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BSE-PES/Data/diatomics/HCl/QZ/hcl_hcl-35.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 19:40:23 2020
Host name : nazare076.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ
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-pVQZ
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 3.500
*******************************************************************
*********** 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-pVQZ"
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-pVQZ"
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 0.09804650 Isotope 1
1 : 0.00000000 0.00000000 -3.40195350 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-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 139 109
----------------------------------------------------------------------
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 -3.4019534961
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0980465039
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.852120 0.000000
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.360345 0.000000 1.000000 0.000000
IC 3.360345 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 150395.00 MHz ( 5.016637 cm-1)
@ Nuclear repulsion energy : 4.857142857143 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 48 25 25 11
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H s 4
5 H pz 7
6 H pz 10
7 H pz 13
8 H dxx 14
9 H dyy 17
10 H dzz 19
11 H dxx 20
12 H dyy 23
13 H dzz 25
14 H fxxz 28
15 H fyyz 33
16 H fzzz 35
17 Cl s 36
18 Cl s 37
19 Cl s 38
20 Cl s 39
21 Cl s 40
22 Cl s 41
23 Cl pz 44
24 Cl pz 47
25 Cl pz 50
26 Cl pz 53
27 Cl pz 56
28 Cl dxx 57
29 Cl dyy 60
30 Cl dzz 62
31 Cl dxx 63
32 Cl dyy 66
33 Cl dzz 68
34 Cl dxx 69
35 Cl dyy 72
36 Cl dzz 74
37 Cl fxxz 77
38 Cl fyyz 82
39 Cl fzzz 84
40 Cl fxxz 87
41 Cl fyyz 92
42 Cl fzzz 94
43 Cl g500 95
44 Cl g500 98
45 Cl g500 100
46 Cl g500 105
47 Cl g500 107
48 Cl g500 109
Symmetry B1 ( 2)
49 H px 5
50 H px 8
51 H px 11
52 H dxz 16
53 H dxz 22
54 H fxxx 26
55 H fxyy 29
56 H fxzz 31
57 Cl px 42
58 Cl px 45
59 Cl px 48
60 Cl px 51
61 Cl px 54
62 Cl dxz 59
63 Cl dxz 65
64 Cl dxz 71
65 Cl fxxx 75
66 Cl fxyy 78
67 Cl fxzz 80
68 Cl fxxx 85
69 Cl fxyy 88
70 Cl fxzz 90
71 Cl g500 97
72 Cl g500 102
73 Cl g500 104
Symmetry B2 ( 3)
74 H py 6
75 H py 9
76 H py 12
77 H dyz 18
78 H dyz 24
79 H fxxy 27
80 H fyyy 32
81 H fyzz 34
82 Cl py 43
83 Cl py 46
84 Cl py 49
85 Cl py 52
86 Cl py 55
87 Cl dyz 61
88 Cl dyz 67
89 Cl dyz 73
90 Cl fxxy 76
91 Cl fyyy 81
92 Cl fyzz 83
93 Cl fxxy 86
94 Cl fyyy 91
95 Cl fyzz 93
96 Cl g500 99
97 Cl g500 106
98 Cl g500 108
Symmetry A2 ( 4)
99 H dxy 15
100 H dxy 21
101 H fxyz 30
102 Cl dxy 58
103 Cl dxy 64
104 Cl dxy 70
105 Cl fxyz 79
106 Cl fxyz 89
107 Cl g500 96
108 Cl g500 101
109 Cl g500 103
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -1.73516293 -4.41034397 -14.71132396
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120098 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 1.72 seconds
Total CPU time used in HERMIT: 2.02 seconds
Total wall time used in HERMIT: 0.52 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
-104.884251 -10.683411 -8.072280 -2.396790 -0.650071
-0.347397 -0.222224 -0.197849 -0.021874
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) : Wed Jan 22 19:40:24 2020
Host name : nazare076.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 109 | 48 25 25 11
@ Number of basis functions 109 | 48 25 25 11
** 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 )
CPU time used in FORMSUP is 0.78 seconds
WALL time used in FORMSUP is 0.20 seconds
@ 1 -459.953416071 1.40D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.004270
@ MULPOP H 0.07; Cl -0.07;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.013898372 2.68D-01 -6.05D-02 5 2 2 0
Virial theorem: -V/T = 1.999656
@ MULPOP H 0.21; Cl -0.21;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.017986156 8.51D-02 -4.09D-03 5 2 2 0
Virial theorem: -V/T = 2.001220
@ MULPOP H 0.20; Cl -0.20;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.018455741 1.90D-02 -4.70D-04 5 2 2 0
Virial theorem: -V/T = 2.000746
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 5 -460.018524956 5.97D-03 -6.92D-05 5 2 2 0
Virial theorem: -V/T = 2.000778
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 6 -460.018533104 1.66D-03 -8.15D-06 5 2 2 0
Virial theorem: -V/T = 2.000788
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 7 -460.018533583 2.45D-04 -4.79D-07 5 2 2 0
Virial theorem: -V/T = 2.000790
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 8 -460.018533590 5.62D-05 -7.74D-09 5 2 2 0
Virial theorem: -V/T = 2.000789
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 9 -460.018533591 1.17D-05 -3.83D-10 5 2 2 0
Virial theorem: -V/T = 2.000790
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 10 -460.018533591 1.52D-06 -1.81D-11 5 2 2 0
Virial theorem: -V/T = 2.000790
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 11 -460.018533591 3.77D-07 -2.84D-13 5 2 2 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -460.018533590864 3.77D-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 -104.86104394 -10.58042178 -8.04689984 -1.05897521 -0.51186476
-0.01069539 0.23273053 0.25134595 0.35323668 0.52750182
0.59642267 0.91619581 0.93434991 1.13608272 1.35206867
1.44756508 1.48019295 1.52547295 1.89199083 2.09453145
2.23261028 2.28988393 2.43204281 3.06093248 3.14755197
2 B1 -8.04542649 -0.46520672 0.30183718 0.42544614 0.67948996
1.13997539 1.46030897 1.56909579 1.59738183 1.86926381
2.31426264 2.50553066 3.93289480 3.94230343 4.04366882
4.30422078 4.46905013 4.50056416 5.98092765 6.19711128
6.38813685 8.36317835
3 B2 -8.04542649 -0.46520672 0.30183718 0.42544614 0.67948996
1.13997539 1.46030897 1.56909579 1.59738183 1.86926381
2.31426264 2.50553066 3.93289480 3.94230343 4.04366882
4.30422078 4.46905013 4.50056416 5.98092765 6.19711128
6.38813685 8.36317835
4 A2 0.52750182 1.48019295 1.52547295 2.09453145 3.92664259
3.95036378 4.01991755 4.29648837 6.04529696 8.06373973
8.71692385
E(LUMO) : -0.01069539 au (symmetry 1)
- E(HOMO) : -0.46520672 au (symmetry 2)
------------------------------------------
gap : 0.45451133 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.305 0.330
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.018533590864
@ Nuclear repulsion: 4.857142857143
@ Electronic energy: -464.875676448007
@ Final gradient norm: 0.000000377017
Date and time (Linux) : Wed Jan 22 19:40:24 2020
Host name : nazare076.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0000 -0.0002 -0.0002 0.1245 0.5708 0.6958 0.0917
2 H :s 0.0000 -0.0000 0.0000 -0.0044 -0.0197 0.0062 -0.2288
3 H :s -0.0000 0.0001 -0.0001 -0.0248 -0.0257 -0.2719 2.1747
4 H :s -0.0000 0.0001 -0.0000 -0.0271 -0.0419 0.7810 -1.8171
5 H :pz -0.0000 -0.0000 0.0000 -0.0019 0.0023 0.0090 -0.0545
6 H :pz -0.0000 -0.0000 -0.0003 0.0140 0.0037 -0.0504 0.1975
7 H :pz -0.0000 0.0000 -0.0002 0.0077 0.0301 -0.0031 -0.1077
8 H :dxx -0.0000 -0.0000 -0.0000 0.0002 0.0004 0.0022 -0.0108
9 H :dyy -0.0000 -0.0000 -0.0000 0.0002 0.0004 0.0022 -0.0108
10 H :dzz -0.0000 -0.0000 -0.0000 0.0003 0.0006 0.0021 -0.0103
11 H :dxx 0.0000 -0.0000 0.0000 0.0005 -0.0006 0.0180 -0.1302
12 H :dyy 0.0000 -0.0000 0.0000 0.0005 -0.0006 0.0180 -0.1302
13 H :dzz -0.0000 0.0000 -0.0001 0.0026 0.0031 0.0204 -0.1311
14 H :fxxz -0.0000 -0.0000 0.0000 -0.0011 0.0001 0.0044 -0.0223
15 H :fyyz -0.0000 -0.0000 0.0000 -0.0011 0.0001 0.0044 -0.0223
16 H :fzzz 0.0000 0.0000 0.0000 -0.0009 0.0006 0.0045 -0.0202
17 Cl :s 1.0002 -0.0001 -0.0000 0.0001 -0.0001 -0.0001 -0.0059
18 Cl :s 0.0025 -1.0030 0.0014 -0.0003 -0.0061 -0.0066 -0.1000
19 Cl :s 0.0065 -0.0086 -0.0073 0.9779 -0.1605 -0.1984 -0.1698
20 Cl :s 0.0011 0.0093 -0.0009 0.0148 0.0030 0.0472 1.9057
21 Cl :s -0.0034 -0.0167 0.0011 -0.0319 0.0054 0.1882 -1.5177
22 Cl :s -0.0015 0.0008 0.0020 0.0006 -0.0717 -0.7731 -3.3933
23 Cl :pz -0.0020 -0.0042 0.9876 -0.0015 0.0080 -0.0815 0.0816
24 Cl :pz -0.0066 -0.0242 -0.0393 -0.0108 -0.7024 0.2998 0.5024
25 Cl :pz 0.0038 0.0154 0.0257 0.0139 0.0120 0.3751 -0.3713
26 Cl :pz 0.0040 0.0153 0.0256 -0.0167 -0.0417 -0.6152 0.6529
27 Cl :pz 0.0015 0.0055 0.0082 0.0025 0.0113 0.5230 -0.3934
28 Cl :dxx -0.0006 0.0030 0.0012 0.0002 -0.0064 -0.0065 0.0445
29 Cl :dyy -0.0006 0.0030 0.0012 0.0002 -0.0064 -0.0065 0.0445
30 Cl :dzz -0.0006 -0.0003 -0.0010 0.0013 0.0143 0.0161 0.0776
31 Cl :dxx -0.0001 -0.0041 -0.0008 0.0011 0.0079 0.0162 0.2515
32 Cl :dyy -0.0001 -0.0041 -0.0008 0.0011 0.0079 0.0162 0.2515
33 Cl :dzz -0.0000 0.0051 0.0054 -0.0004 -0.0113 -0.0110 0.2549
34 Cl :dxx -0.0001 0.0011 0.0001 0.0026 -0.0008 0.0693 0.6699
35 Cl :dyy -0.0001 0.0011 0.0001 0.0026 -0.0008 0.0693 0.6699
36 Cl :dzz -0.0001 0.0009 0.0002 0.0031 0.0270 0.0804 0.7996
40 Cl :fxxz -0.0001 -0.0005 -0.0009 0.0028 0.0064 0.0823 -0.0850
41 Cl :fyyz -0.0001 -0.0005 -0.0009 0.0028 0.0064 0.0823 -0.0850
42 Cl :fzzz -0.0001 -0.0004 -0.0011 0.0013 0.0005 0.0832 -0.0808
43 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0011 -0.0014 0.0150
44 Cl :g500 -0.0001 0.0015 0.0003 0.0003 -0.0023 -0.0028 0.0299
45 Cl :g500 -0.0001 0.0006 -0.0003 0.0006 0.0011 0.0025 0.0285
46 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0011 -0.0014 0.0150
47 Cl :g500 -0.0001 0.0006 -0.0003 0.0006 0.0011 0.0025 0.0285
48 Cl :g500 -0.0000 -0.0002 -0.0005 0.0006 0.0029 0.0042 0.0151
Orbital 8 9 10 11 12 13 14
1 H :s 0.0369 -0.1844 0.0000 -0.1293 -0.9188 0.1392 2.4453
2 H :s 0.1405 -0.0422 -0.0000 -0.1525 -0.0112 0.0030 1.4599
3 H :s -1.1961 0.1198 -0.0000 1.3512 0.1730 0.0545 -6.8503
4 H :s 1.2787 1.8153 -0.0000 -0.6510 -1.5287 -0.6516 0.1253
5 H :pz -0.0055 0.1474 0.0000 -0.4379 -0.7615 -0.0545 -0.2476
6 H :pz 0.0096 -0.5516 -0.0000 1.5709 2.8397 0.2022 0.9653
7 H :pz -0.1068 0.4839 0.0000 -0.9692 -2.5701 -0.1079 -1.0692
8 H :dxx 0.0044 0.0006 0.0013 -0.0050 -0.0110 0.0029 0.0271
9 H :dyy 0.0044 0.0006 -0.0013 -0.0050 -0.0110 0.0029 0.0271
10 H :dzz 0.0066 -0.0009 0.0000 -0.0084 -0.0016 -0.0006 0.0345
11 H :dxx 0.0741 -0.0140 -0.0079 -0.0836 -0.0522 0.0049 0.5560
12 H :dyy 0.0741 -0.0140 0.0079 -0.0836 -0.0522 0.0049 0.5560
13 H :dzz 0.0563 0.0363 0.0000 -0.0409 -0.1341 0.0241 0.4893
14 H :fxxz -0.0017 0.0535 0.0000 -0.1620 -0.2770 -0.0162 -0.0829
15 H :fyyz -0.0017 0.0535 -0.0000 -0.1620 -0.2770 -0.0162 -0.0829
16 H :fzzz -0.0015 0.0590 0.0000 -0.1601 -0.2873 -0.0216 -0.0965
17 Cl :s -0.0115 -0.0059 -0.0000 -0.0018 0.0002 0.0319 0.0020
18 Cl :s -0.1927 -0.1020 -0.0000 -0.0293 0.0081 0.6104 0.0380
19 Cl :s -0.2328 -0.1346 -0.0000 -0.0305 0.0393 2.3188 0.1340
20 Cl :s 3.9017 2.2674 -0.0000 0.6899 -0.3593 -12.1236 -0.8730
21 Cl :s -1.7862 -0.0539 0.0000 -0.7071 -1.8969 13.4037 0.8178
22 Cl :s -10.3747 -8.3649 0.0000 -0.7808 5.9194 16.3842 1.8139
23 Cl :pz 0.3630 -1.0584 -0.0000 -0.5047 0.3483 -0.2969 0.9967
24 Cl :pz 1.3992 -4.0978 -0.0000 -1.8771 0.8284 -0.8907 3.1142
25 Cl :pz -1.7641 4.6454 0.0000 2.2642 -2.5380 1.8033 -5.4744
26 Cl :pz 3.1109 -7.4979 0.0000 -3.7631 5.3627 -3.5316 9.8370
27 Cl :pz -0.9213 3.8818 0.0000 1.1042 -2.2097 0.1180 -2.2232
28 Cl :dxx 0.1146 0.0457 -0.0685 0.0663 -0.0362 -0.3215 -0.0402
29 Cl :dyy 0.1146 0.0457 0.0685 0.0663 -0.0362 -0.3215 -0.0402
30 Cl :dzz 0.1040 0.0932 0.0000 -0.0806 0.0435 -0.2747 0.0166
31 Cl :dxx 0.5201 0.3246 -0.0532 0.0744 -0.0708 -1.6302 -0.0797
32 Cl :dyy 0.5201 0.3246 0.0532 0.0744 -0.0708 -1.6302 -0.0797
33 Cl :dzz 0.5199 0.2657 -0.0000 0.1507 0.0071 -1.6832 -0.1977
34 Cl :dxx 1.7778 1.2767 -0.4865 0.4204 -0.9435 -3.9401 -0.3627
35 Cl :dyy 1.7778 1.2767 0.4865 0.4204 -0.9435 -3.9401 -0.3627
36 Cl :dzz 1.7902 1.1342 0.0000 -0.1867 0.2776 -3.9024 0.1395
37 Cl :fxxz -0.0125 0.0215 -0.0001 0.0070 -0.0339 0.0155 -0.0453
38 Cl :fyyz -0.0125 0.0215 0.0001 0.0070 -0.0339 0.0155 -0.0453
39 Cl :fzzz -0.0069 0.0086 -0.0000 0.0055 -0.0169 0.0137 -0.0256
40 Cl :fxxz -0.4036 0.9712 0.0030 0.4975 -0.6935 0.4735 -1.2679
41 Cl :fyyz -0.4036 0.9712 -0.0030 0.4975 -0.6935 0.4735 -1.2679
42 Cl :fzzz -0.4239 1.0215 -0.0000 0.4956 -0.7577 0.4773 -1.4633
43 Cl :g500 0.0302 0.0128 0.0084 0.0073 0.0019 -0.0886 -0.0120
44 Cl :g500 0.0605 0.0257 -0.0000 0.0146 0.0037 -0.1772 -0.0239
45 Cl :g500 0.0594 0.0413 0.0071 0.0118 -0.0176 -0.1652 -0.0122
46 Cl :g500 0.0302 0.0128 -0.0084 0.0073 0.0019 -0.0886 -0.0120
47 Cl :g500 0.0594 0.0413 -0.0071 0.0118 -0.0176 -0.1652 -0.0122
48 Cl :g500 0.0299 0.0257 0.0000 -0.0032 -0.0144 -0.0776 0.0080
Orbital 15
1 H :s -0.6995
2 H :s -0.6954
3 H :s 3.3953
4 H :s -0.6690
5 H :pz 0.5648
6 H :pz -2.1357
7 H :pz 1.4591
11 H :dxx -0.2012
12 H :dyy -0.2012
13 H :dzz -0.3542
14 H :fxxz 0.2068
15 H :fyyz 0.2068
16 H :fzzz 0.2007
18 Cl :s 0.1151
19 Cl :s 0.4716
20 Cl :s -3.1579
21 Cl :s 3.3803
22 Cl :s 4.2590
23 Cl :pz 3.2848
24 Cl :pz 10.7085
25 Cl :pz -15.6016
26 Cl :pz 25.6458
27 Cl :pz -4.7287
28 Cl :dxx 0.0185
29 Cl :dyy 0.0185
30 Cl :dzz -0.2199
31 Cl :dxx -0.5441
32 Cl :dyy -0.5441
33 Cl :dzz -0.2593
34 Cl :dxx -1.0721
35 Cl :dyy -1.0721
36 Cl :dzz -1.2382
37 Cl :fxxz -0.0726
38 Cl :fyyz -0.0726
39 Cl :fzzz -0.0480
40 Cl :fxxz -3.3989
41 Cl :fyyz -3.3989
42 Cl :fzzz -3.5323
45 Cl :g500 -0.0644
47 Cl :g500 -0.0644
48 Cl :g500 -0.0605
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0000 -0.0039 0.0883 -0.4669 0.5870 -0.1374 0.4434
2 H :px -0.0001 0.0093 -0.3095 1.6826 -2.1412 0.5118 -1.6628
3 H :px -0.0000 -0.0168 0.1707 -0.9817 1.3640 -0.1192 0.2505
4 H :dxz 0.0000 0.0001 0.0012 -0.0016 0.0015 -0.0054 0.0205
5 H :dxz -0.0001 -0.0030 -0.0065 0.0061 -0.0167 0.0364 -0.1607
6 H :fxxx 0.0000 -0.0012 0.0334 -0.1751 0.2184 -0.0538 0.1711
7 H :fxyy 0.0000 -0.0012 0.0334 -0.1751 0.2184 -0.0538 0.1711
8 H :fxzz -0.0000 -0.0014 0.0314 -0.1745 0.2226 -0.0495 0.1629
9 Cl :px -1.0023 0.0065 -1.2204 -0.2675 0.1358 3.2645 0.2538
10 Cl :px -0.0033 -0.9562 -4.6929 -0.9574 0.4741 10.4701 0.8554
11 Cl :px 0.0057 -0.0275 5.2984 1.1131 -0.5535 -15.7800 -1.1348
12 Cl :px 0.0045 0.0294 -8.3826 -1.6787 0.8417 26.0512 1.7304
13 Cl :px 0.0011 -0.0358 3.2095 0.8374 -0.6094 -4.8318 -0.3745
14 Cl :dxz 0.0027 0.0015 -0.0073 0.1003 0.1260 -0.0034 0.7329
15 Cl :dxz -0.0076 -0.0001 -0.0069 0.0298 0.0620 0.0145 -1.3164
16 Cl :dxz 0.0001 0.0061 -0.0473 0.5322 0.8914 0.0083 -0.8740
17 Cl :fxxx -0.0005 0.0008 0.0166 0.0035 -0.0014 -0.0655 -0.0101
18 Cl :fxyy -0.0005 0.0008 0.0166 0.0035 -0.0014 -0.0655 -0.0101
19 Cl :fxzz -0.0008 -0.0004 0.0156 -0.0027 0.0016 -0.0683 0.0244
20 Cl :fxxx -0.0003 -0.0033 1.1324 0.2240 -0.1099 -3.5841 -0.1622
21 Cl :fxyy -0.0003 -0.0033 1.1324 0.2240 -0.1099 -3.5841 -0.1622
22 Cl :fxzz -0.0002 -0.0081 1.1315 0.2374 -0.1085 -3.5683 -0.5826
23 Cl :g500 0.0008 0.0000 0.0012 -0.0041 -0.0113 -0.0026 0.2418
24 Cl :g500 0.0008 0.0000 0.0012 -0.0041 -0.0113 -0.0026 0.2418
25 Cl :g500 0.0007 0.0001 0.0010 -0.0040 -0.0070 -0.0027 0.2475
Orbital 8 9 10 11 12
1 H :px 0.0000 -0.4958 -2.1937 0.0048 0.3671
2 H :px -0.0000 1.8956 8.3560 -0.0332 -1.4108
3 H :px -0.0000 -0.7666 -1.6795 -0.0502 0.7722
4 H :dxz 0.0000 -0.0297 0.0041 0.0090 -0.1304
5 H :dxz -0.0000 0.2332 -0.0541 -0.1037 1.1557
6 H :fxxx -0.0006 -0.1833 -0.8346 0.0009 0.1386
7 H :fxyy 0.0018 -0.1833 -0.8346 0.0009 0.1386
8 H :fxzz 0.0000 -0.1988 -0.8325 0.0022 0.1243
9 Cl :px 0.0000 -0.2824 -0.3035 1.0322 -0.3228
10 Cl :px 0.0000 -0.9693 -0.9698 4.7505 -0.9447
11 Cl :px -0.0000 1.3673 1.3340 -11.5211 0.7020
12 Cl :px 0.0000 -2.3170 -1.9680 30.9589 0.4137
13 Cl :px -0.0000 0.5984 0.6182 -2.7626 0.1302
14 Cl :dxz -0.0000 0.5833 0.0748 0.0162 -0.1039
15 Cl :dxz 0.0000 -0.9833 -0.0871 -0.0548 0.3158
16 Cl :dxz -0.0000 -0.7548 -0.1773 -0.0743 0.6495
17 Cl :fxxx 0.0216 0.0157 -0.0008 -0.1837 -0.0173
18 Cl :fxyy -0.0648 0.0157 -0.0008 -0.1837 -0.0173
19 Cl :fxzz -0.0000 -0.0309 0.0181 -0.1831 -0.0006
20 Cl :fxxx -0.2167 0.2008 0.3163 -4.2332 0.0563
21 Cl :fxyy 0.6501 0.2008 0.3163 -4.2332 0.0563
22 Cl :fxzz -0.0000 0.7919 0.0938 -4.1613 -0.4755
23 Cl :g500 0.0004 0.1837 0.0254 0.0067 -0.0300
24 Cl :g500 -0.0013 0.1837 0.0254 0.0067 -0.0300
25 Cl :g500 -0.0000 0.1830 0.0024 0.0139 -0.1030
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0000 -0.0039 0.0883 -0.4669 0.5870 -0.1374 0.4434
2 H :py -0.0001 0.0093 -0.3095 1.6826 -2.1412 0.5118 -1.6628
3 H :py -0.0000 -0.0168 0.1707 -0.9817 1.3640 -0.1192 0.2505
4 H :dyz 0.0000 0.0001 0.0012 -0.0016 0.0015 -0.0054 0.0205
5 H :dyz -0.0001 -0.0030 -0.0065 0.0061 -0.0167 0.0364 -0.1607
6 H :fxxy 0.0000 -0.0012 0.0334 -0.1751 0.2184 -0.0538 0.1711
7 H :fyyy 0.0000 -0.0012 0.0334 -0.1751 0.2184 -0.0538 0.1711
8 H :fyzz -0.0000 -0.0014 0.0314 -0.1745 0.2226 -0.0495 0.1629
9 Cl :py -1.0023 0.0065 -1.2204 -0.2675 0.1358 3.2645 0.2538
10 Cl :py -0.0033 -0.9562 -4.6929 -0.9574 0.4741 10.4701 0.8554
11 Cl :py 0.0057 -0.0275 5.2984 1.1131 -0.5535 -15.7800 -1.1348
12 Cl :py 0.0045 0.0294 -8.3826 -1.6787 0.8417 26.0512 1.7304
13 Cl :py 0.0011 -0.0358 3.2095 0.8374 -0.6094 -4.8318 -0.3745
14 Cl :dyz 0.0027 0.0015 -0.0073 0.1003 0.1260 -0.0034 0.7329
15 Cl :dyz -0.0076 -0.0001 -0.0069 0.0298 0.0620 0.0145 -1.3164
16 Cl :dyz 0.0001 0.0061 -0.0473 0.5322 0.8914 0.0083 -0.8740
17 Cl :fxxy -0.0005 0.0008 0.0166 0.0035 -0.0014 -0.0655 -0.0101
18 Cl :fyyy -0.0005 0.0008 0.0166 0.0035 -0.0014 -0.0655 -0.0101
19 Cl :fyzz -0.0008 -0.0004 0.0156 -0.0027 0.0016 -0.0683 0.0244
20 Cl :fxxy -0.0003 -0.0033 1.1324 0.2240 -0.1099 -3.5841 -0.1622
21 Cl :fyyy -0.0003 -0.0033 1.1324 0.2240 -0.1099 -3.5841 -0.1622
22 Cl :fyzz -0.0002 -0.0081 1.1315 0.2374 -0.1085 -3.5683 -0.5826
23 Cl :g500 0.0008 0.0000 0.0012 -0.0041 -0.0113 -0.0026 0.2418
24 Cl :g500 0.0008 0.0000 0.0012 -0.0041 -0.0113 -0.0026 0.2418
25 Cl :g500 0.0007 0.0001 0.0010 -0.0040 -0.0070 -0.0027 0.2475
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.4958 -2.1937 0.0048 0.3671
2 H :py -0.0000 1.8956 8.3560 -0.0332 -1.4108
3 H :py -0.0000 -0.7666 -1.6795 -0.0502 0.7722
4 H :dyz 0.0000 -0.0297 0.0041 0.0090 -0.1304
5 H :dyz -0.0000 0.2332 -0.0541 -0.1037 1.1557
6 H :fxxy 0.0018 -0.1833 -0.8346 0.0009 0.1386
7 H :fyyy -0.0006 -0.1833 -0.8346 0.0009 0.1386
8 H :fyzz 0.0000 -0.1988 -0.8325 0.0022 0.1243
9 Cl :py 0.0000 -0.2824 -0.3035 1.0322 -0.3228
10 Cl :py 0.0000 -0.9693 -0.9698 4.7505 -0.9447
11 Cl :py -0.0000 1.3673 1.3340 -11.5211 0.7020
12 Cl :py -0.0000 -2.3170 -1.9680 30.9589 0.4137
13 Cl :py -0.0000 0.5984 0.6182 -2.7626 0.1302
14 Cl :dyz -0.0000 0.5833 0.0748 0.0162 -0.1039
15 Cl :dyz 0.0000 -0.9833 -0.0871 -0.0548 0.3158
16 Cl :dyz -0.0000 -0.7548 -0.1773 -0.0743 0.6495
17 Cl :fxxy -0.0648 0.0157 -0.0008 -0.1837 -0.0173
18 Cl :fyyy 0.0216 0.0157 -0.0008 -0.1837 -0.0173
19 Cl :fyzz 0.0000 -0.0309 0.0181 -0.1831 -0.0006
20 Cl :fxxy 0.6501 0.2008 0.3163 -4.2332 0.0563
21 Cl :fyyy -0.2167 0.2008 0.3163 -4.2332 0.0563
22 Cl :fyzz -0.0000 0.7919 0.0938 -4.1613 -0.4755
23 Cl :g500 -0.0013 0.1837 0.0254 0.0067 -0.0300
24 Cl :g500 0.0004 0.1837 0.0254 0.0067 -0.0300
25 Cl :g500 -0.0000 0.1830 0.0024 0.0139 -0.1030
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy -0.0027 -0.0159 0.0343 -0.1384 -0.0038 -0.0000 0.0004
2 H :dxy 0.0159 0.1040 -0.2254 1.0530 -0.1011 0.0000 0.0395
3 H :fxyz -0.0001 -0.0005 -0.0084 -0.0090 0.0782 0.0000 -0.0059
4 Cl :dxy 0.1370 -0.9051 -0.1810 0.0902 -0.0566 0.0000 -0.3791
5 Cl :dxy 0.1064 1.5763 0.3264 -0.1570 -0.2932 -0.0000 -2.4522
6 Cl :dxy 0.9730 0.9877 0.2284 -0.1862 -0.0661 0.0000 -0.6158
7 Cl :fxyz 0.0002 0.0209 -0.1010 -0.0037 -0.0490 0.0000 0.0444
8 Cl :fxyz -0.0061 -0.1718 0.9939 0.3380 0.0195 -0.0000 -0.0182
9 Cl :g500 -0.0168 -0.2925 -0.0594 0.0240 -0.0566 -0.2887 0.4394
10 Cl :g500 -0.0168 -0.2925 -0.0594 0.0240 -0.0566 0.2887 0.4394
11 Cl :g500 -0.0142 -0.2930 -0.0661 0.0623 0.6957 0.0000 0.3447
Orbital 8 9 10
1 H :dxy -0.0035 0.0161 -1.2284
2 H :dxy -0.0860 0.0277 0.6167
3 H :fxyz 0.0522 0.9995 0.0210
4 Cl :dxy 0.0167 0.0050 0.0046
5 Cl :dxy 0.0602 -0.0125 -0.0328
6 Cl :dxy 0.0269 -0.0503 -0.0537
7 Cl :fxyz 1.2613 -0.1120 -0.0461
8 Cl :fxyz -0.7021 0.1393 0.0764
9 Cl :g500 -0.0160 0.0176 0.0124
10 Cl :g500 -0.0160 0.0176 0.0124
11 Cl :g500 0.0116 -0.0751 -0.0216
Total CPU time used in SIRIUS : 1.38 seconds
Total wall time used in SIRIUS : 0.35 seconds
Date and time (Linux) : Wed Jan 22 19:40:24 2020
Host name : nazare076.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 : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster MP2 energy : -460.3815907873660080
Iter. 1: Coupled cluster CC2 energy : -460.3815420840462025
Iter. 2: Coupled cluster CC2 energy : -460.3835331138046740
Iter. 3: Coupled cluster CC2 energy : -460.3838275848662533
Iter. 4: Coupled cluster CC2 energy : -460.3837842125811335
Iter. 5: Coupled cluster CC2 energy : -460.3837798006524622
Iter. 6: Coupled cluster CC2 energy : -460.3837838683344899
Iter. 7: Coupled cluster CC2 energy : -460.3837841557692059
Iter. 8: Coupled cluster CC2 energy : -460.3837839889280303
Iter. 9: Coupled cluster CC2 energy : -460.3837840117063251
Iter. 10: Coupled cluster CC2 energy : -460.3837840054650314
CC2 energy converged to within 0.10D-07 is -460.383784005465
Final 2-norm of the CC vector function: 4.47448063D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0185335909
Total MP2 energy: -460.3815907874
Total CC2 energy: -460.3837840055
+--------------------------------------------+
! 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: 108415
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.173
Start vector guessed from diagonal
... selected element no.174
Start vector guessed from diagonal
... selected element no.175
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3118482937 8.4858237345
2 0.5090699905 13.8524991024
3 0.5448539942 14.8262313738
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.071935711785898
@@ 1 2 -459.874714014922290
@@ 1 3 -459.838930011291950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6305 %
Double Excitation Contribution : 3.3695 %
||T1||/||T2|| : 5.3552
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 | 173 | | 0.949486 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.075159 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.053674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.196602
Printed all double excitations greater than 0.036712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1190 %
Double Excitation Contribution : 3.8810 %
||T1||/||T2|| : 4.9766
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 | 174 | | 0.791769 |
| 1 1 | 3 5 | 175 | | 0.326166 |
| 2 2 | 1 2 | 239 | | 0.278252 |
| 3 3 | 1 2 | 285 | | 0.278252 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.048900 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.059152 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.044325 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.044325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.196081
Printed all double excitations greater than 0.039400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0508 %
Double Excitation Contribution : 3.9492 %
||T1||/||T2|| : 4.9317
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 | 174 | | -0.429342 |
| 1 1 | 3 5 | 175 | | 0.525640 |
| 1 1 | 4 5 | 176 | | -0.222464 |
| 2 2 | 1 2 | 239 | | 0.414763 |
| 2 2 | 2 2 | 240 | | 0.200571 |
| 3 3 | 1 2 | 285 | | 0.414763 |
| 3 3 | 2 2 | 286 | | 0.200571 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.071456 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.049285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196011
Printed all double excitations greater than 0.039745
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.173
Start vector guessed from diagonal
... selected element no.174
Start vector guessed from diagonal
... selected element no.175
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1349629687 3.6725291968
2 0.4590642606 12.4917739723
3 0.4876989875 13.2709645289
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.248821036715242
@@ 1 2 -459.924719744862671
@@ 1 3 -459.896085017919916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5266 %
Double Excitation Contribution (+/-): 0.1241 % / 0.3493 %
||T1||/||T2|| : 14.4999
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 | 173 | | 0.957814 |
| 1 1 | 2 5 | 174 | | 0.220801 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199526
Printed all double excitations greater than 0.013760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8944 %
Double Excitation Contribution (+/-): 0.4243 % / 0.6813 %
||T1||/||T2|| : 9.4576
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 | 239 | | 0.665875 |
| 3 3 | 1 2 | 285 | | 0.665875 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.023733 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.031650 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.023733 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.031650 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.029363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.198891
Printed all double excitations greater than 0.021030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1871 %
Double Excitation Contribution (+/-): 0.2217 % / 0.5912 %
||T1||/||T2|| : 11.0461
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 | 174 | | 0.926393 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 173 131 | (-) 15009 | 0.019914 |
| 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | -0.020668 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | 0.019330 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | 0.019330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9272
Printed all single excitations greater than 0.199185
Printed all double excitations greater than 0.018032
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.159
Start vector guessed from diagonal
... selected element no.160
Start vector guessed from diagonal
... selected element no.161
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1403639138 3.8194963878
2 0.4214374917 11.4678975075
3 0.4571308260 12.4391625394
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.243420091659232
@@ 2 2 -459.962346513753232
@@ 2 3 -459.926653179507070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1479 %
Double Excitation Contribution : 5.8521 %
||T1||/||T2|| : 4.0110
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 | 159 | | 0.952238 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.160240 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.058579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.194060
Printed all double excitations greater than 0.048382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7324 %
Double Excitation Contribution : 5.2676 %
||T1||/||T2|| : 4.2408
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 | 160 | | 0.919614 |
| 1 2 | 3 2 | 161 | | 0.251142 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.057122 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.129495 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.079450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.194661
Printed all double excitations greater than 0.045902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9416 %
Double Excitation Contribution : 5.0584 %
||T1||/||T2|| : 4.3323
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 | 160 | | -0.214384 |
| 1 2 | 3 2 | 161 | | 0.940367 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.094223 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.073257 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.079293 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.056769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194876
Printed all double excitations greater than 0.044982
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.159
Start vector guessed from diagonal
... selected element no.160
Start vector guessed from diagonal
... selected element no.161
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1244435418 3.3862810295
2 0.4075986933 11.0913246455
3 0.4494453178 12.2300292233
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.259340463625165
@@ 2 2 -459.976185312214227
@@ 2 3 -459.934338687692502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6019 %
Double Excitation Contribution (+/-): 0.2281 % / 1.1699 %
||T1||/||T2|| : 8.3980
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 | 159 | | 0.969850 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.066887 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.027654 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.025838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.023648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4880 %
Double Excitation Contribution (+/-): 0.4705 % / 1.0416 %
||T1||/||T2|| : 8.0707
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 | 160 | | 0.884586 |
| 1 2 | 3 2 | 161 | | 0.378112 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.026428 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.046801 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.057137 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.026635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198482
Printed all double excitations greater than 0.024593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0935 %
Double Excitation Contribution (+/-): 0.6360 % / 1.2706 %
||T1||/||T2|| : 7.1729
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 | 160 | | -0.331214 |
| 1 2 | 3 2 | 161 | | 0.911276 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.039260 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.047433 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.031684 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.043680 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.046425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198084
Printed all double excitations greater than 0.027616
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.181
Start vector guessed from diagonal
... selected element no.182
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1403639138 3.8194963878
2 0.4214374917 11.4678975075
3 0.4571308260 12.4391625394
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.243420091659232
@@ 3 2 -459.962346513753232
@@ 3 3 -459.926653179507014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1479 %
Double Excitation Contribution : 5.8521 %
||T1||/||T2|| : 4.0110
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 | 181 | | 0.952238 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.160240 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.058579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.194060
Printed all double excitations greater than 0.048382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7324 %
Double Excitation Contribution : 5.2676 %
||T1||/||T2|| : 4.2408
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 | 182 | | 0.919614 |
| 1 3 | 3 2 | 183 | | 0.251142 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.057122 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.079450 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.129495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.194661
Printed all double excitations greater than 0.045902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9416 %
Double Excitation Contribution : 5.0584 %
||T1||/||T2|| : 4.3323
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 | 182 | | -0.214384 |
| 1 3 | 3 2 | 183 | | 0.940367 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.094223 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.079293 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.056769 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.073257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194876
Printed all double excitations greater than 0.044982
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.181
Start vector guessed from diagonal
... selected element no.182
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1244435418 3.3862810295
2 0.4075986933 11.0913246455
3 0.4494453178 12.2300292233
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.259340463625165
@@ 3 2 -459.976185312214227
@@ 3 3 -459.934338687692502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6019 %
Double Excitation Contribution (+/-): 0.2281 % / 1.1699 %
||T1||/||T2|| : 8.3980
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 | 181 | | 0.969850 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.025838 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.066887 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.027654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.023648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4880 %
Double Excitation Contribution (+/-): 0.4705 % / 1.0416 %
||T1||/||T2|| : 8.0707
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 | 182 | | 0.884586 |
| 1 3 | 3 2 | 183 | | 0.378112 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.026428 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.026635 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.046801 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.057137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198482
Printed all double excitations greater than 0.024593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0935 %
Double Excitation Contribution (+/-): 0.6360 % / 1.2706 %
||T1||/||T2|| : 7.1729
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 | 182 | | -0.331214 |
| 1 3 | 3 2 | 183 | | 0.911276 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.039260 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.047433 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.043680 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.046425 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.031684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198084
Printed all double excitations greater than 0.027616
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4906396500 13.3509840236
2 0.4927041137 13.4071609392
3 0.5491613657 14.9434409166
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.893144355508468
@@ 4 2 -459.891079891782965
@@ 4 3 -459.834622639719953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7893 %
Double Excitation Contribution : 4.2107 %
||T1||/||T2|| : 4.7696
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 | 125 | | 0.670657 |
| 3 2 | 1 2 | 79 | | 0.670631 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.064695 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050320 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.043562 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.064698 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.043563 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.195744
Printed all double excitations greater than 0.041040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9056 %
Double Excitation Contribution : 4.0944 %
||T1||/||T2|| : 4.8398
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 | 125 | | -0.664231 |
| 3 2 | 1 2 | 79 | | 0.664237 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.064746 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.041175 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.041175 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.064746 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.041174 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.041174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.195863
Printed all double excitations greater than 0.040469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3116 %
Double Excitation Contribution : 3.6884 %
||T1||/||T2|| : 5.1100
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 | 126 | | 0.654341 |
| 3 2 | 2 2 | 80 | | -0.654462 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.055418 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.055406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.196277
Printed all double excitations greater than 0.038411
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4776253549 12.9968470417
2 0.4942900714 13.4503170453
3 0.5290192925 14.3953472221
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.906158650524674
@@ 4 2 -459.889493934017821
@@ 4 3 -459.854764712987333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7171 %
Double Excitation Contribution (+/-): 0.3905 % / 0.8923 %
||T1||/||T2|| : 8.7721
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 | 125 | | 0.671205 |
| 3 2 | 1 2 | 79 | | 0.671209 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | -0.025829 |
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.031724 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | -0.025830 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.031726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.198713
Printed all double excitations greater than 0.022653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5543 %
Double Excitation Contribution (+/-): 0.4183 % / 1.0274 %
||T1||/||T2|| : 8.2564
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 | 125 | | 0.676115 |
| 3 2 | 1 2 | 79 | | -0.676110 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | 0.026766 |
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.032926 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024421 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | -0.026766 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.032926 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.198549
Printed all double excitations greater than 0.024048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9182 %
Double Excitation Contribution (+/-): 0.3214 % / 0.7604 %
||T1||/||T2|| : 9.5624
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 | 126 | | 0.652813 |
| 3 2 | 2 2 | 80 | | 0.652910 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.025289 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.025552 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.025288 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.025551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9247
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020802
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster RSTAR energy : -460.3837840054650314
Iter. 1: Coupled cluster CCSD energy : -460.3924993786454252
Iter. 2: Coupled cluster CCSD energy : -460.4001404327858609
Iter. 3: Coupled cluster CCSD energy : -460.3999558253470354
Iter. 4: Coupled cluster CCSD energy : -460.3999868036960379
Iter. 5: Coupled cluster CCSD energy : -460.4000220403030426
Iter. 6: Coupled cluster CCSD energy : -460.4000292544567401
Iter. 7: Coupled cluster CCSD energy : -460.4000277073562870
Iter. 8: Coupled cluster CCSD energy : -460.4000290286275003
Iter. 9: Coupled cluster CCSD energy : -460.4000288876728746
Iter. 10: Coupled cluster CCSD energy : -460.4000288176911795
Iter. 11: Coupled cluster CCSD energy : -460.4000288197846089
CCSD energy converged to within 0.10D-07 is -460.400028819785
Final 2-norm of the CC vector function: 1.47914292D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0185335909
Total RSTAR energy: -460.3837840055
Total CCSD energy: -460.4000288198
+--------------------------------------------+
! 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: 108415
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 0.3094520036 8.4206173639
2 0.5017405186 13.6530540262
3 0.5273212340 14.3491406995
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.090576816206294
@@ 1 2 -459.898288301154025
@@ 1 3 -459.872707585820422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0118 %
Double Excitation Contribution : 6.9882 %
||T1||/||T2|| : 3.6483
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 | 173 | | 0.925564 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.164312 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.076075 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.065011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.192885
Printed all double excitations greater than 0.052870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9511 %
Double Excitation Contribution : 15.0489 %
||T1||/||T2|| : 2.3759
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 | 174 | | 0.792930 |
| 1 1 | 3 5 | 175 | | 0.268429 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.242998 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.161472 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.114463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8939
Printed all single excitations greater than 0.184338
Printed all double excitations greater than 0.077586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.2653 %
Double Excitation Contribution : 27.7347 %
||T1||/||T2|| : 1.6142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 130 | | 0.521627 |
| 1 1 | 3 5 | 175 | | 0.316233 |
| 2 2 | 1 2 | 239 | | 0.375157 |
| 3 3 | 1 2 | 285 | | 0.375157 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | 15008 | -0.135371 |
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.282120 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.169794 |
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | -0.118909 |
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | -0.118909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8992
Printed all single excitations greater than 0.170018
Printed all double excitations greater than 0.105327
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
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 0.1357887143 3.6949988773
2 0.4583827279 12.4732285239
3 0.4876814115 13.2704862615
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.264240105445367
@@ 1 2 -459.941646091890902
@@ 1 3 -459.912347408245012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3891 %
Double Excitation Contribution (+/-): 0.1281 % / 0.4828 %
||T1||/||T2|| : 12.7554
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 | 173 | | 0.956756 |
| 1 1 | 2 5 | 174 | | 0.222303 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.016192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199388
Printed all double excitations greater than 0.015632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7585 %
Double Excitation Contribution (+/-): 0.3532 % / 0.8883 %
||T1||/||T2|| : 8.9188
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 | 239 | | 0.664590 |
| 3 3 | 1 2 | 285 | | 0.664590 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.035748 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.035748 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.027523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7887 %
Double Excitation Contribution (+/-): 0.2070 % / 1.0043 %
||T1||/||T2|| : 9.0308
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 | 174 | | 0.854346 |
| 2 2 | 2 2 | 240 | | 0.233165 |
| 3 3 | 2 2 | 286 | | 0.233165 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.024211 |
| 1 1 1 1 | 1 2 5 4 | 173 131 | (-) 15009 | 0.024248 |
| 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | -0.023763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9167
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022012
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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 0.1322654444 3.5991258252
2 0.4224602281 11.4957275809
3 0.4616964445 12.5633993404
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.267763375387915
@@ 2 2 -459.977568591659804
@@ 2 3 -459.938332375258369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2352 %
Double Excitation Contribution : 11.7648 %
||T1||/||T2|| : 2.7386
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 | 159 | | 0.918982 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.262508 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.084480 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.069209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.187867
Printed all double excitations greater than 0.068600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0649 %
Double Excitation Contribution : 6.9351 %
||T1||/||T2|| : 3.6632
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 | 160 | | 0.868886 |
| 1 2 | 3 2 | 161 | | 0.357706 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.084867 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.056046 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.130903 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.072235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.192940
Printed all double excitations greater than 0.052669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1375 %
Double Excitation Contribution : 5.8625 %
||T1||/||T2|| : 4.0072
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 | 160 | | -0.301694 |
| 1 2 | 3 2 | 161 | | 0.901330 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.090203 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.069052 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.094833 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.048799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.194049
Printed all double excitations greater than 0.048425
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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 0.1196090870 3.2547288222
2 0.4065384028 11.0624726751
3 0.4549375565 12.3794806413
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.280419732754865
@@ 2 2 -459.993490416968655
@@ 2 3 -459.945091263290578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3045 %
Double Excitation Contribution (+/-): 0.1469 % / 2.5486 %
||T1||/||T2|| : 6.0082
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 | 159 | | 0.961040 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.118963 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.042955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197286
Printed all double excitations greater than 0.032836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8105 %
Double Excitation Contribution (+/-): 0.3583 % / 1.8313 %
||T1||/||T2|| : 6.6837
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 | 160 | | 0.841204 |
| 1 2 | 3 2 | 161 | | 0.451404 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.066862 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.036535 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.066088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.197798
Printed all double excitations greater than 0.029594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1260 %
Double Excitation Contribution (+/-): 0.4027 % / 1.4713 %
||T1||/||T2|| : 7.2362
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 | 160 | | -0.381910 |
| 1 2 | 3 2 | 161 | | 0.875639 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.045856 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.029984 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.035391 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.054610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198117
Printed all double excitations greater than 0.027379
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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 0.1322654444 3.5991258252
2 0.4224602281 11.4957275809
3 0.4616964445 12.5633993404
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.267763375388370
@@ 3 2 -459.977568591660372
@@ 3 3 -459.938332375258938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2352 %
Double Excitation Contribution : 11.7648 %
||T1||/||T2|| : 2.7386
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 | 181 | | 0.918982 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.262508 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.084480 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.069209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.187867
Printed all double excitations greater than 0.068600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0649 %
Double Excitation Contribution : 6.9351 %
||T1||/||T2|| : 3.6632
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 | 182 | | 0.868886 |
| 1 3 | 3 2 | 183 | | 0.357706 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.072235 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.084867 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.056046 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.130903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.192940
Printed all double excitations greater than 0.052669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1375 %
Double Excitation Contribution : 5.8625 %
||T1||/||T2|| : 4.0072
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 | 182 | | -0.301694 |
| 1 3 | 3 2 | 183 | | 0.901330 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.090203 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.094833 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.048799 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.069052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.194049
Printed all double excitations greater than 0.048425
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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 0.1196090870 3.2547288222
2 0.4065384028 11.0624726751
3 0.4549375565 12.3794806413
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.280419732755320
@@ 3 2 -459.993490416969166
@@ 3 3 -459.945091263291090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3045 %
Double Excitation Contribution (+/-): 0.1469 % / 2.5486 %
||T1||/||T2|| : 6.0082
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 | 181 | | 0.961040 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.118963 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.042955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197286
Printed all double excitations greater than 0.032836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8105 %
Double Excitation Contribution (+/-): 0.3583 % / 1.8313 %
||T1||/||T2|| : 6.6837
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 | 182 | | 0.841204 |
| 1 3 | 3 2 | 183 | | 0.451404 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.066862 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.036535 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.066088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.197798
Printed all double excitations greater than 0.029594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1260 %
Double Excitation Contribution (+/-): 0.4027 % / 1.4713 %
||T1||/||T2|| : 7.2362
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 | 182 | | -0.381910 |
| 1 3 | 3 2 | 183 | | 0.875639 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.045856 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.035391 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.054610 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.029984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198117
Printed all double excitations greater than 0.027379
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
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 0.4894987394 13.3199382670
2 0.4913936891 13.3715024734
3 0.5463363786 14.8665691057
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.910530080425929
@@ 4 2 -459.908635130648634
@@ 4 3 -459.853692441194084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6332 %
Double Excitation Contribution : 5.3668 %
||T1||/||T2|| : 4.1992
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 | 125 | | 0.668740 |
| 3 2 | 1 2 | 79 | | 0.668740 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.069497 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.054229 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.069497 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.054229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.194559
Printed all double excitations greater than 0.046333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7965 %
Double Excitation Contribution : 5.2035 %
||T1||/||T2|| : 4.2682
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 | 125 | | -0.662721 |
| 3 2 | 1 2 | 79 | | 0.662722 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.069619 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.069619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.194727
Printed all double excitations greater than 0.045622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1012 %
Double Excitation Contribution : 4.8988 %
||T1||/||T2|| : 4.4060
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 | 126 | | 0.648426 |
| 3 2 | 2 2 | 80 | | -0.648379 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.048967 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.048972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9196
Printed all single excitations greater than 0.195040
Printed all double excitations greater than 0.044266
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
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 0.4769312429 12.9779592934
2 0.4928812226 13.4119803185
3 0.5265596955 14.3284181831
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.923097576845066
@@ 4 2 -459.907147597167693
@@ 4 3 -459.873469124306837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5836 %
Double Excitation Contribution (+/-): 0.2685 % / 1.1479 %
||T1||/||T2|| : 8.3429
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 | 125 | | 0.672825 |
| 3 2 | 1 2 | 79 | | 0.672825 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.036210 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.036210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.023802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4016 %
Double Excitation Contribution (+/-): 0.2740 % / 1.3245 %
||T1||/||T2|| : 7.8461
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 | 125 | | 0.679115 |
| 3 2 | 1 2 | 79 | | -0.679115 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.036304 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.026217 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.036304 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.026217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6457 %
Double Excitation Contribution (+/-): 0.2098 % / 1.1446 %
||T1||/||T2|| : 8.5345
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 | 126 | | 0.650368 |
| 3 2 | 2 2 | 80 | | 0.650372 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.023880 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.023879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9204
Printed all single excitations greater than 0.198641
Printed all double excitations greater than 0.023275
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster RSTAR energy : -460.4000288197846089
Iter. 1: Coupled cluster CC3 energy : -460.4131018723274451
Iter. 2: Coupled cluster CC3 energy : -460.4135529802607039
Iter. 3: Coupled cluster CC3 energy : -460.4141050479723845
Iter. 4: Coupled cluster CC3 energy : -460.4141598557907855
Iter. 5: Coupled cluster CC3 energy : -460.4141460075504710
Iter. 6: Coupled cluster CC3 energy : -460.4141471196135740
Iter. 7: Coupled cluster CC3 energy : -460.4141483315243022
Iter. 8: Coupled cluster CC3 energy : -460.4141478914916661
Iter. 9: Coupled cluster CC3 energy : -460.4141477993803164
Iter. 10: Coupled cluster CC3 energy : -460.4141477691824207
Iter. 11: Coupled cluster CC3 energy : -460.4141477626250207
CC3 energy converged to within 0.10D-07 is -460.414147762625
Final 2-norm of the CC vector function: 5.35063277D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0185335909
Total RSTAR energy: -460.4000288198
Total CC3 energy: -460.4141477626
+--------------------------------------------+
! 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: 108415
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= 0.527321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3017846542 8.2119781751
2 0.4694871854 12.7753961832
3 0.5054507693 13.7540150814
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.112363108387115
@@ 1 2 -459.944660577240427
@@ 1 3 -459.908696993369119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8693 %
Double Excitation Contribution : 9.1307 %
||T1||/||T2|| : 3.1547
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 | 173 | | 0.918717 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.203124 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.092572 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.062805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.190651
Printed all double excitations greater than 0.060434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.7037 %
Double Excitation Contribution : 58.2963 %
||T1||/||T2|| : 0.8458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 130 | | -0.361457 |
| 1 1 | 1 5 | 173 | | -0.231457 |
| 1 1 | 2 5 | 174 | | 0.403733 |
| 1 1 | 6 5 | 178 | | 0.148709 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.478069 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.216469 |
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.281824 |
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.281824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8964
Printed all single excitations greater than 0.129157
Printed all double excitations greater than 0.152704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8291 %
Double Excitation Contribution : 17.1709 %
||T1||/||T2|| : 2.1963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 130 | | 0.284954 |
| 1 1 | 2 5 | 174 | | 0.672453 |
| 1 1 | 3 5 | 175 | | 0.309306 |
| 2 2 | 1 2 | 239 | | 0.287306 |
| 3 3 | 1 2 | 285 | | 0.287306 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | 15008 | -0.118899 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.087751 |
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | -0.146964 |
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | -0.146964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.182021
Printed all double excitations greater than 0.082876
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= 0.505451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301912 8.215450
2 0.470089 12.791767
3 0.505609 13.758310
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= 0.505609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301911 8.215429
2 0.470086 12.791678
3 0.505608 13.758290
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.908539904787403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8875 %
Double Excitation Contribution : 9.1125 %
||T1||/||T2|| : 3.1582
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 | 173 | | 0.918758 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.202815 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.092457 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.062851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.190670
Printed all double excitations greater than 0.060374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.0903 %
Double Excitation Contribution : 57.9097 %
||T1||/||T2|| : 0.8525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 130 | | -0.361566 |
| 1 1 | 1 5 | 173 | | -0.231276 |
| 1 1 | 2 5 | 174 | | 0.407817 |
| 1 1 | 6 5 | 178 | | 0.148752 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.477857 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.217256 |
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.278853 |
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.278853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8965
Printed all single excitations greater than 0.129754
Printed all double excitations greater than 0.152197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7925 %
Double Excitation Contribution : 17.2075 %
||T1||/||T2|| : 2.1935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 130 | | 0.287585 |
| 1 1 | 2 5 | 174 | | 0.669739 |
| 1 1 | 3 5 | 175 | | 0.309239 |
| 2 2 | 1 2 | 239 | | 0.289069 |
| 3 3 | 1 2 | 285 | | 0.289069 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | 15008 | -0.119196 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.086756 |
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | -0.146853 |
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | -0.146853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9268
Printed all single excitations greater than 0.181981
Printed all double excitations greater than 0.082964
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= 0.470086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.302112 8.220877
2 0.471025 12.817246
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= 0.471025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.302107 8.220753
2 0.471007 12.816755
Converged root to diff. 0.000018 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.943140668343233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9157 %
Double Excitation Contribution : 9.0843 %
||T1||/||T2|| : 3.1635
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 | 173 | | 0.918824 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.202349 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.092250 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.062926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.190699
Printed all double excitations greater than 0.060280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.7064 %
Double Excitation Contribution : 57.2936 %
||T1||/||T2|| : 0.8634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 130 | | -0.361611 |
| 1 1 | 1 5 | 173 | | -0.230940 |
| 1 1 | 2 5 | 174 | | 0.414460 |
| 1 1 | 6 5 | 178 | | 0.148685 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.477326 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.218479 |
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.274221 |
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.274221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8966
Printed all single excitations greater than 0.130700
Printed all double excitations greater than 0.151385
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.302107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.302983 8.244580
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.302983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.302979 8.244484
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.111168542262703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0417 %
Double Excitation Contribution : 8.9583 %
||T1||/||T2|| : 3.1879
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 | 173 | | 0.919123 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.200210 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.091356 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.063243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.190832
Printed all double excitations greater than 0.059861
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
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= 0.487681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1386470007 3.7727768047
2 0.4570810083 12.4378069307
3 0.4861214248 13.2280368630
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.275500761956835
@@ 1 2 -459.957066754369691
@@ 1 3 -459.928026337821166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2882 %
Double Excitation Contribution (+/-): 0.1515 % / 0.5603 %
||T1||/||T2|| : 11.8109
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 | 173 | | 0.956800 |
| 1 1 | 2 5 | 174 | | 0.221248 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.017716 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.017772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.016873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2529 %
Double Excitation Contribution (+/-): 0.5093 % / 1.2378 %
||T1||/||T2|| : 7.4992
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 | 239 | | 0.662289 |
| 3 3 | 1 2 | 285 | | 0.662289 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.026974 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.046442 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.026974 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.046442 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.198245
Printed all double excitations greater than 0.026436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2556 %
Double Excitation Contribution (+/-): 0.2830 % / 1.4614 %
||T1||/||T2|| : 7.5051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 130 | | -0.254455 |
| 1 1 | 2 5 | 174 | | 0.797029 |
| 2 2 | 2 2 | 240 | | 0.279084 |
| 3 3 | 2 2 | 286 | | 0.279084 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.038129 |
| 1 1 1 1 | 1 2 5 4 | 173 131 | (-) 15009 | 0.028964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
Printed all single excitations greater than 0.198248
Printed all double excitations greater than 0.026415
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= 0.486121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138647 3.772775
2 0.457077 12.437688
3 0.486122 13.228058
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.928025570114528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2882 %
Double Excitation Contribution (+/-): 0.1515 % / 0.5603 %
||T1||/||T2|| : 11.8109
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 | 173 | | 0.956800 |
| 1 1 | 2 5 | 174 | | 0.221249 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.017716 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.017772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.016873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2529 %
Double Excitation Contribution (+/-): 0.5093 % / 1.2378 %
||T1||/||T2|| : 7.4992
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 | 239 | | 0.662288 |
| 3 3 | 1 2 | 285 | | 0.662288 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.026974 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.046442 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.026974 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.046442 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.198245
Printed all double excitations greater than 0.026436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2556 %
Double Excitation Contribution (+/-): 0.2830 % / 1.4614 %
||T1||/||T2|| : 7.5051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 130 | | -0.254455 |
| 1 1 | 2 5 | 174 | | 0.797029 |
| 2 2 | 2 2 | 240 | | 0.279086 |
| 3 3 | 2 2 | 286 | | 0.279086 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.038129 |
| 1 1 1 1 | 1 2 5 4 | 173 131 | (-) 15009 | 0.028964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
Printed all single excitations greater than 0.198248
Printed all double excitations greater than 0.026415
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= 0.457077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138667 3.773332
2 0.457091 12.438074
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.957056955773226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2893 %
Double Excitation Contribution (+/-): 0.1512 % / 0.5595 %
||T1||/||T2|| : 11.8194
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 | 173 | | 0.956804 |
| 1 1 | 2 5 | 174 | | 0.221254 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.017690 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.017762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199288
Printed all double excitations greater than 0.016861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2627 %
Double Excitation Contribution (+/-): 0.5057 % / 1.2315 %
||T1||/||T2|| : 7.5208
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 | 239 | | 0.662324 |
| 3 3 | 1 2 | 285 | | 0.662324 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.026818 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.046239 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.026818 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.046239 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.032963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.198255
Printed all double excitations greater than 0.026361
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138877 3.779044
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138877 3.779044
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.275270452397820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3002 %
Double Excitation Contribution (+/-): 0.1483 % / 0.5515 %
||T1||/||T2|| : 11.9125
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 | 173 | | 0.956801 |
| 1 1 | 2 5 | 174 | | 0.221385 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.017381 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.017632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.016730
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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= 0.461696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1216881448 3.3113028621
2 0.4171785075 11.3520046504
3 0.4569926710 12.4354031524
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.292459617817883
@@ 2 2 -459.996969255173042
@@ 2 3 -459.957155091599361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7954 %
Double Excitation Contribution : 16.2046 %
||T1||/||T2|| : 2.2740
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 | 159 | | 0.894303 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.322262 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.096252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.183080
Printed all double excitations greater than 0.080510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6987 %
Double Excitation Contribution : 11.3013 %
||T1||/||T2|| : 2.8015
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 | 159 | | -0.190824 |
| 1 2 | 2 2 | 160 | | 0.855645 |
| 1 2 | 3 2 | 161 | | 0.309696 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.149971 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.182758 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.086693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.188360
Printed all double excitations greater than 0.067235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3670 %
Double Excitation Contribution : 8.6330 %
||T1||/||T2|| : 3.2532
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 | 160 | | -0.239153 |
| 1 2 | 3 2 | 161 | | 0.909039 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.125708 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.083980 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.123600 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.061757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.191172
Printed all double excitations greater than 0.058764
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= 0.456993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121718 3.312116
2 0.417187 11.352234
3 0.457001 12.435619
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.957147173412977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8040 %
Double Excitation Contribution : 16.1960 %
||T1||/||T2|| : 2.2747
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 | 159 | | 0.894356 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.322162 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.096230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.183089
Printed all double excitations greater than 0.080489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7061 %
Double Excitation Contribution : 11.2939 %
||T1||/||T2|| : 2.8026
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 | 159 | | -0.190759 |
| 1 2 | 2 2 | 160 | | 0.855672 |
| 1 2 | 3 2 | 161 | | 0.309793 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.149966 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.182647 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.086638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.188368
Printed all double excitations greater than 0.067213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3736 %
Double Excitation Contribution : 8.6264 %
||T1||/||T2|| : 3.2546
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 | 160 | | -0.239247 |
| 1 2 | 3 2 | 161 | | 0.909052 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.125631 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.083936 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.123523 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.061719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.191179
Printed all double excitations greater than 0.058742
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= 0.417187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121955 3.318556
2 0.417268 11.354426
Converged root to diff. -0.000081 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.996880260711919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8951 %
Double Excitation Contribution : 16.1049 %
||T1||/||T2|| : 2.2824
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 | 159 | | 0.894878 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.320982 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.096059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.183189
Printed all double excitations greater than 0.080262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8293 %
Double Excitation Contribution : 11.1707 %
||T1||/||T2|| : 2.8199
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 | 159 | | -0.189691 |
| 1 2 | 2 2 | 160 | | 0.856290 |
| 1 2 | 3 2 | 161 | | 0.310546 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.148265 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.181309 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.086294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.188499
Printed all double excitations greater than 0.066845
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123533 3.361509
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123526 3.361317
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.290621648805825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4434 %
Double Excitation Contribution : 15.5566 %
||T1||/||T2|| : 2.3298
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 | 159 | | 0.898018 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.313914 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.094964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.183786
Printed all double excitations greater than 0.078884
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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= 0.454938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1120123295 3.0480105349
2 0.3997493596 10.8777334112
3 0.4411360505 12.0039225602
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.302135433103786
@@ 2 2 -460.014398403044709
@@ 2 3 -459.973011712082894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2003 %
Double Excitation Contribution (+/-): 0.1813 % / 3.6184 %
||T1||/||T2|| : 5.0317
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 | 159 | | 0.954578 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.149376 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.049657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.196164
Printed all double excitations greater than 0.038986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3912 %
Double Excitation Contribution (+/-): 0.7784 % / 5.8303 %
||T1||/||T2|| : 3.7592
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 | 159 | | -0.223001 |
| 1 2 | 2 2 | 160 | | 0.822196 |
| 1 2 | 3 2 | 161 | | 0.411217 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.181265 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.065488 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.100564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.193278
Printed all double excitations greater than 0.051415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.6573 %
Double Excitation Contribution (+/-): 1.4066 % / 41.9361 %
||T1||/||T2|| : 1.1433
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 | 159 | | 0.315073 |
| 1 2 | 2 2 | 160 | | 0.375912 |
| 1 2 | 3 2 | 161 | | 0.457320 |
| 1 2 | 6 2 | 164 | | -0.289738 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.597489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.150542
Printed all double excitations greater than 0.131670
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= 0.441136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112078 3.049791
2 0.399817 10.879573
3 0.441460 12.012751
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= 0.441460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112077 3.049774
2 0.399817 10.879573
3 0.441454 12.012586
Converged root to diff. 0.000006 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.972693354822979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2087 %
Double Excitation Contribution (+/-): 0.1810 % / 3.6103 %
||T1||/||T2|| : 5.0375
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 | 159 | | 0.954633 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.149155 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.049624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.196172
Printed all double excitations greater than 0.038943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4649 %
Double Excitation Contribution (+/-): 0.7724 % / 5.7627 %
||T1||/||T2|| : 3.7818
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 | 159 | | -0.221948 |
| 1 2 | 2 2 | 160 | | 0.822674 |
| 1 2 | 3 2 | 161 | | 0.411637 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.179777 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.065153 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.100265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.193354
Printed all double excitations greater than 0.051128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.6521 %
Double Excitation Contribution (+/-): 1.4216 % / 41.9262 %
||T1||/||T2|| : 1.1432
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 | 159 | | 0.316369 |
| 1 2 | 2 2 | 160 | | 0.367329 |
| 1 2 | 3 2 | 161 | | 0.464703 |
| 1 2 | 6 2 | 164 | | -0.288342 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.597137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.150535
Printed all double excitations greater than 0.131678
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= 0.399817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112268 3.054972
2 0.400007 10.884743
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= 0.400007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112268 3.054969
2 0.400007 10.884752
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 -460.014140479000844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2338 %
Double Excitation Contribution (+/-): 0.1801 % / 3.5861 %
||T1||/||T2|| : 5.0549
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 | 159 | | 0.954795 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.148508 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.049518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.196198
Printed all double excitations greater than 0.038814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6720 %
Double Excitation Contribution (+/-): 0.7549 % / 5.5731 %
||T1||/||T2|| : 3.8474
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 | 159 | | -0.219055 |
| 1 2 | 2 2 | 160 | | 0.824162 |
| 1 2 | 3 2 | 161 | | 0.412378 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.175606 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.064140 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.099339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.193569
Printed all double excitations greater than 0.050311
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.112268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113467 3.087583
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.113467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113466 3.087561
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.300681972132452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3755 %
Double Excitation Contribution (+/-): 0.1750 % / 3.4495 %
||T1||/||T2|| : 5.1566
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 | 159 | | 0.955694 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.144816 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.048880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196342
Printed all double excitations greater than 0.038076
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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= 0.461696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1216881448 3.3113028621
2 0.4171785075 11.3520046504
3 0.4569926710 12.4354031524
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.292459617818395
@@ 3 2 -459.996969255173497
@@ 3 3 -459.957155091599759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7954 %
Double Excitation Contribution : 16.2046 %
||T1||/||T2|| : 2.2740
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 | 181 | | 0.894303 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.322262 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.096252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.183080
Printed all double excitations greater than 0.080510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6987 %
Double Excitation Contribution : 11.3013 %
||T1||/||T2|| : 2.8015
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 | 181 | | -0.190824 |
| 1 3 | 2 2 | 182 | | 0.855645 |
| 1 3 | 3 2 | 183 | | 0.309696 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.086693 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.149971 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.182758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.188360
Printed all double excitations greater than 0.067235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3670 %
Double Excitation Contribution : 8.6330 %
||T1||/||T2|| : 3.2532
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 | 182 | | -0.239153 |
| 1 3 | 3 2 | 183 | | 0.909039 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.125708 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.123600 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.061757 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.083980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.191172
Printed all double excitations greater than 0.058764
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= 0.456993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121718 3.312116
2 0.417187 11.352234
3 0.457001 12.435619
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.957147173413489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8040 %
Double Excitation Contribution : 16.1960 %
||T1||/||T2|| : 2.2747
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 | 181 | | 0.894356 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.322162 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.096230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.183089
Printed all double excitations greater than 0.080489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7061 %
Double Excitation Contribution : 11.2939 %
||T1||/||T2|| : 2.8026
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 | 181 | | -0.190759 |
| 1 3 | 2 2 | 182 | | 0.855672 |
| 1 3 | 3 2 | 183 | | 0.309793 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.086638 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.149966 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.182647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.188368
Printed all double excitations greater than 0.067213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3736 %
Double Excitation Contribution : 8.6264 %
||T1||/||T2|| : 3.2546
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 | 182 | | -0.239247 |
| 1 3 | 3 2 | 183 | | 0.909052 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.125631 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.123523 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.061719 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.083936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.191179
Printed all double excitations greater than 0.058742
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= 0.417187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121955 3.318556
2 0.417268 11.354426
Converged root to diff. -0.000081 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.996880260712430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8951 %
Double Excitation Contribution : 16.1049 %
||T1||/||T2|| : 2.2824
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 | 181 | | 0.894878 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.320982 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.096059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.183189
Printed all double excitations greater than 0.080262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8293 %
Double Excitation Contribution : 11.1707 %
||T1||/||T2|| : 2.8199
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 | 181 | | -0.189691 |
| 1 3 | 2 2 | 182 | | 0.856290 |
| 1 3 | 3 2 | 183 | | 0.310546 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.086294 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.148265 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.181309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.188499
Printed all double excitations greater than 0.066845
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123533 3.361509
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123526 3.361317
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.290621648806109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4434 %
Double Excitation Contribution : 15.5566 %
||T1||/||T2|| : 2.3298
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 | 181 | | 0.898018 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.313914 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.094964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.183786
Printed all double excitations greater than 0.078884
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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= 0.454938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1120123295 3.0480105348
2 0.3997493596 10.8777334112
3 0.4411360505 12.0039225602
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.302135433104240
@@ 3 2 -460.014398403045107
@@ 3 3 -459.973011712083405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2003 %
Double Excitation Contribution (+/-): 0.1813 % / 3.6184 %
||T1||/||T2|| : 5.0317
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 | 181 | | 0.954578 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.149376 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.049657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.196164
Printed all double excitations greater than 0.038986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3912 %
Double Excitation Contribution (+/-): 0.7784 % / 5.8303 %
||T1||/||T2|| : 3.7592
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 | 181 | | -0.223001 |
| 1 3 | 2 2 | 182 | | 0.822196 |
| 1 3 | 3 2 | 183 | | 0.411217 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.181265 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.065488 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.100564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.193278
Printed all double excitations greater than 0.051415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.6573 %
Double Excitation Contribution (+/-): 1.4066 % / 41.9361 %
||T1||/||T2|| : 1.1433
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 | 181 | | 0.315073 |
| 1 3 | 2 2 | 182 | | 0.375912 |
| 1 3 | 3 2 | 183 | | 0.457320 |
| 1 3 | 6 2 | 186 | | -0.289738 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.597489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.150542
Printed all double excitations greater than 0.131670
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= 0.441136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112078 3.049791
2 0.399817 10.879573
3 0.441460 12.012751
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= 0.441460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112077 3.049774
2 0.399817 10.879573
3 0.441454 12.012586
Converged root to diff. 0.000006 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.972693354823548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2087 %
Double Excitation Contribution (+/-): 0.1810 % / 3.6103 %
||T1||/||T2|| : 5.0375
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 | 181 | | 0.954633 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.149155 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.049624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.196172
Printed all double excitations greater than 0.038943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4649 %
Double Excitation Contribution (+/-): 0.7724 % / 5.7627 %
||T1||/||T2|| : 3.7818
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 | 181 | | -0.221948 |
| 1 3 | 2 2 | 182 | | 0.822674 |
| 1 3 | 3 2 | 183 | | 0.411637 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.179777 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.065153 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.100265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.193354
Printed all double excitations greater than 0.051128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.6521 %
Double Excitation Contribution (+/-): 1.4216 % / 41.9262 %
||T1||/||T2|| : 1.1432
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 | 181 | | 0.316369 |
| 1 3 | 2 2 | 182 | | 0.367329 |
| 1 3 | 3 2 | 183 | | 0.464703 |
| 1 3 | 6 2 | 186 | | -0.288342 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.597137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.150535
Printed all double excitations greater than 0.131678
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= 0.399817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112268 3.054972
2 0.400007 10.884743
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= 0.400007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112268 3.054969
2 0.400007 10.884752
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 -460.014140479001128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2338 %
Double Excitation Contribution (+/-): 0.1801 % / 3.5861 %
||T1||/||T2|| : 5.0549
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 | 181 | | 0.954795 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.148508 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.049518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.196198
Printed all double excitations greater than 0.038814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6720 %
Double Excitation Contribution (+/-): 0.7549 % / 5.5731 %
||T1||/||T2|| : 3.8474
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 | 181 | | -0.219055 |
| 1 3 | 2 2 | 182 | | 0.824162 |
| 1 3 | 3 2 | 183 | | 0.412378 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.175606 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.064140 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.099339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.193569
Printed all double excitations greater than 0.050311
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.112268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113467 3.087583
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.113467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113466 3.087561
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.300681972132850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3755 %
Double Excitation Contribution (+/-): 0.1750 % / 3.4495 %
||T1||/||T2|| : 5.1566
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 | 181 | | 0.955694 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.144816 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.048880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196342
Printed all double excitations greater than 0.038076
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
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= 0.546336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4815072234 13.1024780549
2 0.4870118629 13.2522669159
3 0.4885356965 13.2937325385
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.932640539259125
@@ 4 2 -459.927135899734026
@@ 4 3 -459.925612066097926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5121 %
Double Excitation Contribution : 93.4879 %
||T1||/||T2|| : 0.2639
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 | 125 | | -0.177526 |
| 3 2 | 1 2 | 79 | | -0.177526 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.901814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.051037
Printed all double excitations greater than 0.193378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2534 %
Double Excitation Contribution : 13.7466 %
||T1||/||T2|| : 2.5049
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 | 125 | | 0.632591 |
| 3 2 | 1 2 | 79 | | 0.632591 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.240400 |
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.094068 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.094069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.185745
Printed all double excitations greater than 0.074153
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7044 %
Double Excitation Contribution : 7.2956 %
||T1||/||T2|| : 3.5647
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 | 125 | | -0.653496 |
| 3 2 | 1 2 | 79 | | 0.653497 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.093439 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.093439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.192566
Printed all double excitations greater than 0.054021
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= 0.488536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484630 13.187459
2 0.487601 13.268302
3 0.488589 13.295192
Converged root to diff. -0.000054 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.925558439492704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.5838 %
Double Excitation Contribution : 71.4162 %
||T1||/||T2|| : 0.6326
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 | 125 | | -0.374852 |
| 3 2 | 1 2 | 79 | | -0.374852 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.777746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.106928
Printed all double excitations greater than 0.169016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.6703 %
Double Excitation Contribution : 34.3297 %
||T1||/||T2|| : 1.3831
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 | 125 | | 0.545977 |
| 2 3 | 2 2 | 126 | | -0.166552 |
| 3 2 | 1 2 | 79 | | 0.545977 |
| 3 2 | 2 2 | 80 | | -0.166552 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.501029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.162074
Printed all double excitations greater than 0.117183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7776 %
Double Excitation Contribution : 7.2224 %
||T1||/||T2|| : 3.5841
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 | 125 | | -0.653801 |
| 3 2 | 1 2 | 79 | | 0.653801 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.092567 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.092567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.192642
Printed all double excitations greater than 0.053749
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= 0.487601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484670 13.188537
2 0.487618 13.268762
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.926529713522996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.3606 %
Double Excitation Contribution : 70.6394 %
||T1||/||T2|| : 0.6447
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 | 125 | | -0.379834 |
| 3 2 | 1 2 | 79 | | -0.379834 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.773042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.108371
Printed all double excitations greater than 0.168095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.9551 %
Double Excitation Contribution : 35.0449 %
||T1||/||T2|| : 1.3614
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 | 125 | | 0.542795 |
| 2 3 | 2 2 | 126 | | -0.166296 |
| 3 2 | 1 2 | 79 | | 0.542795 |
| 3 2 | 2 2 | 80 | | -0.166296 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.507687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.161189
Printed all double excitations greater than 0.118397
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.484670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484793 13.191880
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.484793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484788 13.191745
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.929360022690162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.7875 %
Double Excitation Contribution : 68.2125 %
||T1||/||T2|| : 0.6826
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 | 125 | | -0.394989 |
| 3 2 | 1 2 | 79 | | -0.394989 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.758110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.112761
Printed all double excitations greater than 0.165182
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
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= 0.526560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4328257798 11.7777885905
2 0.4748803614 12.9221519669
3 0.4904937694 13.3470144114
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.981321982811039
@@ 4 2 -459.939267401260395
@@ 4 3 -459.923653993238645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2080 %
Double Excitation Contribution (+/-): 0.2430 % / 98.5490 %
||T1||/||T2|| : 0.1106
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 | 125 | | -0.051982 |
| 2 3 | 2 2 | 126 | | -0.050621 |
| 3 2 | 1 2 | 79 | | 0.051982 |
| 3 2 | 2 2 | 80 | | 0.050621 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.928799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.021982
Printed all double excitations greater than 0.198788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9778 %
Double Excitation Contribution (+/-): 0.3905 % / 1.6317 %
||T1||/||T2|| : 6.9607
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 | 125 | | 0.670208 |
| 3 2 | 1 2 | 79 | | 0.670208 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.048322 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.048322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.197967
Printed all double excitations greater than 0.028441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6903 %
Double Excitation Contribution (+/-): 0.4136 % / 1.8961 %
||T1||/||T2|| : 6.5035
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 | 125 | | 0.674413 |
| 3 2 | 1 2 | 79 | | -0.674413 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.049575 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.049575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.197677
Printed all double excitations greater than 0.030395
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= 0.490494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435165 11.841436
2 0.474900 12.922696
3 0.490531 13.348026
Converged root to diff. -0.000037 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.923616801470757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2959 %
Double Excitation Contribution (+/-): 0.2450 % / 98.4591 %
||T1||/||T2|| : 0.1146
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 | 125 | | -0.055124 |
| 2 3 | 2 2 | 126 | | -0.051472 |
| 3 2 | 1 2 | 79 | | 0.055124 |
| 3 2 | 2 2 | 80 | | 0.051472 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.927742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.022767
Printed all double excitations greater than 0.198700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9918 %
Double Excitation Contribution (+/-): 0.3868 % / 1.6214 %
||T1||/||T2|| : 6.9854
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 | 125 | | 0.670259 |
| 3 2 | 1 2 | 79 | | 0.670259 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.048067 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.048067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.197982
Printed all double excitations greater than 0.028342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7061 %
Double Excitation Contribution (+/-): 0.4093 % / 1.8846 %
||T1||/||T2|| : 6.5264
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 | 125 | | 0.674473 |
| 3 2 | 1 2 | 79 | | -0.674473 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.049287 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.049287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.197693
Printed all double excitations greater than 0.030291
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= 0.474900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436144 11.868077
2 0.474905 12.922833
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.939242371537148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3372 %
Double Excitation Contribution (+/-): 0.2458 % / 98.4170 %
||T1||/||T2|| : 0.1164
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 | 125 | | -0.056378 |
| 2 3 | 2 2 | 126 | | -0.052039 |
| 3 2 | 1 2 | 79 | | 0.056378 |
| 3 2 | 2 2 | 80 | | 0.052039 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.927279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.023127
Printed all double excitations greater than 0.198658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9961 %
Double Excitation Contribution (+/-): 0.3857 % / 1.6182 %
||T1||/||T2|| : 6.9931
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 | 125 | | 0.670274 |
| 3 2 | 1 2 | 79 | | 0.670274 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.048003 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.048003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.197986
Printed all double excitations greater than 0.028312
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.436144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438494 11.932021
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438355 11.928247
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438363 11.928468
Converged root to diff. -0.000008 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.975784615809403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4412 %
Double Excitation Contribution (+/-): 0.2476 % / 98.3112 %
||T1||/||T2|| : 0.1209
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 | 125 | | -0.059913 |
| 2 3 | 2 2 | 126 | | -0.052906 |
| 3 2 | 1 2 | 79 | | 0.059913 |
| 3 2 | 2 2 | 80 | | 0.052906 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.926179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.024010
Printed all double excitations greater than 0.198554
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0185335909
Total MP2 energy: -460.3815907874
Total CC2 energy: -460.3837840055
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3118483 | 8.48582 | 68442.789 | 96.63 |
| ^1A1 | 2 | 0.5090700 | 13.85250 | 111727.947 | 96.12 |
| ^1A1 | 3 | 0.5448540 | 14.82623 | 119581.628 | 96.05 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1349630 | 3.67253 | 29620.948 | 99.53 |
| ^3A1 | 2 | 0.4590643 | 12.49177 | 100752.958 | 98.89 |
| ^3A1 | 3 | 0.4876990 | 13.27096 | 107037.555 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1403639 | 3.81950 | 30806.318 | 94.15 |
| ^1B1 | 2 | 0.4214375 | 11.46790 | 92494.837 | 94.73 |
| ^1B1 | 3 | 0.4571308 | 12.43916 | 100328.619 | 94.94 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1244435 | 3.38628 | 27312.200 | 98.60 |
| ^3B1 | 2 | 0.4075987 | 11.09132 | 89457.572 | 98.49 |
| ^3B1 | 3 | 0.4494453 | 12.23003 | 98641.845 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1403639 | 3.81950 | 30806.318 | 94.15 |
| ^1B2 | 2 | 0.4214375 | 11.46790 | 92494.837 | 94.73 |
| ^1B2 | 3 | 0.4571308 | 12.43916 | 100328.619 | 94.94 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1244435 | 3.38628 | 27312.200 | 98.60 |
| ^3B2 | 2 | 0.4075987 | 11.09132 | 89457.572 | 98.49 |
| ^3B2 | 3 | 0.4494453 | 12.23003 | 98641.845 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4906396 | 13.35098 | 107682.955 | 95.79 |
| ^1A2 | 2 | 0.4927041 | 13.40716 | 108136.053 | 95.91 |
| ^1A2 | 3 | 0.5491614 | 14.94344 | 120526.987 | 96.31 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4776254 | 12.99685 | 104826.648 | 98.72 |
| ^3A2 | 2 | 0.4942901 | 13.45032 | 108484.130 | 98.55 |
| ^3A2 | 3 | 0.5290193 | 14.39535 | 116106.313 | 98.92 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0719357118
2 ^1A1 -459.8747140149
3 ^1A1 -459.8389300113
1 ^3A1 -460.2488210367
2 ^3A1 -459.9247197449
3 ^3A1 -459.8960850179
1 ^1B1 -460.2434200917
2 ^1B1 -459.9623465138
3 ^1B1 -459.9266531795
1 ^3B1 -460.2593404636
2 ^3B1 -459.9761853122
3 ^3B1 -459.9343386877
1 ^1B2 -460.2434200917
2 ^1B2 -459.9623465138
3 ^1B2 -459.9266531795
1 ^3B2 -460.2593404636
2 ^3B2 -459.9761853122
3 ^3B2 -459.9343386877
1 ^1A2 -459.8931443555
2 ^1A2 -459.8910798918
3 ^1A2 -459.8346226397
1 ^3A2 -459.9061586505
2 ^3A2 -459.8894939340
3 ^3A2 -459.8547647130
Total SCF energy: -460.0185335909
Total RSTAR energy: -460.3837840055
Total CCSD energy: -460.4000288198
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3094520 | 8.42062 | 67916.864 | 93.01 |
| ^1A1 | 2 | 0.5017405 | 13.65305 | 110119.314 | 84.95 |
| ^1A1 | 3 | 0.5273212 | 14.34914 | 115733.632 | 72.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1357887 | 3.69500 | 29802.178 | 99.39 |
| ^3A1 | 2 | 0.4583827 | 12.47323 | 100603.379 | 98.76 |
| ^3A1 | 3 | 0.4876814 | 13.27049 | 107033.697 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1322654 | 3.59913 | 29028.909 | 88.24 |
| ^1B1 | 2 | 0.4224602 | 11.49573 | 92719.302 | 93.06 |
| ^1B1 | 3 | 0.4616964 | 12.56340 | 101330.656 | 94.14 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1196091 | 3.25473 | 26251.160 | 97.30 |
| ^3B1 | 2 | 0.4065384 | 11.06247 | 89224.865 | 97.81 |
| ^3B1 | 3 | 0.4549376 | 12.37948 | 99847.252 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1322654 | 3.59913 | 29028.909 | 88.24 |
| ^1B2 | 2 | 0.4224602 | 11.49573 | 92719.302 | 93.06 |
| ^1B2 | 3 | 0.4616964 | 12.56340 | 101330.656 | 94.14 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1196091 | 3.25473 | 26251.160 | 97.30 |
| ^3B2 | 2 | 0.4065384 | 11.06247 | 89224.865 | 97.81 |
| ^3B2 | 3 | 0.4549376 | 12.37948 | 99847.252 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4894987 | 13.31994 | 107432.554 | 94.63 |
| ^1A2 | 2 | 0.4913937 | 13.37150 | 107848.448 | 94.80 |
| ^1A2 | 3 | 0.5463364 | 14.86657 | 119906.974 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4769312 | 12.97796 | 104674.308 | 98.58 |
| ^3A2 | 2 | 0.4928812 | 13.41198 | 108174.924 | 98.40 |
| ^3A2 | 3 | 0.5265597 | 14.32842 | 115566.494 | 98.65 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0905768162
2 ^1A1 -459.8982883012
3 ^1A1 -459.8727075858
1 ^3A1 -460.2642401054
2 ^3A1 -459.9416460919
3 ^3A1 -459.9123474082
1 ^1B1 -460.2677633754
2 ^1B1 -459.9775685917
3 ^1B1 -459.9383323753
1 ^3B1 -460.2804197328
2 ^3B1 -459.9934904170
3 ^3B1 -459.9450912633
1 ^1B2 -460.2677633754
2 ^1B2 -459.9775685917
3 ^1B2 -459.9383323753
1 ^3B2 -460.2804197328
2 ^3B2 -459.9934904170
3 ^3B2 -459.9450912633
1 ^1A2 -459.9105300804
2 ^1A2 -459.9086351306
3 ^1A2 -459.8536924412
1 ^3A2 -459.9230975768
2 ^3A2 -459.9071475972
3 ^3A2 -459.8734691243
Total SCF energy: -460.0185335909
Total RSTAR energy: -460.4000288198
Total CC3 energy: -460.4141477626
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3029792 | 8.24448 | 66496.252 | 91.04 |
| ^1A1 | 2 | 0.4710071 | 12.81676 | 103374.107 | 42.71 |
| ^1A1 | 3 | 0.5056079 | 13.75829 | 110968.097 | 82.79 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1388773 | 3.77904 | 30480.046 | 99.30 |
| ^3A1 | 2 | 0.4570908 | 12.43807 | 100319.835 | 98.26 |
| ^3A1 | 3 | 0.4861222 | 13.22806 | 106691.488 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1235261 | 3.36132 | 27110.848 | 84.44 |
| ^1B1 | 2 | 0.4172675 | 11.35443 | 91579.630 | 88.83 |
| ^1B1 | 3 | 0.4570006 | 12.43562 | 100300.035 | 91.37 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1134658 | 3.08756 | 24902.862 | 96.38 |
| ^3B1 | 2 | 0.4000073 | 10.88475 | 87791.450 | 93.67 |
| ^3B1 | 3 | 0.4414544 | 12.01259 | 96888.043 | 56.65 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1235261 | 3.36132 | 27110.848 | 84.44 |
| ^1B2 | 2 | 0.4172675 | 11.35443 | 91579.630 | 88.83 |
| ^1B2 | 3 | 0.4570006 | 12.43562 | 100300.035 | 91.37 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1134658 | 3.08756 | 24902.862 | 96.38 |
| ^3B2 | 2 | 0.4000073 | 10.88475 | 87791.450 | 93.67 |
| ^3B2 | 3 | 0.4414544 | 12.01259 | 96888.043 | 56.65 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4847877 | 13.19175 | 106398.610 | 31.79 |
| ^1A2 | 2 | 0.4876180 | 13.26876 | 107019.791 | 64.96 |
| ^1A2 | 3 | 0.4885893 | 13.29519 | 107232.961 | 92.78 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4383631 | 11.92847 | 96209.589 | 1.44 |
| ^3A2 | 2 | 0.4749054 | 12.92283 | 104229.685 | 98.00 |
| ^3A2 | 3 | 0.4905310 | 13.34803 | 107659.101 | 97.71 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.1111685423
2 ^1A1 -459.9431406683
3 ^1A1 -459.9085399048
1 ^3A1 -460.2752704524
2 ^3A1 -459.9570569558
3 ^3A1 -459.9280255701
1 ^1B1 -460.2906216488
2 ^1B1 -459.9968802607
3 ^1B1 -459.9571471734
1 ^3B1 -460.3006819721
2 ^3B1 -460.0141404790
3 ^3B1 -459.9726933548
1 ^1B2 -460.2906216488
2 ^1B2 -459.9968802607
3 ^1B2 -459.9571471734
1 ^3B2 -460.3006819721
2 ^3B2 -460.0141404790
3 ^3B2 -459.9726933548
1 ^1A2 -459.9293600227
2 ^1A2 -459.9265297135
3 ^1A2 -459.9255584395
1 ^3A2 -459.9757846158
2 ^3A2 -459.9392423715
3 ^3A2 -459.9236168015
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 77200.349 59314.341
Date and time (Linux) : Thu Jan 23 12:08:59 2020
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 21 hours 26 minutes 44 seconds
Total wall time used in DALTON: 16 hours 28 minutes 35 seconds
Date and time (Linux) : Thu Jan 23 12:08:59 2020
Host name : nazare076.cluster
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