033 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | -0.005476 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.003951 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | -0.004315 |
| 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | 0.003547 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.004525 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.004125 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.007825 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.005900 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.013297 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.005635 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005793 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.003923 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.005446 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003662 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.005420 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (+) 14729 | 0.003597 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | -0.006465 |
| 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | 0.003547 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.004854 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.004520 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.005900 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | 0.006324 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.012175 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.007371 |
| 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | -0.003899 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.004525 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.007825 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.003994 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.005226 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005985 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.004507 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.011580 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.005679 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.006236 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.004125 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | -0.003977 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.009149 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.003923 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.005446 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003662 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.005420 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (+) 17629 | 0.003597 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | -0.006465 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004452 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.013297 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.005635 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005793 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005997 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.009033 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | -0.005476 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.003951 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.006374 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | -0.004315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.003521
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= 0.614882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593625 16.153346
2 0.614883 16.731829
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.367414154419066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0054 %
Double Excitation Contribution (+/-): 0.1701 % / 0.8246 %
||T1||/||T2|| : 9.9770
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 | | 0.691016 |
| 3 2 | 1 2 | 31 | | 0.691016 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.023034 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.023034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199003
Printed all double excitations greater than 0.019946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7349 %
Double Excitation Contribution (+/-): 0.1905 % / 1.0746 %
||T1||/||T2|| : 8.8343
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 | | -0.697362 |
| 3 2 | 1 2 | 31 | | 0.697362 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029043 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022495
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.593625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593659 16.154279
Converged root to diff. -0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.388638739856788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0071 %
Double Excitation Contribution (+/-): 0.1697 % / 0.8231 %
||T1||/||T2|| : 9.9859
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 | | 0.691023 |
| 3 2 | 1 2 | 31 | | 0.691023 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022999 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.019929
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.7091848234
Total MP2 energy: -459.9562659021
Total CC2 energy: -459.9570175711
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5830513 | 15.86563 | 127964.959 | 96.14 |
| ^1A1 | 2 | 0.6175546 | 16.80451 | 135537.557 | 98.00 |
| ^1A1 | 3 | 0.6624230 | 18.02545 | 145385.045 | 97.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5583824 | 15.19436 | 122550.760 | 99.37 |
| ^3A1 | 2 | 0.5819978 | 15.83696 | 127733.744 | 99.03 |
| ^3A1 | 3 | 0.5965695 | 16.23348 | 130931.875 | 99.47 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3936424 | 10.71155 | 86394.518 | 97.24 |
| ^1B1 | 2 | 0.4951843 | 13.47465 | 108680.393 | 97.79 |
| ^1B1 | 3 | 0.5986827 | 16.29099 | 131395.665 | 97.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3831582 | 10.42626 | 84093.495 | 99.16 |
| ^3B1 | 2 | 0.4512212 | 12.27835 | 99031.616 | 99.48 |
| ^3B1 | 3 | 0.5815991 | 15.82612 | 127646.253 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3936424 | 10.71155 | 86394.518 | 97.24 |
| ^1B2 | 2 | 0.4951843 | 13.47465 | 108680.393 | 97.79 |
| ^1B2 | 3 | 0.5986827 | 16.29099 | 131395.665 | 97.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3831582 | 10.42626 | 84093.495 | 99.16 |
| ^3B2 | 2 | 0.4512212 | 12.27835 | 99031.616 | 99.48 |
| ^3B2 | 3 | 0.5815991 | 15.82612 | 127646.253 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6175547 | 16.80452 | 135537.579 | 97.58 |
| ^1A2 | 2 | 0.6202776 | 16.87861 | 136135.207 | 97.70 |
| ^1A2 | 3 | 0.6728973 | 18.31047 | 147683.882 | 97.95 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5980813 | 16.27462 | 131263.668 | 99.38 |
| ^3A2 | 2 | 0.6220888 | 16.92790 | 136532.710 | 99.28 |
| ^3A2 | 3 | 0.6398842 | 17.41213 | 140438.339 | 99.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.3739663133
2 ^1A1 -459.3394630146
3 ^1A1 -459.2945945600
1 ^3A1 -459.3986352171
2 ^3A1 -459.3750198036
3 ^3A1 -459.3604480455
1 ^1B1 -459.5633751783
2 ^1B1 -459.4618332619
3 ^1B1 -459.3583348670
1 ^3B1 -459.5738594130
2 ^3B1 -459.5057963234
3 ^3B1 -459.3754184418
1 ^1B2 -459.5633751783
2 ^1B2 -459.4618332619
3 ^1B2 -459.3583348670
1 ^3B2 -459.5738594130
2 ^3B2 -459.5057963234
3 ^3B2 -459.3754184418
1 ^1A2 -459.3394629150
2 ^1A2 -459.3367399228
3 ^1A2 -459.2841202870
1 ^3A2 -459.3589362858
2 ^3A2 -459.3349287639
3 ^3A2 -459.3171334116
Total SCF energy: -459.7091848234
Total RSTAR energy: -459.9570175711
Total CCSD energy: -459.9742989738
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5763453 | 15.68315 | 126493.176 | 94.39 |
| ^1A1 | 2 | 0.6126555 | 16.67120 | 134462.334 | 96.93 |
| ^1A1 | 3 | 0.6546139 | 17.81295 | 143671.142 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5553228 | 15.11110 | 121879.269 | 99.05 |
| ^3A1 | 2 | 0.5768966 | 15.69816 | 126614.168 | 98.76 |
| ^3A1 | 3 | 0.5927788 | 16.13033 | 130099.901 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3919582 | 10.66572 | 86024.871 | 96.45 |
| ^1B1 | 2 | 0.4908332 | 13.35625 | 107725.435 | 96.66 |
| ^1B1 | 3 | 0.5934163 | 16.14768 | 130239.833 | 95.99 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3815981 | 10.38381 | 83751.103 | 98.98 |
| ^3B1 | 2 | 0.4482277 | 12.19690 | 98374.610 | 99.27 |
| ^3B1 | 3 | 0.5775434 | 15.71576 | 126756.133 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3919582 | 10.66572 | 86024.871 | 96.45 |
| ^1B2 | 2 | 0.4908332 | 13.35625 | 107725.435 | 96.66 |
| ^1B2 | 3 | 0.5934163 | 16.14768 | 130239.833 | 95.99 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3815981 | 10.38381 | 83751.103 | 98.98 |
| ^3B2 | 2 | 0.4482277 | 12.19690 | 98374.610 | 99.27 |
| ^3B2 | 3 | 0.5775434 | 15.71576 | 126756.133 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6126554 | 16.67120 | 134462.315 | 96.27 |
| ^1A2 | 2 | 0.6151181 | 16.73822 | 135002.820 | 96.46 |
| ^1A2 | 3 | 0.6654657 | 18.10824 | 146052.848 | 96.57 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5949792 | 16.19021 | 130582.845 | 99.14 |
| ^3A2 | 2 | 0.6163584 | 16.77197 | 135275.042 | 98.93 |
| ^3A2 | 3 | 0.6356874 | 17.29793 | 139517.261 | 99.30 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.3979536518
2 ^1A1 -459.3616434952
3 ^1A1 -459.3196850807
1 ^3A1 -459.4189761572
2 ^3A1 -459.3974023699
3 ^3A1 -459.3815202044
1 ^1B1 -459.5823408187
2 ^1B1 -459.4834657699
3 ^1B1 -459.3808826267
1 ^3B1 -459.5927008688
2 ^3B1 -459.5260712667
3 ^3B1 -459.3967555322
1 ^1B2 -459.5823408187
2 ^1B2 -459.4834657699
3 ^1B2 -459.3808826267
1 ^3B2 -459.5927008688
2 ^3B2 -459.5260712667
3 ^3B2 -459.3967555322
1 ^1A2 -459.3616435820
2 ^1A2 -459.3591808584
3 ^1A2 -459.3088332270
1 ^3A2 -459.3793197479
2 ^3A2 -459.3579405255
3 ^3A2 -459.3386115542
Total SCF energy: -459.7091848234
Total RSTAR energy: -459.9742989738
Total CC3 energy: -459.9822975917
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5736612 | 15.61011 | 125904.073 | 93.03 |
| ^1A1 | 2 | 0.6108033 | 16.62080 | 134055.825 | 96.45 |
| ^1A1 | 3 | 0.6526466 | 17.75942 | 143239.370 | 94.54 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5542012 | 15.08058 | 121633.108 | 98.81 |
| ^3A1 | 2 | 0.5753922 | 15.65722 | 126283.984 | 98.52 |
| ^3A1 | 3 | 0.5923186 | 16.11781 | 129998.897 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3901365 | 10.61615 | 85625.070 | 95.83 |
| ^1B1 | 2 | 0.4895370 | 13.32098 | 107440.949 | 96.28 |
| ^1B1 | 3 | 0.5913653 | 16.09187 | 129789.687 | 95.34 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3801653 | 10.34482 | 83436.640 | 98.79 |
| ^3B1 | 2 | 0.4477891 | 12.18496 | 98278.352 | 99.19 |
| ^3B1 | 3 | 0.5760504 | 15.67513 | 126428.440 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3901365 | 10.61615 | 85625.070 | 95.83 |
| ^1B2 | 2 | 0.4895370 | 13.32098 | 107440.949 | 96.28 |
| ^1B2 | 3 | 0.5913653 | 16.09187 | 129789.687 | 95.34 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3801653 | 10.34482 | 83436.640 | 98.79 |
| ^3B2 | 2 | 0.4477891 | 12.18496 | 98278.352 | 99.19 |
| ^3B2 | 3 | 0.5760504 | 15.67513 | 126428.440 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6108004 | 16.62072 | 134055.193 | 95.68 |
| ^1A2 | 2 | 0.6134324 | 16.69235 | 134632.855 | 95.90 |
| ^1A2 | 3 | 0.6648848 | 18.09243 | 145925.335 | 96.25 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5936589 | 16.15428 | 130293.056 | 99.01 |
| ^3A2 | 2 | 0.6148834 | 16.73183 | 134951.314 | 98.73 |
| ^3A2 | 3 | 0.6356359 | 17.29653 | 139505.952 | 99.23 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.4086364182
2 ^1A1 -459.3714943061
3 ^1A1 -459.3296509967
1 ^3A1 -459.4280963680
2 ^3A1 -459.4069054161
3 ^3A1 -459.3899790298
1 ^1B1 -459.5921610652
2 ^1B1 -459.4927606023
3 ^1B1 -459.3909322613
1 ^3B1 -459.6021322840
2 ^3B1 -459.5345084698
3 ^3B1 -459.4062472268
1 ^1B2 -459.5921610652
2 ^1B2 -459.4927606023
3 ^1B2 -459.3909322613
1 ^3B2 -459.6021322840
2 ^3B2 -459.5345084698
3 ^3B2 -459.4062472268
1 ^1A2 -459.3714971853
2 ^1A2 -459.3688651608
3 ^1A2 -459.3174128366
1 ^3A2 -459.3886387399
2 ^3A2 -459.3674141544
3 ^3A2 -459.3466616983
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 3812.229 966.224
Date and time (Linux) : Thu Jan 16 09:22:52 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 3 minutes 33 seconds
Total wall time used in DALTON: 16 minutes 6 seconds
Date and time (Linux) : Thu Jan 16 09:22:52 2020
Host name : nazare094.cluster
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