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BSE-PES/Data/diatomics/HCl/QZ/hcl_hcl-33.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +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 19:35:54 2020
Host name : nazare095.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 3.300
*******************************************************************
*********** 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 0.09244385 Isotope 1
1 : 0.00000000 0.00000000 -3.20755615 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 -3.2075561535
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0924438465
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 : 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.7463 Angstrom ( 3.3000 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 2.987278 0.000000 1.000000 0.000000
IC 2.987278 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 169177.11 MHz ( 5.643141 cm-1)
@ Nuclear repulsion energy : 5.151515151515 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 -1.63601076 -4.15832431 -13.87067687
Time used in DERHAM is 0.20 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120115 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 2.87 seconds
Total CPU time used in HERMIT: 3.41 seconds
Total wall time used in HERMIT: 0.87 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
-104.884257 -10.683723 -8.072319 -2.407274 -0.661603
-0.333481 -0.222224 -0.189731 -0.021535
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 19:35:55 2020
Host name : nazare095.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 0.87 seconds
WALL time used in FORMSUP is 0.29 seconds
@ 1 -459.975118520 1.40D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.004273
@ MULPOP H 0.08; Cl -0.08;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.035044036 2.64D-01 -5.99D-02 5 2 2 0
Virial theorem: -V/T = 1.999684
@ MULPOP H 0.20; Cl -0.20;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.039168641 8.20D-02 -4.12D-03 5 2 2 0
Virial theorem: -V/T = 2.001151
@ MULPOP H 0.19; Cl -0.19;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.039651884 2.03D-02 -4.83D-04 5 2 2 0
Virial theorem: -V/T = 2.000711
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 5 -460.039733896 6.31D-03 -8.20D-05 5 2 2 0
Virial theorem: -V/T = 2.000746
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 6 -460.039742891 1.64D-03 -8.99D-06 5 2 2 0
Virial theorem: -V/T = 2.000755
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 7 -460.039743325 2.52D-04 -4.34D-07 5 2 2 0
Virial theorem: -V/T = 2.000757
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 8 -460.039743334 6.22D-05 -8.91D-09 5 2 2 0
Virial theorem: -V/T = 2.000757
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 9 -460.039743334 1.22D-05 -5.22D-10 5 2 2 0
Virial theorem: -V/T = 2.000757
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 10 -460.039743334 1.37D-06 -1.94D-11 5 2 2 0
Virial theorem: -V/T = 2.000757
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 11 -460.039743334 3.19D-07 -2.84D-13 5 2 2 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -460.039743334336 3.19D-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 -104.86054135 -10.58025168 -8.04676824 -1.06445354 -0.52990808
0.01119468 0.23411897 0.25208514 0.35632768 0.52569573
0.61742277 0.93354596 0.94190409 1.12965336 1.38910999
1.45812140 1.47900765 1.51783003 1.96107207 2.12580731
2.23759824 2.35061461 2.46814826 3.07977735 3.21111013
2 B1 -8.04537003 -0.46685582 0.30171288 0.42551656 0.69897960
1.13961375 1.45077788 1.56720151 1.62837407 1.89517860
2.31250134 2.58662201 3.93040936 3.98368104 4.05324239
4.30265244 4.49903523 4.52931990 5.99024571 6.22899200
6.53872286 8.45242958
3 B2 -8.04537003 -0.46685582 0.30171288 0.42551656 0.69897960
1.13961375 1.45077788 1.56720151 1.62837407 1.89517860
2.31250134 2.58662201 3.93040936 3.98368104 4.05324239
4.30265244 4.49903523 4.52931990 5.99024571 6.22899200
6.53872286 8.45242958
4 A2 0.52569573 1.47900765 1.51783003 2.12580731 3.92862908
3.94860187 4.01909592 4.30219904 6.10139483 8.08984984
8.71561018
E(LUMO) : 0.01119468 au (symmetry 1)
- E(HOMO) : -0.46685582 au (symmetry 3)
------------------------------------------
gap : 0.47805050 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.736 0.506
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.039743334336
@ Nuclear repulsion: 5.151515151515
@ Electronic energy: -465.191258485851
@ Final gradient norm: 0.000000318687
Date and time (Linux) : Wed Jan 22 19:35:55 2020
Host name : nazare095.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 -0.0004 -0.0002 0.1516 0.5852 0.6705 0.1093
2 H :s 0.0000 0.0000 -0.0001 -0.0049 -0.0199 0.0106 -0.2285
3 H :s -0.0000 0.0003 -0.0001 -0.0343 -0.0334 -0.3071 2.1451
4 H :s -0.0000 0.0002 -0.0000 -0.0347 -0.0591 0.9496 -1.7476
5 H :pz -0.0000 -0.0000 -0.0000 -0.0018 0.0024 0.0155 -0.0649
6 H :pz 0.0000 -0.0001 -0.0000 0.0155 0.0060 -0.0742 0.2378
7 H :pz -0.0000 0.0001 -0.0001 0.0082 0.0287 0.0118 -0.1305
8 H :dxx -0.0000 -0.0000 0.0000 0.0002 0.0004 0.0026 -0.0106
9 H :dyy -0.0000 -0.0000 0.0000 0.0002 0.0004 0.0026 -0.0106
10 H :dzz -0.0000 -0.0000 -0.0000 0.0004 0.0008 0.0024 -0.0101
11 H :dxx 0.0000 -0.0000 -0.0000 0.0007 -0.0005 0.0210 -0.1299
12 H :dyy 0.0000 -0.0000 -0.0000 0.0007 -0.0005 0.0210 -0.1299
13 H :dzz 0.0000 0.0000 -0.0000 0.0030 0.0033 0.0236 -0.1261
14 H :fxxz -0.0000 -0.0000 -0.0000 -0.0011 0.0001 0.0072 -0.0262
15 H :fyyz -0.0000 -0.0000 -0.0000 -0.0011 0.0001 0.0072 -0.0262
16 H :fzzz 0.0000 0.0000 0.0000 -0.0009 0.0006 0.0067 -0.0240
17 Cl :s 1.0002 -0.0001 -0.0000 0.0001 -0.0002 -0.0001 -0.0059
18 Cl :s 0.0025 -1.0030 0.0014 -0.0008 -0.0067 -0.0071 -0.0999
19 Cl :s 0.0065 -0.0088 -0.0076 0.9720 -0.1804 -0.2167 -0.1876
20 Cl :s 0.0011 0.0093 -0.0009 0.0164 0.0106 0.0565 1.8734
21 Cl :s -0.0034 -0.0167 0.0011 -0.0333 0.0002 0.2521 -1.4885
22 Cl :s -0.0015 0.0007 0.0021 -0.0048 -0.0979 -1.0070 -3.3441
23 Cl :pz -0.0022 -0.0046 0.9877 -0.0001 0.0105 -0.0920 0.0332
24 Cl :pz -0.0070 -0.0257 -0.0389 -0.0147 -0.7019 0.2430 0.3470
25 Cl :pz 0.0041 0.0163 0.0253 0.0121 0.0080 0.4261 -0.1509
26 Cl :pz 0.0043 0.0162 0.0254 -0.0182 -0.0421 -0.6991 0.2987
27 Cl :pz 0.0016 0.0059 0.0081 0.0035 0.0204 0.6194 -0.2067
28 Cl :dxx -0.0006 0.0030 0.0012 -0.0000 -0.0070 -0.0076 0.0406
29 Cl :dyy -0.0006 0.0030 0.0012 -0.0000 -0.0070 -0.0076 0.0406
30 Cl :dzz -0.0006 -0.0002 -0.0011 0.0020 0.0159 0.0180 0.0843
31 Cl :dxx -0.0001 -0.0039 -0.0008 0.0017 0.0096 0.0188 0.2519
32 Cl :dyy -0.0001 -0.0039 -0.0008 0.0017 0.0096 0.0188 0.2519
33 Cl :dzz -0.0000 0.0050 0.0056 -0.0004 -0.0106 -0.0104 0.2383
34 Cl :dxx -0.0001 0.0011 0.0001 0.0032 0.0020 0.0900 0.6576
35 Cl :dyy -0.0001 0.0011 0.0001 0.0032 0.0020 0.0900 0.6576
36 Cl :dzz -0.0001 0.0009 0.0002 0.0040 0.0298 0.0964 0.7919
40 Cl :fxxz -0.0001 -0.0005 -0.0009 0.0030 0.0067 0.0930 -0.0360
41 Cl :fyyz -0.0001 -0.0005 -0.0009 0.0030 0.0067 0.0930 -0.0360
42 Cl :fzzz -0.0001 -0.0004 -0.0010 0.0013 0.0007 0.0952 -0.0334
43 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0012 -0.0016 0.0140
44 Cl :g500 -0.0001 0.0014 0.0003 0.0002 -0.0024 -0.0032 0.0281
45 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0012 0.0028 0.0286
46 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0012 -0.0016 0.0140
47 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0012 0.0028 0.0286
48 Cl :g500 -0.0000 -0.0001 -0.0005 0.0008 0.0032 0.0046 0.0170
Orbital 8 9 10 11 12 13 14
1 H :s -0.0351 -0.1911 0.0000 -0.1753 0.7143 -0.6637 -2.3751
2 H :s -0.1311 -0.0472 -0.0000 -0.1737 -0.0298 0.0326 -1.4654
3 H :s 1.1459 0.1160 -0.0000 1.5350 0.3740 -0.1519 6.9790
4 H :s -1.2131 2.1026 -0.0000 -0.6179 0.5185 -1.7020 -0.0402
5 H :pz 0.0019 0.1591 0.0000 -0.4549 0.4380 -0.6122 0.2552
6 H :pz 0.0059 -0.5710 -0.0000 1.6449 -1.6355 2.2751 -0.9808
7 H :pz 0.1258 0.5545 0.0000 -0.9583 1.7830 -2.2131 1.2600
8 H :dxx -0.0038 0.0017 0.0013 -0.0052 0.0100 -0.0078 -0.0256
9 H :dyy -0.0038 0.0017 -0.0013 -0.0052 0.0100 -0.0078 -0.0256
10 H :dzz -0.0062 0.0015 0.0000 -0.0077 -0.0007 -0.0016 -0.0341
11 H :dxx -0.0690 -0.0107 -0.0078 -0.0911 0.0259 -0.0261 -0.5571
12 H :dyy -0.0690 -0.0107 0.0078 -0.0911 0.0259 -0.0261 -0.5571
13 H :dzz -0.0511 0.0428 -0.0000 -0.0447 0.1124 -0.1082 -0.4631
14 H :fxxz 0.0009 0.0597 0.0003 -0.1668 0.1629 -0.2214 0.0878
15 H :fyyz 0.0009 0.0597 -0.0003 -0.1668 0.1629 -0.2214 0.0878
16 H :fzzz -0.0002 0.0605 0.0000 -0.1676 0.1643 -0.2313 0.0983
17 Cl :s 0.0114 -0.0060 -0.0000 -0.0026 0.0239 0.0208 -0.0025
18 Cl :s 0.1912 -0.1031 0.0000 -0.0462 0.4556 0.4003 -0.0469
19 Cl :s 0.2316 -0.1199 -0.0000 -0.0900 1.7054 1.5515 -0.1576
20 Cl :s -3.8839 2.3738 -0.0000 0.9412 -8.7173 -8.4670 1.2183
21 Cl :s 1.7640 0.0764 0.0000 -0.8198 10.9950 7.6931 -1.3737
22 Cl :s 10.3393 -9.1799 0.0000 -1.4081 8.2649 15.7542 -2.2197
23 Cl :pz -0.3930 -1.0013 -0.0000 -0.5277 -0.4292 0.0132 -0.9444
24 Cl :pz -1.5251 -3.9099 -0.0000 -1.9269 -1.0869 -0.1782 -2.9626
25 Cl :pz 1.9127 4.4108 0.0000 2.3334 3.0956 -0.6139 5.2931
26 Cl :pz -3.3656 -7.1264 0.0000 -3.8405 -6.4112 1.5641 -9.4678
27 Cl :pz 1.0503 3.9097 0.0000 1.2213 1.5852 -1.6131 2.2223
28 Cl :dxx -0.1146 0.0489 -0.0684 0.0748 -0.2182 -0.2372 0.0513
29 Cl :dyy -0.1146 0.0489 0.0684 0.0748 -0.2182 -0.2372 0.0513
30 Cl :dzz -0.1015 0.0891 0.0000 -0.0705 -0.2421 -0.1350 -0.0252
31 Cl :dxx -0.5157 0.3381 -0.0532 0.1130 -1.1645 -1.1431 0.1112
32 Cl :dyy -0.5157 0.3381 0.0532 0.1130 -1.1645 -1.1431 0.1112
33 Cl :dzz -0.5229 0.2913 -0.0000 0.1718 -1.2046 -1.2000 0.2844
34 Cl :dxx -1.7681 1.3800 -0.4864 0.5523 -2.3087 -3.3693 0.4196
35 Cl :dyy -1.7681 1.3800 0.4864 0.5523 -2.3087 -3.3693 0.4196
36 Cl :dzz -1.8038 1.1712 -0.0000 -0.1230 -3.2138 -2.3260 -0.0886
37 Cl :fxxz 0.0137 0.0213 -0.0001 0.0070 0.0381 -0.0179 0.0456
38 Cl :fyyz 0.0137 0.0213 0.0001 0.0070 0.0381 -0.0179 0.0456
39 Cl :fzzz 0.0076 0.0074 -0.0000 0.0059 0.0208 -0.0007 0.0255
40 Cl :fxxz 0.4382 0.9216 0.0035 0.5029 0.8506 -0.2016 1.2335
41 Cl :fyyz 0.4382 0.9216 -0.0035 0.5029 0.8506 -0.2016 1.2335
42 Cl :fzzz 0.4605 0.9792 -0.0000 0.5155 0.9189 -0.2701 1.4444
43 Cl :g500 -0.0304 0.0135 0.0084 0.0086 -0.0668 -0.0587 0.0171
44 Cl :g500 -0.0608 0.0270 -0.0000 0.0172 -0.1336 -0.1175 0.0342
45 Cl :g500 -0.0588 0.0419 0.0071 0.0182 -0.1134 -0.1187 0.0094
46 Cl :g500 -0.0304 0.0135 -0.0084 0.0086 -0.0668 -0.0587 0.0171
47 Cl :g500 -0.0588 0.0419 -0.0071 0.0182 -0.1134 -0.1187 0.0094
48 Cl :g500 -0.0289 0.0252 0.0000 -0.0007 -0.0524 -0.0556 -0.0123
Orbital 15
1 H :s -0.6474
2 H :s -0.7014
3 H :s 3.5143
4 H :s -0.6678
5 H :pz 0.6187
6 H :pz -2.4191
7 H :pz 1.6721
10 H :dzz -0.0143
11 H :dxx -0.2035
12 H :dyy -0.2035
13 H :dzz -0.3313
14 H :fxxz 0.2191
15 H :fyyz 0.2191
16 H :fzzz 0.2307
18 Cl :s 0.1254
19 Cl :s 0.5057
20 Cl :s -3.2467
21 Cl :s 3.2216
22 Cl :s 4.6617
23 Cl :pz 3.2657
24 Cl :pz 10.6815
25 Cl :pz -15.3376
26 Cl :pz 25.1185
27 Cl :pz -4.6904
28 Cl :dxx 0.0401
29 Cl :dyy 0.0401
30 Cl :dzz -0.2780
31 Cl :dxx -0.6039
32 Cl :dyy -0.6039
33 Cl :dzz -0.1783
34 Cl :dxx -1.1908
35 Cl :dyy -1.1908
36 Cl :dzz -1.3006
37 Cl :fxxz -0.0698
38 Cl :fyyz -0.0698
39 Cl :fzzz -0.0454
40 Cl :fxxz -3.2980
41 Cl :fyyz -3.2980
42 Cl :fzzz -3.4610
43 Cl :g500 0.0109
44 Cl :g500 0.0217
45 Cl :g500 -0.0772
46 Cl :g500 0.0109
47 Cl :g500 -0.0772
48 Cl :g500 -0.0760
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0000 0.0039 -0.0696 -0.4577 -0.6152 -0.1327 0.4955
2 H :px 0.0001 -0.0083 0.2425 1.6484 2.2486 0.4974 -1.8676
3 H :px 0.0001 0.0181 -0.1364 -0.9632 -1.4595 -0.1372 0.2759
4 H :dxz -0.0000 0.0000 -0.0005 -0.0018 0.0001 -0.0030 0.0178
5 H :dxz 0.0001 0.0031 0.0075 0.0068 0.0058 0.0345 -0.1549
6 H :fxxx -0.0000 0.0012 -0.0262 -0.1715 -0.2289 -0.0518 0.1902
7 H :fxyy -0.0000 0.0012 -0.0262 -0.1715 -0.2289 -0.0518 0.1902
8 H :fxzz -0.0000 0.0014 -0.0242 -0.1714 -0.2339 -0.0473 0.1860
9 Cl :px 1.0020 -0.0067 1.2280 -0.2196 -0.1126 3.2700 0.2654
10 Cl :px 0.0025 0.9545 4.7212 -0.7747 -0.3794 10.4883 0.8984
11 Cl :px -0.0052 0.0271 -5.3310 0.9137 0.4861 -15.8092 -1.1590
12 Cl :px -0.0040 -0.0278 8.4342 -1.3734 -0.7828 26.1031 1.7194
13 Cl :px -0.0009 0.0356 -3.2325 0.7401 0.6063 -4.8323 -0.3921
14 Cl :dxz -0.0028 -0.0021 0.0066 0.1082 -0.1220 -0.0086 0.7325
15 Cl :dxz 0.0079 0.0009 0.0052 0.0157 -0.0726 0.0164 -1.3043
16 Cl :dxz -0.0001 -0.0068 0.0442 0.5292 -0.9329 0.0054 -0.8955
17 Cl :fxxx 0.0005 -0.0008 -0.0167 0.0033 0.0023 -0.0659 -0.0087
18 Cl :fxyy 0.0005 -0.0008 -0.0167 0.0033 0.0023 -0.0659 -0.0087
19 Cl :fxzz 0.0007 0.0004 -0.0153 -0.0036 -0.0028 -0.0671 0.0193
20 Cl :fxxx 0.0003 0.0032 -1.1389 0.1825 0.1004 -3.5895 -0.1691
21 Cl :fxyy 0.0003 0.0032 -1.1389 0.1825 0.1004 -3.5895 -0.1691
22 Cl :fxzz 0.0001 0.0080 -1.1394 0.1975 0.1050 -3.5839 -0.5511
23 Cl :g500 -0.0008 -0.0001 -0.0013 -0.0026 0.0128 -0.0040 0.2431
24 Cl :g500 -0.0008 -0.0001 -0.0013 -0.0026 0.0128 -0.0040 0.2431
25 Cl :g500 -0.0008 -0.0002 -0.0007 -0.0010 0.0091 -0.0029 0.2452
Orbital 8 9 10 11 12
1 H :px 0.0000 -0.5857 -2.1694 -0.0387 0.3248
2 H :px -0.0000 2.2484 8.2624 0.1303 -1.2459
3 H :px -0.0000 -0.9160 -1.6497 -0.0943 0.8598
4 H :dxz 0.0000 -0.0231 0.0090 0.0086 -0.1335
5 H :dxz -0.0000 0.1752 -0.0904 -0.0879 1.2251
6 H :fxxx -0.0008 -0.2166 -0.8253 -0.0160 0.1227
7 H :fxyy 0.0023 -0.2166 -0.8253 -0.0160 0.1227
8 H :fxzz 0.0000 -0.2381 -0.8204 -0.0109 0.1105
9 Cl :px 0.0000 -0.2017 -0.3013 1.0234 -0.3581
10 Cl :px 0.0000 -0.7097 -0.9848 4.7233 -1.0824
11 Cl :px -0.0000 1.0293 1.4095 -11.4803 0.7550
12 Cl :px -0.0000 -1.8462 -2.2311 30.8963 0.4820
13 Cl :px -0.0000 0.5309 0.6349 -2.7444 0.1567
14 Cl :dxz -0.0000 0.5857 0.0897 0.0144 -0.0310
15 Cl :dxz 0.0000 -1.0000 -0.1119 -0.0474 0.1909
16 Cl :dxz -0.0000 -0.8181 -0.1693 -0.0800 0.7193
17 Cl :fxxx 0.0216 0.0156 -0.0000 -0.1834 -0.0212
18 Cl :fxyy -0.0649 0.0156 -0.0000 -0.1834 -0.0212
19 Cl :fxzz 0.0000 -0.0317 0.0271 -0.1836 0.0155
20 Cl :fxxx -0.2167 0.1290 0.3656 -4.2237 0.0556
21 Cl :fxyy 0.6501 0.1290 0.3656 -4.2237 0.0556
22 Cl :fxzz -0.0000 0.7468 0.0813 -4.1538 -0.5375
23 Cl :g500 0.0005 0.1850 0.0276 0.0066 -0.0128
24 Cl :g500 -0.0015 0.1850 0.0276 0.0066 -0.0128
25 Cl :g500 -0.0000 0.1870 0.0061 0.0115 -0.0874
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0000 0.0039 -0.0696 -0.4577 -0.6152 -0.1327 0.4955
2 H :py 0.0001 -0.0083 0.2425 1.6484 2.2486 0.4974 -1.8676
3 H :py 0.0001 0.0181 -0.1364 -0.9632 -1.4595 -0.1372 0.2759
4 H :dyz -0.0000 0.0000 -0.0005 -0.0018 0.0001 -0.0030 0.0178
5 H :dyz 0.0001 0.0031 0.0075 0.0068 0.0058 0.0345 -0.1549
6 H :fxxy -0.0000 0.0012 -0.0262 -0.1715 -0.2289 -0.0518 0.1902
7 H :fyyy -0.0000 0.0012 -0.0262 -0.1715 -0.2289 -0.0518 0.1902
8 H :fyzz -0.0000 0.0014 -0.0242 -0.1714 -0.2339 -0.0473 0.1860
9 Cl :py 1.0020 -0.0067 1.2280 -0.2196 -0.1126 3.2700 0.2654
10 Cl :py 0.0025 0.9545 4.7212 -0.7747 -0.3794 10.4883 0.8984
11 Cl :py -0.0052 0.0271 -5.3310 0.9137 0.4861 -15.8092 -1.1590
12 Cl :py -0.0040 -0.0278 8.4342 -1.3734 -0.7828 26.1031 1.7194
13 Cl :py -0.0009 0.0356 -3.2325 0.7401 0.6063 -4.8323 -0.3921
14 Cl :dyz -0.0028 -0.0021 0.0066 0.1082 -0.1220 -0.0086 0.7325
15 Cl :dyz 0.0079 0.0009 0.0052 0.0157 -0.0726 0.0164 -1.3043
16 Cl :dyz -0.0001 -0.0068 0.0442 0.5292 -0.9329 0.0054 -0.8955
17 Cl :fxxy 0.0005 -0.0008 -0.0167 0.0033 0.0023 -0.0659 -0.0087
18 Cl :fyyy 0.0005 -0.0008 -0.0167 0.0033 0.0023 -0.0659 -0.0087
19 Cl :fyzz 0.0007 0.0004 -0.0153 -0.0036 -0.0028 -0.0671 0.0193
20 Cl :fxxy 0.0003 0.0032 -1.1389 0.1825 0.1004 -3.5895 -0.1691
21 Cl :fyyy 0.0003 0.0032 -1.1389 0.1825 0.1004 -3.5895 -0.1691
22 Cl :fyzz 0.0001 0.0080 -1.1394 0.1975 0.1050 -3.5839 -0.5511
23 Cl :g500 -0.0008 -0.0001 -0.0013 -0.0026 0.0128 -0.0040 0.2431
24 Cl :g500 -0.0008 -0.0001 -0.0013 -0.0026 0.0128 -0.0040 0.2431
25 Cl :g500 -0.0008 -0.0002 -0.0007 -0.0010 0.0091 -0.0029 0.2452
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.5857 -2.1694 -0.0387 0.3248
2 H :py -0.0000 2.2484 8.2624 0.1303 -1.2459
3 H :py -0.0000 -0.9160 -1.6497 -0.0943 0.8598
4 H :dyz 0.0000 -0.0231 0.0090 0.0086 -0.1335
5 H :dyz -0.0000 0.1752 -0.0904 -0.0879 1.2251
6 H :fxxy 0.0023 -0.2166 -0.8253 -0.0160 0.1227
7 H :fyyy -0.0008 -0.2166 -0.8253 -0.0160 0.1227
8 H :fyzz 0.0000 -0.2381 -0.8204 -0.0109 0.1105
9 Cl :py 0.0000 -0.2017 -0.3013 1.0234 -0.3581
10 Cl :py 0.0000 -0.7097 -0.9848 4.7233 -1.0824
11 Cl :py -0.0000 1.0293 1.4095 -11.4803 0.7550
12 Cl :py 0.0000 -1.8462 -2.2311 30.8963 0.4820
13 Cl :py -0.0000 0.5309 0.6349 -2.7444 0.1567
14 Cl :dyz -0.0000 0.5857 0.0897 0.0144 -0.0310
15 Cl :dyz 0.0000 -1.0000 -0.1119 -0.0474 0.1909
16 Cl :dyz -0.0000 -0.8181 -0.1693 -0.0800 0.7193
17 Cl :fxxy -0.0649 0.0156 -0.0000 -0.1834 -0.0212
18 Cl :fyyy 0.0216 0.0156 -0.0000 -0.1834 -0.0212
19 Cl :fyzz 0.0000 -0.0317 0.0271 -0.1836 0.0155
20 Cl :fxxy 0.6501 0.1290 0.3656 -4.2237 0.0556
21 Cl :fyyy -0.2167 0.1290 0.3656 -4.2237 0.0556
22 Cl :fyzz -0.0000 0.7468 0.0813 -4.1538 -0.5375
23 Cl :g500 -0.0015 0.1850 0.0276 0.0066 -0.0128
24 Cl :g500 0.0005 0.1850 0.0276 0.0066 -0.0128
25 Cl :g500 -0.0000 0.1870 0.0061 0.0115 -0.0874
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy -0.0025 -0.0161 0.0357 -0.1376 0.0007 -0.0000 0.0003
2 H :dxy 0.0155 0.1051 -0.2384 1.0547 -0.1349 0.0000 0.0473
3 H :fxyz -0.0006 -0.0027 -0.0067 -0.0093 0.1061 0.0000 -0.0053
4 Cl :dxy 0.1369 -0.9004 -0.2055 0.0858 -0.0730 0.0000 -0.3755
5 Cl :dxy 0.1063 1.5674 0.3723 -0.1567 -0.4015 -0.0000 -2.4391
6 Cl :dxy 0.9729 0.9795 0.2633 -0.2055 -0.0856 0.0000 -0.6139
7 Cl :fxyz 0.0003 0.0231 -0.0982 -0.0089 -0.0760 0.0000 0.0565
8 Cl :fxyz -0.0070 -0.1946 0.9746 0.3913 0.0281 -0.0000 -0.0216
9 Cl :g500 -0.0168 -0.2909 -0.0678 0.0232 -0.0370 -0.2887 0.4417
10 Cl :g500 -0.0168 -0.2909 -0.0678 0.0232 -0.0370 0.2887 0.4417
11 Cl :g500 -0.0142 -0.2913 -0.0750 0.0685 0.7054 0.0000 0.3143
Orbital 8 9 10
1 H :dxy -0.0013 0.0282 -1.2308
2 H :dxy -0.1053 0.0420 0.6276
3 H :fxyz 0.0501 1.0005 0.0369
4 Cl :dxy 0.0188 0.0426 0.0144
5 Cl :dxy 0.0715 -0.0989 -0.0629
6 Cl :dxy 0.0352 -0.0468 -0.0625
7 Cl :fxyz 1.2614 -0.1154 -0.0505
8 Cl :fxyz -0.7086 0.1656 0.0929
9 Cl :g500 -0.0208 0.0299 0.0169
10 Cl :g500 -0.0208 0.0299 0.0169
11 Cl :g500 0.0244 -0.1054 -0.0267
Total CPU time used in SIRIUS : 1.83 seconds
Total wall time used in SIRIUS : 0.53 seconds
Date and time (Linux) : Wed Jan 22 19:35:55 2020
Host name : nazare095.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 : -460.4007771429068612
Iter. 1: Coupled cluster CC2 energy : -460.4007309935034300
Iter. 2: Coupled cluster CC2 energy : -460.4025299186932330
Iter. 3: Coupled cluster CC2 energy : -460.4027597878677511
Iter. 4: Coupled cluster CC2 energy : -460.4027156122689348
Iter. 5: Coupled cluster CC2 energy : -460.4027137404946757
Iter. 6: Coupled cluster CC2 energy : -460.4027167736186357
Iter. 7: Coupled cluster CC2 energy : -460.4027167449013405
Iter. 8: Coupled cluster CC2 energy : -460.4027166292643756
Iter. 9: Coupled cluster CC2 energy : -460.4027166414105068
Iter. 10: Coupled cluster CC2 energy : -460.4027166411750045
CC2 energy converged to within 0.10D-07 is -460.402716641175
Final 2-norm of the CC vector function: 2.28055034D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0397433343
Total MP2 energy: -460.4007771429
Total CC2 energy: -460.4027166412
+--------------------------------------------+
! 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.239
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3344713216 9.1014276396
2 0.4944023122 13.4533712712
3 0.5181740247 14.1002324745
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.068245319561129
@@ 1 2 -459.908314328989150
@@ 1 3 -459.884542616445458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7746 %
Double Excitation Contribution : 3.2254 %
||T1||/||T2|| : 5.4776
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 | | 0.945942 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.065981 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.048956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.196748
Printed all double excitations greater than 0.035919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5817 %
Double Excitation Contribution : 3.4183 %
||T1||/||T2|| : 5.3155
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 | | 0.673350 |
| 3 3 | 1 2 | 285 | | -0.673345 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.055603 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.055597 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.046985 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.046987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.196552
Printed all double excitations greater than 0.036977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2278 %
Double Excitation Contribution : 3.7722 %
||T1||/||T2|| : 5.0507
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 | | 0.759305 |
| 1 1 | 3 5 | 175 | | -0.316392 |
| 2 2 | 1 2 | 239 | | 0.309448 |
| 3 3 | 1 2 | 285 | | 0.309452 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.041836 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.050593 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.045152 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.045153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.196192
Printed all double excitations greater than 0.038844
--------------------------
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.239
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1701921291 4.6311634146
2 0.4620295840 12.5724645277
3 0.4809847997 13.0882621833
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.232524512068153
@@ 1 2 -459.940687057134596
@@ 1 3 -459.921731841491635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5069 %
Double Excitation Contribution (+/-): 0.1315 % / 0.3616 %
||T1||/||T2|| : 14.2060
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 | | 0.946868 |
| 1 1 | 2 5 | 174 | | 0.249112 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.014044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0019 %
Double Excitation Contribution (+/-): 0.3828 % / 0.6153 %
||T1||/||T2|| : 9.9595
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 | | 0.662349 |
| 3 3 | 1 2 | 285 | | 0.662360 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.020117 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.027380 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.020118 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.027381 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.029027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8373 %
Double Excitation Contribution (+/-): 0.3433 % / 0.8194 %
||T1||/||T2|| : 9.2200
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 | | 0.668999 |
| 2 2 | 2 2 | 240 | | 0.199370 |
| 3 3 | 1 2 | 285 | | -0.669021 |
| 3 3 | 2 2 | 286 | | -0.199312 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.022091 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.027163 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.022102 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.027169 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.035311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198834
Printed all double excitations greater than 0.021566
*******************************************************************************
--------------------------
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 0.1644248491 4.4742277423
2 0.4233079004 11.5187939163
3 0.4611738277 12.5491782119
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.238291792081839
@@ 2 2 -459.979408740796998
@@ 2 3 -459.941542813520584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7817 %
Double Excitation Contribution : 5.2183 %
||T1||/||T2|| : 4.2619
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 | | 0.950182 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.138610 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.056335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.194712
Printed all double excitations greater than 0.045687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1705 %
Double Excitation Contribution : 4.8295 %
||T1||/||T2|| : 4.4392
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 | | 0.920526 |
| 1 2 | 3 2 | 161 | | -0.247478 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.055566 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.111703 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.078373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195111
Printed all double excitations greater than 0.043952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5068 %
Double Excitation Contribution : 4.4932 %
||T1||/||T2|| : 4.6104
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 | | 0.215101 |
| 1 2 | 3 2 | 161 | | 0.942388 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.075052 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.072716 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.064001 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.056187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195455
Printed all double excitations greater than 0.042395
*******************************************************************************
--------------------------
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 0.1469483271 3.9986673877
2 0.4085981405 11.1185209879
3 0.4529032265 12.3241237073
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.255768314075340
@@ 2 2 -459.994118500702371
@@ 2 3 -459.949813414635571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7273 %
Double Excitation Contribution (+/-): 0.2272 % / 1.0455 %
||T1||/||T2|| : 8.8077
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 | | 0.963618 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.057649 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.026380 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.025509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6097 %
Double Excitation Contribution (+/-): 0.4263 % / 0.9640 %
||T1||/||T2|| : 8.4219
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 | | 0.892998 |
| 1 2 | 3 2 | 161 | | -0.351828 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.025999 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.042332 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.050232 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.025987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.198605
Printed all double excitations greater than 0.023582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3861 %
Double Excitation Contribution (+/-): 0.5190 % / 1.0950 %
||T1||/||T2|| : 7.8078
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 | | 0.308008 |
| 1 2 | 3 2 | 161 | | 0.920992 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.031366 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.037670 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.031452 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.036726 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.036247 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.027268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198380
Printed all double excitations greater than 0.025408
*******************************************************************************
--------------------------
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 0.1644248491 4.4742277423
2 0.4233079004 11.5187939163
3 0.4611738277 12.5491782119
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.238291792081839
@@ 3 2 -459.979408740796998
@@ 3 3 -459.941542813520527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7817 %
Double Excitation Contribution : 5.2183 %
||T1||/||T2|| : 4.2619
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 | | 0.950182 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.138610 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.056335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.194712
Printed all double excitations greater than 0.045687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1705 %
Double Excitation Contribution : 4.8295 %
||T1||/||T2|| : 4.4392
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 | | 0.920526 |
| 1 3 | 3 2 | 183 | | -0.247478 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.055566 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.078373 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.111703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195111
Printed all double excitations greater than 0.043952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5068 %
Double Excitation Contribution : 4.4932 %
||T1||/||T2|| : 4.6104
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 | | 0.215101 |
| 1 3 | 3 2 | 183 | | 0.942388 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.075052 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.064001 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.056187 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.072716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195455
Printed all double excitations greater than 0.042395
*******************************************************************************
--------------------------
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 0.1469483271 3.9986673877
2 0.4085981405 11.1185209879
3 0.4529032265 12.3241237073
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.255768314075283
@@ 3 2 -459.994118500702371
@@ 3 3 -459.949813414635514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7273 %
Double Excitation Contribution (+/-): 0.2272 % / 1.0455 %
||T1||/||T2|| : 8.8077
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 | | 0.963618 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.025509 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.057649 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.026380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6097 %
Double Excitation Contribution (+/-): 0.4263 % / 0.9640 %
||T1||/||T2|| : 8.4219
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 | | 0.892998 |
| 1 3 | 3 2 | 183 | | -0.351828 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.025999 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.025987 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.042332 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.050232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.198605
Printed all double excitations greater than 0.023582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3861 %
Double Excitation Contribution (+/-): 0.5190 % / 1.0950 %
||T1||/||T2|| : 7.8078
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 | | 0.308008 |
| 1 3 | 3 2 | 183 | | 0.920992 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.031366 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.037670 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.036726 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.036247 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.027268 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.031452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198380
Printed all double excitations greater than 0.025408
*******************************************************************************
--------------------------
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 0.4944022999 13.4533709370
2 0.4965307619 13.5112893343
3 0.5487916752 14.9333811263
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.908314341271080
@@ 4 2 -459.906185879268605
@@ 4 3 -459.853924965932379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0889 %
Double Excitation Contribution : 3.9111 %
||T1||/||T2|| : 4.9566
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 | | 0.671639 |
| 3 2 | 1 2 | 79 | | 0.671617 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.055453 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050222 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.043513 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.055456 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.043513 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.196050
Printed all double excitations greater than 0.039553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2151 %
Double Excitation Contribution : 3.7849 %
||T1||/||T2|| : 5.0419
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 | | -0.664619 |
| 3 2 | 1 2 | 79 | | 0.664621 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.055479 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.041037 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.041037 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.055478 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.041037 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.041037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.196179
Printed all double excitations greater than 0.038910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5296 %
Double Excitation Contribution : 3.4704 %
||T1||/||T2|| : 5.2740
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 | | 0.656344 |
| 3 2 | 2 2 | 80 | | -0.656391 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.047465 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.047461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9307
Printed all single excitations greater than 0.196499
Printed all double excitations greater than 0.037258
*******************************************************************************
--------------------------
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 0.4809857580 13.0882882600
2 0.4980704849 13.5531873292
3 0.5282113727 14.3733626065
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.921730883190662
@@ 4 2 -459.904646156241256
@@ 4 3 -459.874505268478003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8374 %
Double Excitation Contribution (+/-): 0.3433 % / 0.8193 %
||T1||/||T2|| : 9.2202
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 | | 0.669012 |
| 2 3 | 2 2 | 126 | | 0.199321 |
| 3 2 | 1 2 | 79 | | 0.669016 |
| 3 2 | 2 2 | 80 | | 0.199331 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | -0.022094 |
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.027163 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | -0.022096 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.027165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198834
Printed all double excitations greater than 0.021565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6855 %
Double Excitation Contribution (+/-): 0.3661 % / 0.9484 %
||T1||/||T2|| : 8.6645
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 | | 0.675992 |
| 3 2 | 1 2 | 79 | | -0.675990 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.028189 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024308 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.028190 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0011 %
Double Excitation Contribution (+/-): 0.2878 % / 0.7111 %
||T1||/||T2|| : 9.9553
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 | | -0.199279 |
| 2 3 | 2 2 | 126 | | 0.653681 |
| 3 2 | 1 2 | 79 | | -0.199301 |
| 3 2 | 2 2 | 80 | | 0.653733 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.022143 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.021874 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.022145 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.021877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019989
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 : -460.4027166411750045
Iter. 1: Coupled cluster CCSD energy : -460.4115138724453686
Iter. 2: Coupled cluster CCSD energy : -460.4183466119851573
Iter. 3: Coupled cluster CCSD energy : -460.4182227484328678
Iter. 4: Coupled cluster CCSD energy : -460.4182212677229700
Iter. 5: Coupled cluster CCSD energy : -460.4182485016459623
Iter. 6: Coupled cluster CCSD energy : -460.4182531250240800
Iter. 7: Coupled cluster CCSD energy : -460.4182519200378465
Iter. 8: Coupled cluster CCSD energy : -460.4182527731976506
Iter. 9: Coupled cluster CCSD energy : -460.4182526910231559
Iter. 10: Coupled cluster CCSD energy : -460.4182526386445033
Iter. 11: Coupled cluster CCSD energy : -460.4182526421413968
CCSD energy converged to within 0.10D-07 is -460.418252642141
Final 2-norm of the CC vector function: 9.25187160D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0397433343
Total RSTAR energy: -460.4027166412
Total CCSD energy: -460.4182526421
+--------------------------------------------+
! 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 0.3323743058 9.0443649365
2 0.4923585355 13.3977572775
3 0.5148835517 14.0106941494
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.085878336346809
@@ 1 2 -459.925894106680232
@@ 1 3 -459.903369090415310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0869 %
Double Excitation Contribution : 5.9131 %
||T1||/||T2|| : 3.9889
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 | | 0.926730 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.131093 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.063515 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.058218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.193997
Printed all double excitations greater than 0.048634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4892 %
Double Excitation Contribution : 4.5108 %
||T1||/||T2|| : 4.6010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.670114 |
| 3 3 | 1 2 | 285 | | -0.670114 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.060488 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.060488 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.049553 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.049553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.195437
Printed all double excitations greater than 0.042477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5469 %
Double Excitation Contribution : 7.4531 %
||T1||/||T2|| : 3.5238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 174 | | 0.786297 |
| 1 1 | 3 5 | 175 | | -0.308487 |
| 2 2 | 1 2 | 239 | | 0.237740 |
| 3 3 | 1 2 | 285 | | 0.237740 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.103396 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.103946 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.086112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9249
Printed all single excitations greater than 0.192403
Printed all double excitations greater than 0.054601
--------------------------
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 0.1700304328 4.6267634332
2 0.4606211246 12.5341383966
3 0.4794319322 13.0460065084
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.248222209382618
@@ 1 2 -459.957631517546417
@@ 1 3 -459.938820709987397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3539 %
Double Excitation Contribution (+/-): 0.1359 % / 0.5102 %
||T1||/||T2|| : 12.4010
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 | | 0.945592 |
| 1 1 | 2 5 | 174 | | 0.250911 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.016487 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.016949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.016076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8363 %
Double Excitation Contribution (+/-): 0.3442 % / 0.8195 %
||T1||/||T2|| : 9.2159
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 | | 0.659098 |
| 2 2 | 2 2 | 240 | | 0.204518 |
| 3 3 | 1 2 | 285 | | 0.659098 |
| 3 3 | 2 2 | 286 | | 0.204516 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.031523 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.031523 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.027777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021575
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6673 %
Double Excitation Contribution (+/-): 0.2608 % / 1.0718 %
||T1||/||T2|| : 8.6045
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 | | 0.668560 |
| 3 3 | 1 2 | 285 | | -0.668558 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.031425 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.031425 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.035137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.198663
Printed all double excitations greater than 0.023088
*******************************************************************************
--------------------------
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 0.1571101386 4.2751843435
2 0.4234652216 11.5230748433
3 0.4634553183 12.6112607305
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.261142503586825
@@ 2 2 -459.994787420585112
@@ 2 3 -459.954797323836885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0440 %
Double Excitation Contribution : 9.9560 %
||T1||/||T2|| : 3.0074
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 | | 0.922728 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.222505 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.082399 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.064470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.189783
Printed all double excitations greater than 0.063106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8817 %
Double Excitation Contribution : 6.1183 %
||T1||/||T2|| : 3.9172
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 | | 0.883582 |
| 1 2 | 3 2 | 161 | | -0.326756 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.118600 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.073698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.193785
Printed all double excitations greater than 0.049470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8247 %
Double Excitation Contribution : 5.1753 %
||T1||/||T2|| : 4.2805
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 | | 0.280470 |
| 1 2 | 3 2 | 161 | | 0.913922 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.071945 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.070984 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.074851 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.050157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.194756
Printed all double excitations greater than 0.045499
*******************************************************************************
--------------------------
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 0.1425793949 3.8797826947
2 0.4076458046 11.0926066112
3 0.4558985274 12.4056299906
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.275673247255440
@@ 2 2 -460.010606837518765
@@ 2 3 -459.962354114712525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7439 %
Double Excitation Contribution (+/-): 0.1576 % / 2.0985 %
||T1||/||T2|| : 6.5822
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 | | 0.955989 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.098563 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.041067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.197731
Printed all double excitations greater than 0.030040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2801 %
Double Excitation Contribution (+/-): 0.3271 % / 1.3928 %
||T1||/||T2|| : 7.5593
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 | | 0.860968 |
| 1 2 | 3 2 | 161 | | -0.413197 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.035693 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.033184 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.059285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.198273
Printed all double excitations greater than 0.026229
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4047 %
Double Excitation Contribution (+/-): 0.3490 % / 1.2463 %
||T1||/||T2|| : 7.8540
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 | | 0.355533 |
| 1 2 | 3 2 | 161 | | 0.892440 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.036044 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.030803 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.029471 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.041332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.198398
Printed all double excitations greater than 0.025261
*******************************************************************************
--------------------------
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 0.1571101386 4.2751843435
2 0.4234652216 11.5230748433
3 0.4634553183 12.6112607305
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.261142503587052
@@ 3 2 -459.994787420585283
@@ 3 3 -459.954797323837056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0440 %
Double Excitation Contribution : 9.9560 %
||T1||/||T2|| : 3.0074
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 | | 0.922728 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.222505 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.082399 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.064470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.189783
Printed all double excitations greater than 0.063106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8817 %
Double Excitation Contribution : 6.1183 %
||T1||/||T2|| : 3.9172
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 | | 0.883582 |
| 1 3 | 3 2 | 183 | | -0.326756 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.073698 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.118600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.193785
Printed all double excitations greater than 0.049470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8247 %
Double Excitation Contribution : 5.1753 %
||T1||/||T2|| : 4.2805
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 | | 0.280470 |
| 1 3 | 3 2 | 183 | | 0.913922 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.071945 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.074851 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.050157 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.070984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.194756
Printed all double excitations greater than 0.045499
*******************************************************************************
--------------------------
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 0.1425793949 3.8797826947
2 0.4076458046 11.0926066112
3 0.4558985274 12.4056299906
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.275673247255554
@@ 3 2 -460.010606837518992
@@ 3 3 -459.962354114712696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7439 %
Double Excitation Contribution (+/-): 0.1576 % / 2.0985 %
||T1||/||T2|| : 6.5822
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 | | 0.955989 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.098563 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.041067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.197731
Printed all double excitations greater than 0.030040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2801 %
Double Excitation Contribution (+/-): 0.3271 % / 1.3928 %
||T1||/||T2|| : 7.5593
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 | | 0.860968 |
| 1 3 | 3 2 | 183 | | -0.413197 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.035693 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.033184 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.059285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.198273
Printed all double excitations greater than 0.026229
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4047 %
Double Excitation Contribution (+/-): 0.3490 % / 1.2463 %
||T1||/||T2|| : 7.8540
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 | | 0.355533 |
| 1 3 | 3 2 | 183 | | 0.892440 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.036044 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.029471 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.041332 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.030803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.198398
Printed all double excitations greater than 0.025261
*******************************************************************************
--------------------------
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 0.4923574587 13.3977279775
2 0.4942716557 13.4498159280
3 0.5450984085 14.8328822266
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.925895183436808
@@ 4 2 -459.923980986419053
@@ 4 3 -459.873154233617697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9519 %
Double Excitation Contribution : 5.0481 %
||T1||/||T2|| : 4.3370
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 | | 0.668238 |
| 3 2 | 1 2 | 79 | | 0.668238 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.060322 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.054656 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.060322 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.054656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.194887
Printed all double excitations greater than 0.044936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1077 %
Double Excitation Contribution : 4.8923 %
||T1||/||T2|| : 4.4091
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 | | -0.661155 |
| 3 2 | 1 2 | 79 | | 0.661155 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.060635 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.060635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.195046
Printed all double excitations greater than 0.044237
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2865 %
Double Excitation Contribution : 4.7135 %
||T1||/||T2|| : 4.4962
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 | | 0.649476 |
| 3 2 | 2 2 | 80 | | -0.649496 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.043719 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.043717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9206
Printed all single excitations greater than 0.195230
Printed all double excitations greater than 0.043421
*******************************************************************************
--------------------------
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 0.4794324838 13.0460215185
2 0.4956480792 13.4872703172
3 0.5252683060 14.2932776891
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.938820158376870
@@ 4 2 -459.922604562898300
@@ 4 3 -459.892984336095310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6674 %
Double Excitation Contribution (+/-): 0.2609 % / 1.0717 %
||T1||/||T2|| : 8.6049
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 | | 0.668626 |
| 3 2 | 1 2 | 79 | | 0.668626 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.031422 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.031422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.198663
Printed all double excitations greater than 0.023087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4868 %
Double Excitation Contribution (+/-): 0.2677 % / 1.2454 %
||T1||/||T2|| : 8.0677
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 | | 0.677040 |
| 3 2 | 1 2 | 79 | | -0.677039 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.031401 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.026376 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.031401 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.026376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7411 %
Double Excitation Contribution (+/-): 0.2048 % / 1.0541 %
||T1||/||T2|| : 8.8564
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 | | 0.650811 |
| 3 2 | 2 2 | 80 | | 0.650811 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005076 |
| 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | -0.005629 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.004850 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005076 |
| 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | 0.005629 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.004850 |
| 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | -0.004653 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005364 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009639 |
| 1 2 3 1 | 33 2 1 4 | 170 71 | (-) 15780 | 0.006558 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005844 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016369 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.007893 |
| 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | 0.005536 |
| 1 2 3 1 | 22 1 1 5 | 159 93 | (-) 20675 | -0.006456 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.016744 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.004610 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.007559 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.013980 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005844 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016369 |
| 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | -0.005536 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.007893 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.007559 |
| 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | 0.004653 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005364 |
| 3 1 1 2 | 1 23 5 2 | 93 181 | (-) 40233 | 0.006456 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.016744 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.013980 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.004610 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009639 |
| 3 1 1 2 | 2 34 4 2 | 71 192 | (-) 42664 | 0.006558 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | (-) 28257 | -0.004543 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | 0.005072 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.018654 |
| 1 1 3 2 | 33 23 1 2 | 170 181 | (-) 40310 | -0.006225 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | (-) 40353 | 0.004543 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.005711 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.005557 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.004721 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.018654 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.006321 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.005711 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.005557 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.005298 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.005298 |
| 1 1 3 2 | 22 34 1 2 | 159 192 | (-) 42752 | -0.006225 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | 0.005072 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.004491 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.005486 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.017085 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.021263 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.005520 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.008569 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.006190 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.008842 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.005457 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.005016 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.004887 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.013751 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.004771 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.007112 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.017322 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.008138 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.005521 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | -0.005584 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.006064 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005703 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.007629 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | 0.006185 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006152 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010834 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.005675 |
| 2 1 3 1 | 10 37 2 4 | 134 166 | (-) 74118 | -0.004558 |
| 2 1 3 1 | 15 37 2 4 | 139 166 | (-) 74123 | 0.005622 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.011177 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.006732 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.007743 |
| 2 1 3 1 | 21 39 2 4 | 145 168 | (-) 74423 | -0.004583 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.004491 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.005486 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.006064 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.007112 |
| 4 3 1 3 | 2 2 1 1 | 2 263 | (-) 88245 | -0.005622 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.017085 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.021263 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.005520 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.008569 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.006190 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.008842 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.005457 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.005016 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.008138 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.005521 |
| 4 3 1 3 | 8 4 1 1 | 8 265 | (-) 88545 | 0.004583 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.004887 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.013751 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.004771 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005703 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.011177 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | -0.005584 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.007629 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | 0.006185 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006152 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010834 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.005675 |
| 2 3 3 3 | 20 1 2 1 | 144 262 | (-) 88240 | -0.004558 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.006732 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.007743 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.017322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9250
Printed all single excitations greater than 0.198737
Printed all double excitations greater than 0.004488
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 : -460.4182526421413968
Iter. 1: Coupled cluster CC3 energy : -460.4308137653937365
Iter. 2: Coupled cluster CC3 energy : -460.4312310801596482
Iter. 3: Coupled cluster CC3 energy : -460.4316554197969822
Iter. 4: Coupled cluster CC3 energy : -460.4316941609112632
Iter. 5: Coupled cluster CC3 energy : -460.4316819285855331
Iter. 6: Coupled cluster CC3 energy : -460.4316827010069915
Iter. 7: Coupled cluster CC3 energy : -460.4316836127600823
Iter. 8: Coupled cluster CC3 energy : -460.4316832847902674
Iter. 9: Coupled cluster CC3 energy : -460.4316832340904853
Iter. 10: Coupled cluster CC3 energy : -460.4316832109867619
Iter. 11: Coupled cluster CC3 energy : -460.4316832071236831
CC3 energy converged to within 0.10D-07 is -460.431683207124
Final 2-norm of the CC vector function: 3.15171255D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0397433343
Total RSTAR energy: -460.4182526421
Total CC3 energy: -460.4316832071
+--------------------------------------------+
! 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= 0.514884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3263861318 8.8814184325
2 0.4896620613 13.3243824820
3 0.5024984372 13.6736780409
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.105297075351473
@@ 1 2 -459.942021145862270
@@ 1 3 -459.929184769873871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4968 %
Double Excitation Contribution : 7.5032 %
||T1||/||T2|| : 3.5111
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 | | 0.922396 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.160199 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.077626 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.055030 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.057493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.192351
Printed all double excitations greater than 0.054784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8227 %
Double Excitation Contribution : 6.1773 %
||T1||/||T2|| : 3.8972
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 | | 0.663996 |
| 3 3 | 1 2 | 285 | | -0.663996 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.078955 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.078955 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.056961 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.056961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.193724
Printed all double excitations greater than 0.049708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.4894 %
Double Excitation Contribution : 37.5106 %
||T1||/||T2|| : 1.2907
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 | | -0.303011 |
| 1 1 | 1 5 | 173 | | -0.192219 |
| 1 1 | 2 5 | 174 | | 0.613760 |
| 1 1 | 3 5 | 175 | | -0.190579 |
| 2 2 | 2 2 | 240 | | 0.171605 |
| 3 3 | 2 2 | 286 | | 0.171605 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.331410 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.214184 |
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.220820 |
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.220820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9241
Printed all single excitations greater than 0.158101
Printed all double excitations greater than 0.122492
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= 0.502498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326440 8.882887
2 0.489677 13.324795
3 0.502721 13.679741
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= 0.502721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326439 8.882865
2 0.489677 13.324798
3 0.502718 13.679666
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.928964726498862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5035 %
Double Excitation Contribution : 7.4965 %
||T1||/||T2|| : 3.5128
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 | | 0.922413 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.160097 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.077580 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.055013 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.057501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.192357
Printed all double excitations greater than 0.054759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8403 %
Double Excitation Contribution : 6.1597 %
||T1||/||T2|| : 3.9031
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 | | 0.664073 |
| 3 3 | 1 2 | 285 | | -0.664073 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.078830 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.078830 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.056913 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.056913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.193742
Printed all double excitations greater than 0.049638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.0021 %
Double Excitation Contribution : 36.9979 %
||T1||/||T2|| : 1.3049
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 | | -0.300378 |
| 1 1 | 1 5 | 173 | | -0.192196 |
| 1 1 | 2 5 | 174 | | 0.618173 |
| 1 1 | 3 5 | 175 | | -0.192200 |
| 2 2 | 2 2 | 240 | | 0.172464 |
| 3 3 | 2 2 | 286 | | 0.172464 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.329517 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.213704 |
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.218076 |
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.218076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9247
Printed all single excitations greater than 0.158748
Printed all double excitations greater than 0.121652
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= 0.489677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326495 8.884394
2 0.489695 13.325267
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.941988644143066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5092 %
Double Excitation Contribution : 7.4908 %
||T1||/||T2|| : 3.5142
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 | | 0.922419 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.160020 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.077556 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.054998 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.057496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.192363
Printed all double excitations greater than 0.054739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8602 %
Double Excitation Contribution : 6.1398 %
||T1||/||T2|| : 3.9099
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 | | 0.664126 |
| 3 3 | 1 2 | 285 | | -0.664126 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.078688 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.078688 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.056857 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.056857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.193763
Printed all double excitations greater than 0.049557
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.326495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327158 8.902433
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.327158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327156 8.902377
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.104526863368619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6068 %
Double Excitation Contribution : 7.3932 %
||T1||/||T2|| : 3.5392
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 | | 0.922624 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.158323 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.076751 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.054588 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.057674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.192465
Printed all double excitations greater than 0.054381
--------------------------
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= 0.479432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1720855102 4.6826849340
2 0.4593749616 12.5002285757
3 0.4775217324 12.9940273295
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.259597696961180
@@ 1 2 -459.972308245553563
@@ 1 3 -459.954161474703881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2437 %
Double Excitation Contribution (+/-): 0.1613 % / 0.5950 %
||T1||/||T2|| : 11.4554
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 | | 0.945657 |
| 1 1 | 2 5 | 174 | | 0.249795 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.018821 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.018879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199242
Printed all double excitations greater than 0.017393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4251 %
Double Excitation Contribution (+/-): 0.4801 % / 1.0948 %
||T1||/||T2|| : 7.9054
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 | | 0.657455 |
| 2 2 | 2 2 | 240 | | 0.206181 |
| 3 3 | 1 2 | 285 | | 0.657455 |
| 3 3 | 2 2 | 286 | | 0.206181 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.040162 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.040162 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1858 %
Double Excitation Contribution (+/-): 0.3631 % / 1.4511 %
||T1||/||T2|| : 7.3567
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 | | 0.667174 |
| 3 3 | 1 2 | 285 | | -0.667174 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.040698 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.040698 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.042042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.198178
Printed all double excitations greater than 0.026938
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= 0.477522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172085 4.682684
2 0.459371 12.500123
3 0.477518 12.993912
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.954165699410112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2437 %
Double Excitation Contribution (+/-): 0.1613 % / 0.5950 %
||T1||/||T2|| : 11.4554
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 | | 0.945657 |
| 1 1 | 2 5 | 174 | | 0.249795 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.018821 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.018879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199242
Printed all double excitations greater than 0.017393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4251 %
Double Excitation Contribution (+/-): 0.4801 % / 1.0948 %
||T1||/||T2|| : 7.9054
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 | | 0.657455 |
| 2 2 | 2 2 | 240 | | 0.206181 |
| 3 3 | 1 2 | 285 | | 0.657455 |
| 3 3 | 2 2 | 286 | | 0.206181 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.040162 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.040162 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1858 %
Double Excitation Contribution (+/-): 0.3631 % / 1.4511 %
||T1||/||T2|| : 7.3567
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 | | 0.667174 |
| 3 3 | 1 2 | 285 | | -0.667174 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.040698 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.040698 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.042042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.198178
Printed all double excitations greater than 0.026938
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= 0.459371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172099 4.683052
2 0.459378 12.500310
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.972305251778891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2444 %
Double Excitation Contribution (+/-): 0.1611 % / 0.5945 %
||T1||/||T2|| : 11.4607
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 | | 0.945661 |
| 1 1 | 2 5 | 174 | | 0.249804 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.018804 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.018867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199243
Printed all double excitations greater than 0.017385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4286 %
Double Excitation Contribution (+/-): 0.4787 % / 1.0927 %
||T1||/||T2|| : 7.9143
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 | | 0.657461 |
| 2 2 | 2 2 | 240 | | 0.206217 |
| 3 3 | 1 2 | 285 | | 0.657461 |
| 3 3 | 2 2 | 286 | | 0.206217 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.040096 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.040096 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198422
Printed all double excitations greater than 0.025071
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172303 4.688602
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172303 4.688601
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 -460.259380267368101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2552 %
Double Excitation Contribution (+/-): 0.1583 % / 0.5865 %
||T1||/||T2|| : 11.5441
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 | | 0.945662 |
| 1 1 | 2 5 | 174 | | 0.249915 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.018523 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.018677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017260
*******************************************************************************
--------------------------
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= 0.463455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1482261506 4.0334387336
2 0.4191388420 11.4053480678
3 0.4596451103 12.5075796959
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.283457056537770
@@ 2 2 -460.012544365093277
@@ 2 3 -459.972038096848621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4942 %
Double Excitation Contribution : 13.5058 %
||T1||/||T2|| : 2.5307
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 | | 0.903000 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.273250 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.094991 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.074089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.186005
Printed all double excitations greater than 0.073500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3033 %
Double Excitation Contribution : 8.6967 %
||T1||/||T2|| : 3.2401
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 | | 0.876730 |
| 1 2 | 3 2 | 161 | | -0.297203 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.067945 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.159884 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.088500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.191105
Printed all double excitations greater than 0.058980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9082 %
Double Excitation Contribution : 7.0918 %
||T1||/||T2|| : 3.6195
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 | | 0.250003 |
| 1 2 | 3 2 | 161 | | 0.915683 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.095635 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.084425 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.096650 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.062425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192778
Printed all double excitations greater than 0.053261
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= 0.459645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148243 4.033895
2 0.419137 11.405290
3 0.459642 12.507496
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.972041162905839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4945 %
Double Excitation Contribution : 13.5055 %
||T1||/||T2|| : 2.5307
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 | | 0.903007 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.273248 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.094989 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.074083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.186005
Printed all double excitations greater than 0.073500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3028 %
Double Excitation Contribution : 8.6972 %
||T1||/||T2|| : 3.2401
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 | | 0.876748 |
| 1 2 | 3 2 | 161 | | -0.297158 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.067953 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.159892 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.088501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.191105
Printed all double excitations greater than 0.058982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9085 %
Double Excitation Contribution : 7.0915 %
||T1||/||T2|| : 3.6196
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 | | 0.249911 |
| 1 2 | 3 2 | 161 | | 0.915715 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.095633 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.084428 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.096634 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.062427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192778
Printed all double excitations greater than 0.053260
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= 0.419137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148438 4.039207
2 0.419203 11.407099
Converged root to diff. -0.000066 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -460.012480024426907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5709 %
Double Excitation Contribution : 13.4291 %
||T1||/||T2|| : 2.5390
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 | | 0.903448 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.272195 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.094772 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.073966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.186087
Printed all double excitations greater than 0.073291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3667 %
Double Excitation Contribution : 8.6333 %
||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 | | 0.877081 |
| 1 2 | 3 2 | 161 | | -0.297411 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.067620 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.158824 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.088110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.191172
Printed all double excitations greater than 0.058765
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149616 4.071272
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149612 4.071157
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.282070950742309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9688 %
Double Excitation Contribution : 13.0312 %
||T1||/||T2|| : 2.5834
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 | | 0.905740 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.266678 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.093644 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.073277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.186514
Printed all double excitations greater than 0.072197
*******************************************************************************
--------------------------
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= 0.455899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1363410203 3.7100278856
2 0.4039512117 10.9920716223
3 0.4524365323 12.3114243106
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.295342186872688
@@ 2 2 -460.027731995473005
@@ 2 3 -459.979246674841363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9038 %
Double Excitation Contribution (+/-): 0.1957 % / 2.9005 %
||T1||/||T2|| : 5.5944
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 | | 0.950872 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.123169 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.047797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.196879
Printed all double excitations greater than 0.035192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0956 %
Double Excitation Contribution (+/-): 0.5428 % / 2.3616 %
||T1||/||T2|| : 5.7819
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 | | 0.859495 |
| 1 2 | 3 2 | 161 | | -0.396510 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.068610 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.049883 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.082618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.197074
Printed all double excitations greater than 0.034085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5888 %
Double Excitation Contribution (+/-): 0.5430 % / 1.8682 %
||T1||/||T2|| : 6.3619
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 | | 0.349494 |
| 1 2 | 3 2 | 161 | | 0.893746 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.043128 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.046442 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.036918 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.040499 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.052083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.197574
Printed all double excitations greater than 0.031056
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= 0.452437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136341 3.710038
2 0.403942 10.991811
3 0.452423 12.311062
Converged root to diff. 0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.979260005035599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9038 %
Double Excitation Contribution (+/-): 0.1957 % / 2.9005 %
||T1||/||T2|| : 5.5945
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 | | 0.950875 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.123168 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.047797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.196879
Printed all double excitations greater than 0.035192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0954 %
Double Excitation Contribution (+/-): 0.5429 % / 2.3617 %
||T1||/||T2|| : 5.7818
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 | | 0.859544 |
| 1 2 | 3 2 | 161 | | -0.396400 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.068607 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.049888 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.082625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.197074
Printed all double excitations greater than 0.034085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5890 %
Double Excitation Contribution (+/-): 0.5429 % / 1.8681 %
||T1||/||T2|| : 6.3621
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 | | 0.349358 |
| 1 2 | 3 2 | 161 | | 0.893809 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.043137 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.046441 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.036920 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.040491 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.052070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.197574
Printed all double excitations greater than 0.031055
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= 0.403942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136530 3.715175
2 0.404029 10.994191
Converged root to diff. -0.000087 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -460.027654094810657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9267 %
Double Excitation Contribution (+/-): 0.1946 % / 2.8787 %
||T1||/||T2|| : 5.6159
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 | | 0.951034 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.122525 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.047664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196903
Printed all double excitations greater than 0.035061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1389 %
Double Excitation Contribution (+/-): 0.5344 % / 2.3267 %
||T1||/||T2|| : 5.8268
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 | | 0.859830 |
| 1 2 | 3 2 | 161 | | -0.396534 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.067523 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.049268 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.081919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.197118
Printed all double excitations greater than 0.033830
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137426 3.739553
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.137426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137426 3.739544
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.294257503435290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0252 %
Double Excitation Contribution (+/-): 0.1896 % / 2.7852 %
||T1||/||T2|| : 5.7110
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 | | 0.951706 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.119755 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.047045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.197003
Printed all double excitations greater than 0.034495
*******************************************************************************
--------------------------
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= 0.463455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1482261506 4.0334387336
2 0.4191388420 11.4053480678
3 0.4596451103 12.5075796959
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.283457056537884
@@ 3 2 -460.012544365093675
@@ 3 3 -459.972038096848905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4942 %
Double Excitation Contribution : 13.5058 %
||T1||/||T2|| : 2.5307
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 | | 0.903000 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.273250 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.094991 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.074089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.186005
Printed all double excitations greater than 0.073500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3033 %
Double Excitation Contribution : 8.6967 %
||T1||/||T2|| : 3.2401
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 | | 0.876730 |
| 1 3 | 3 2 | 183 | | -0.297203 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.088500 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.067945 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.159884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.191105
Printed all double excitations greater than 0.058980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9082 %
Double Excitation Contribution : 7.0918 %
||T1||/||T2|| : 3.6195
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 | | 0.250003 |
| 1 3 | 3 2 | 183 | | 0.915683 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.095635 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.096650 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.062425 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.084425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192778
Printed all double excitations greater than 0.053261
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= 0.459645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148243 4.033895
2 0.419137 11.405290
3 0.459642 12.507496
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.972041162906180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4945 %
Double Excitation Contribution : 13.5055 %
||T1||/||T2|| : 2.5307
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 | | 0.903007 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.273248 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.094989 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.074083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.186005
Printed all double excitations greater than 0.073500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3028 %
Double Excitation Contribution : 8.6972 %
||T1||/||T2|| : 3.2401
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 | | 0.876748 |
| 1 3 | 3 2 | 183 | | -0.297158 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.088501 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.067953 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.159892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.191105
Printed all double excitations greater than 0.058982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9085 %
Double Excitation Contribution : 7.0915 %
||T1||/||T2|| : 3.6196
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 | | 0.249911 |
| 1 3 | 3 2 | 183 | | 0.915715 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.095633 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.096634 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.062427 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.084428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192778
Printed all double excitations greater than 0.053260
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= 0.419137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148438 4.039207
2 0.419203 11.407099
Converged root to diff. -0.000066 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -460.012480024427418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5709 %
Double Excitation Contribution : 13.4291 %
||T1||/||T2|| : 2.5390
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 | | 0.903448 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.272195 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.094772 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.073966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.186087
Printed all double excitations greater than 0.073291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3667 %
Double Excitation Contribution : 8.6333 %
||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 | | 0.877081 |
| 1 3 | 3 2 | 183 | | -0.297411 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.088110 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.067620 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.158824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.191172
Printed all double excitations greater than 0.058765
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149616 4.071272
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149612 4.071157
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.282070950742593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9688 %
Double Excitation Contribution : 13.0312 %
||T1||/||T2|| : 2.5834
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 | | 0.905740 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.266678 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.093644 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.073277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.186514
Printed all double excitations greater than 0.072197
*******************************************************************************
--------------------------
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= 0.455899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1363410203 3.7100278856
2 0.4039512117 10.9920716223
3 0.4524365323 12.3114243105
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.295342186873029
@@ 3 2 -460.027731995473346
@@ 3 3 -459.979246674841704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9038 %
Double Excitation Contribution (+/-): 0.1957 % / 2.9005 %
||T1||/||T2|| : 5.5944
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 | | 0.950872 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.123169 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.047797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.196879
Printed all double excitations greater than 0.035192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0956 %
Double Excitation Contribution (+/-): 0.5428 % / 2.3616 %
||T1||/||T2|| : 5.7819
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 | | 0.859495 |
| 1 3 | 3 2 | 183 | | -0.396510 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.068610 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.049883 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.082618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.197074
Printed all double excitations greater than 0.034085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5888 %
Double Excitation Contribution (+/-): 0.5430 % / 1.8682 %
||T1||/||T2|| : 6.3619
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 | | 0.349494 |
| 1 3 | 3 2 | 183 | | 0.893746 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.046442 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.043128 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.040499 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.052083 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.036918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.197574
Printed all double excitations greater than 0.031056
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= 0.452437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136341 3.710038
2 0.403942 10.991811
3 0.452423 12.311062
Converged root to diff. 0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.979260005035940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9038 %
Double Excitation Contribution (+/-): 0.1957 % / 2.9005 %
||T1||/||T2|| : 5.5945
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 | | 0.950875 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.123168 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.047797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.196879
Printed all double excitations greater than 0.035192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0954 %
Double Excitation Contribution (+/-): 0.5429 % / 2.3617 %
||T1||/||T2|| : 5.7818
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 | | 0.859544 |
| 1 3 | 3 2 | 183 | | -0.396400 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.068607 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.049888 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.082625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.197074
Printed all double excitations greater than 0.034085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5890 %
Double Excitation Contribution (+/-): 0.5429 % / 1.8681 %
||T1||/||T2|| : 6.3621
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 | | 0.349358 |
| 1 3 | 3 2 | 183 | | 0.893809 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.046441 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.043137 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.040491 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.052070 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.036920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.197574
Printed all double excitations greater than 0.031055
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= 0.403942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136530 3.715175
2 0.404029 10.994191
Converged root to diff. -0.000087 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -460.027654094810941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9267 %
Double Excitation Contribution (+/-): 0.1946 % / 2.8787 %
||T1||/||T2|| : 5.6159
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 | | 0.951034 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.122525 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.047664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196903
Printed all double excitations greater than 0.035061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1389 %
Double Excitation Contribution (+/-): 0.5344 % / 2.3267 %
||T1||/||T2|| : 5.8268
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 | | 0.859830 |
| 1 3 | 3 2 | 183 | | -0.396534 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.067523 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.049268 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.081919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.197118
Printed all double excitations greater than 0.033830
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137426 3.739553
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.137426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137426 3.739544
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.294257503435574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0252 %
Double Excitation Contribution (+/-): 0.1896 % / 2.7852 %
||T1||/||T2|| : 5.7110
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 | | 0.951706 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.119755 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.047045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.197003
Printed all double excitations greater than 0.034495
*******************************************************************************
--------------------------
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= 0.545098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4896247270 13.3233665657
2 0.4916038948 13.3772224603
3 0.5157239908 14.0335636589
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.942058480100798
@@ 4 2 -459.940079312331420
@@ 4 3 -459.915959216361273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9511 %
Double Excitation Contribution : 7.0489 %
||T1||/||T2|| : 3.6313
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 | | 0.660948 |
| 3 2 | 1 2 | 79 | | 0.660948 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.078906 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061111 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.078906 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.192822
Printed all double excitations greater than 0.053099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4015 %
Double Excitation Contribution : 6.5985 %
||T1||/||T2|| : 3.7623
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 | | -0.653905 |
| 3 2 | 1 2 | 79 | | 0.653905 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.079564 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.079564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9316
Printed all single excitations greater than 0.193289
Printed all double excitations greater than 0.051375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4713 %
Double Excitation Contribution : 95.5287 %
||T1||/||T2|| : 0.2163
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 | | 0.146488 |
| 3 2 | 2 2 | 80 | | 0.146488 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.900368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9239
Printed all single excitations greater than 0.042291
Printed all double excitations greater than 0.195478
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= 0.515724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489662 13.324372
2 0.491629 13.377907
3 0.517400 14.079175
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= 0.517400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489662 13.324369
2 0.491630 13.377920
3 0.517307 14.076631
Converged root to diff. 0.000093 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.914376523087697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0185 %
Double Excitation Contribution : 6.9815 %
||T1||/||T2|| : 3.6502
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 | | 0.661155 |
| 3 2 | 1 2 | 79 | | 0.661155 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.078619 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.060999 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.078619 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.060999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.192892
Printed all double excitations greater than 0.052845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4292 %
Double Excitation Contribution : 6.5708 %
||T1||/||T2|| : 3.7708
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 | | -0.654008 |
| 3 2 | 1 2 | 79 | | 0.654008 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.079242 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.079242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9317
Printed all single excitations greater than 0.193318
Printed all double excitations greater than 0.051267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9445 %
Double Excitation Contribution : 95.0555 %
||T1||/||T2|| : 0.2281
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 | | 0.154144 |
| 3 2 | 2 2 | 80 | | 0.154144 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.897353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9235
Printed all single excitations greater than 0.044472
Printed all double excitations greater than 0.194993
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= 0.491630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489690 13.325145
2 0.491652 13.378543
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.940030786304419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0710 %
Double Excitation Contribution : 6.9290 %
||T1||/||T2|| : 3.6650
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 | | 0.661349 |
| 3 2 | 1 2 | 79 | | 0.661349 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.078405 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.060907 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.078405 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.060907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.192947
Printed all double excitations greater than 0.052646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4516 %
Double Excitation Contribution : 6.5484 %
||T1||/||T2|| : 3.7777
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 | | -0.654104 |
| 3 2 | 1 2 | 79 | | 0.654104 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.078973 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.078973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9318
Printed all single excitations greater than 0.193341
Printed all double excitations greater than 0.051179
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.489690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489690 13.325149
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.941992969703449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0710 %
Double Excitation Contribution : 6.9290 %
||T1||/||T2|| : 3.6650
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 | | 0.661349 |
| 3 2 | 1 2 | 79 | | 0.661349 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.078405 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.060907 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.078405 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.060907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.192947
Printed all double excitations greater than 0.052646
*******************************************************************************
--------------------------
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= 0.525268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4673051080 12.7160188376
2 0.4774903465 12.9931732759
3 0.4934899554 13.4285447807
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.964378099105147
@@ 4 2 -459.954192860596720
@@ 4 3 -459.938193251701932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6300 %
Double Excitation Contribution (+/-): 0.2687 % / 96.1013 %
||T1||/||T2|| : 0.1941
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 | | -0.112046 |
| 2 3 | 2 2 | 126 | | 0.066970 |
| 3 2 | 1 2 | 79 | | 0.112046 |
| 3 2 | 2 2 | 80 | | -0.066970 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.906004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9246
Printed all single excitations greater than 0.038105
Printed all double excitations greater than 0.196336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1726 %
Double Excitation Contribution (+/-): 0.3664 % / 1.4610 %
||T1||/||T2|| : 7.3295
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 | | 0.667031 |
| 3 2 | 1 2 | 79 | | 0.667031 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.040948 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.040948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.198164
Printed all double excitations greater than 0.027036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8297 %
Double Excitation Contribution (+/-): 0.3907 % / 1.7796 %
||T1||/||T2|| : 6.7138
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 | | 0.672273 |
| 3 2 | 1 2 | 79 | | -0.672273 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.041960 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.029850 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.041960 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.029850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.197818
Printed all double excitations greater than 0.029464
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= 0.493490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.469204 12.767677
2 0.477510 12.993700
3 0.493530 13.429639
Converged root to diff. -0.000040 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.938153057209206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0899 %
Double Excitation Contribution (+/-): 0.2701 % / 95.6400 %
||T1||/||T2|| : 0.2065
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 | | -0.121721 |
| 2 3 | 2 2 | 126 | | 0.066940 |
| 3 2 | 1 2 | 79 | | 0.121721 |
| 3 2 | 2 2 | 80 | | -0.066940 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.903170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9243
Printed all single excitations greater than 0.040447
Printed all double excitations greater than 0.195867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1812 %
Double Excitation Contribution (+/-): 0.3640 % / 1.4547 %
||T1||/||T2|| : 7.3473
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 | | 0.667058 |
| 3 2 | 1 2 | 79 | | 0.667058 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.040800 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.040800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.198173
Printed all double excitations greater than 0.026972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8275 %
Double Excitation Contribution (+/-): 0.3882 % / 1.7843 %
||T1||/||T2|| : 6.7105
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 | | 0.672197 |
| 3 2 | 1 2 | 79 | | -0.672197 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.030285 |
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.041808 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.029766 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.041808 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.029766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.197816
Printed all double excitations greater than 0.029479
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= 0.477510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470131 12.792917
2 0.477525 12.994103
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.954158683197704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3519 %
Double Excitation Contribution (+/-): 0.2706 % / 95.3775 %
||T1||/||T2|| : 0.2133
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 | | -0.126892 |
| 2 3 | 2 2 | 126 | | 0.066951 |
| 3 2 | 1 2 | 79 | | 0.126892 |
| 3 2 | 2 2 | 80 | | -0.066951 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.901591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9241
Printed all single excitations greater than 0.041722
Printed all double excitations greater than 0.195600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1861 %
Double Excitation Contribution (+/-): 0.3628 % / 1.4512 %
||T1||/||T2|| : 7.3572
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 | | 0.667078 |
| 3 2 | 1 2 | 79 | | 0.667078 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.040708 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.040708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.198178
Printed all double excitations greater than 0.026937
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.470131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470553 12.804409
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.470553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470530 12.803785
Converged root to diff. 0.000023 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.961152754051568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4799 %
Double Excitation Contribution (+/-): 0.2709 % / 95.2492 %
||T1||/||T2|| : 0.2166
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 | | -0.129322 |
| 2 3 | 2 2 | 126 | | 0.066994 |
| 3 2 | 1 2 | 79 | | 0.129322 |
| 3 2 | 2 2 | 80 | | -0.066994 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.900840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9241
Printed all single excitations greater than 0.042332
Printed all double excitations greater than 0.195469
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0397433343
Total MP2 energy: -460.4007771429
Total CC2 energy: -460.4027166412
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3344713 | 9.10143 | 73407.969 | 96.77 |
| ^1A1 | 2 | 0.4944023 | 13.45337 | 108508.764 | 96.58 |
| ^1A1 | 3 | 0.5181740 | 14.10023 | 113726.052 | 96.23 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1701921 | 4.63116 | 37352.854 | 99.51 |
| ^3A1 | 2 | 0.4620296 | 12.57246 | 101403.772 | 99.00 |
| ^3A1 | 3 | 0.4809848 | 13.08826 | 105563.961 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1644248 | 4.47423 | 36087.083 | 94.78 |
| ^1B1 | 2 | 0.4233079 | 11.51879 | 92905.345 | 95.17 |
| ^1B1 | 3 | 0.4611738 | 12.54918 | 101215.955 | 95.51 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1469483 | 3.99867 | 32251.430 | 98.73 |
| ^3B1 | 2 | 0.4085981 | 11.11852 | 89676.925 | 98.61 |
| ^3B1 | 3 | 0.4529032 | 12.32412 | 99400.768 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1644248 | 4.47423 | 36087.083 | 94.78 |
| ^1B2 | 2 | 0.4233079 | 11.51879 | 92905.345 | 95.17 |
| ^1B2 | 3 | 0.4611738 | 12.54918 | 101215.955 | 95.51 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1469483 | 3.99867 | 32251.430 | 98.73 |
| ^3B2 | 2 | 0.4085981 | 11.11852 | 89676.925 | 98.61 |
| ^3B2 | 3 | 0.4529032 | 12.32412 | 99400.768 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4944023 | 13.45337 | 108508.762 | 96.09 |
| ^1A2 | 2 | 0.4965308 | 13.51129 | 108975.905 | 96.22 |
| ^1A2 | 3 | 0.5487917 | 14.93338 | 120445.850 | 96.53 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4809858 | 13.08829 | 105564.171 | 98.84 |
| ^3A2 | 2 | 0.4980705 | 13.55319 | 109313.835 | 98.69 |
| ^3A2 | 3 | 0.5282114 | 14.37336 | 115928.995 | 99.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0682453196
2 ^1A1 -459.9083143290
3 ^1A1 -459.8845426164
1 ^3A1 -460.2325245121
2 ^3A1 -459.9406870571
3 ^3A1 -459.9217318415
1 ^1B1 -460.2382917921
2 ^1B1 -459.9794087408
3 ^1B1 -459.9415428135
1 ^3B1 -460.2557683141
2 ^3B1 -459.9941185007
3 ^3B1 -459.9498134146
1 ^1B2 -460.2382917921
2 ^1B2 -459.9794087408
3 ^1B2 -459.9415428135
1 ^3B2 -460.2557683141
2 ^3B2 -459.9941185007
3 ^3B2 -459.9498134146
1 ^1A2 -459.9083143413
2 ^1A2 -459.9061858793
3 ^1A2 -459.8539249659
1 ^3A2 -459.9217308832
2 ^3A2 -459.9046461562
3 ^3A2 -459.8745052685
Total SCF energy: -460.0397433343
Total RSTAR energy: -460.4027166412
Total CCSD energy: -460.4182526421
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3323743 | 9.04436 | 72947.728 | 94.09 |
| ^1A1 | 2 | 0.4923585 | 13.39776 | 108060.207 | 95.49 |
| ^1A1 | 3 | 0.5148836 | 14.01069 | 113003.877 | 92.55 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1700304 | 4.62676 | 37317.366 | 99.35 |
| ^3A1 | 2 | 0.4606211 | 12.53414 | 101094.651 | 98.84 |
| ^3A1 | 3 | 0.4794319 | 13.04601 | 105223.146 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1571101 | 4.27518 | 34481.689 | 90.04 |
| ^1B1 | 2 | 0.4234652 | 11.52307 | 92939.873 | 93.88 |
| ^1B1 | 3 | 0.4634553 | 12.61126 | 101716.684 | 94.82 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1425794 | 3.87978 | 31292.560 | 97.74 |
| ^3B1 | 2 | 0.4076458 | 11.09261 | 89467.912 | 98.28 |
| ^3B1 | 3 | 0.4558985 | 12.40563 | 100058.160 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1571101 | 4.27518 | 34481.689 | 90.04 |
| ^1B2 | 2 | 0.4234652 | 11.52307 | 92939.873 | 93.88 |
| ^1B2 | 3 | 0.4634553 | 12.61126 | 101716.684 | 94.82 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1425794 | 3.87978 | 31292.560 | 97.74 |
| ^3B2 | 2 | 0.4076458 | 11.09261 | 89467.912 | 98.28 |
| ^3B2 | 3 | 0.4558985 | 12.40563 | 100058.160 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4923575 | 13.39773 | 108059.971 | 94.95 |
| ^1A2 | 2 | 0.4942717 | 13.44982 | 108480.088 | 95.11 |
| ^1A2 | 3 | 0.5450984 | 14.83288 | 119635.271 | 95.29 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4794325 | 13.04602 | 105223.267 | 98.67 |
| ^3A2 | 2 | 0.4956481 | 13.48727 | 108782.178 | 98.49 |
| ^3A2 | 3 | 0.5252683 | 14.29328 | 115283.067 | 98.74 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0858783363
2 ^1A1 -459.9258941067
3 ^1A1 -459.9033690904
1 ^3A1 -460.2482222094
2 ^3A1 -459.9576315175
3 ^3A1 -459.9388207100
1 ^1B1 -460.2611425036
2 ^1B1 -459.9947874206
3 ^1B1 -459.9547973238
1 ^3B1 -460.2756732473
2 ^3B1 -460.0106068375
3 ^3B1 -459.9623541147
1 ^1B2 -460.2611425036
2 ^1B2 -459.9947874206
3 ^1B2 -459.9547973238
1 ^3B2 -460.2756732473
2 ^3B2 -460.0106068375
3 ^3B2 -459.9623541147
1 ^1A2 -459.9258951834
2 ^1A2 -459.9239809864
3 ^1A2 -459.8731542336
1 ^3A2 -459.9388201584
2 ^3A2 -459.9226045629
3 ^3A2 -459.8929843361
Total SCF energy: -460.0397433343
Total RSTAR energy: -460.4182526421
Total CC3 energy: -460.4316832071
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3271563 | 8.90238 | 71802.517 | 92.61 |
| ^1A1 | 2 | 0.4896946 | 13.32527 | 107475.533 | 93.86 |
| ^1A1 | 3 | 0.5027185 | 13.67967 | 110333.952 | 63.00 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1723029 | 4.68860 | 37816.124 | 99.26 |
| ^3A1 | 2 | 0.4593780 | 12.50031 | 100821.806 | 98.43 |
| ^3A1 | 3 | 0.4775175 | 12.99391 | 104802.978 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1496123 | 4.07116 | 32836.095 | 86.97 |
| ^1B1 | 2 | 0.4192032 | 11.40710 | 92004.463 | 91.37 |
| ^1B1 | 3 | 0.4596420 | 12.50750 | 100879.767 | 92.91 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1374257 | 3.73954 | 30161.455 | 97.03 |
| ^3B1 | 2 | 0.4040291 | 10.99419 | 88674.140 | 97.14 |
| ^3B1 | 3 | 0.4524232 | 12.31106 | 99295.415 | 97.59 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1496123 | 4.07116 | 32836.095 | 86.97 |
| ^1B2 | 2 | 0.4192032 | 11.40710 | 92004.463 | 91.37 |
| ^1B2 | 3 | 0.4596420 | 12.50750 | 100879.767 | 92.91 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1374257 | 3.73954 | 30161.455 | 97.03 |
| ^3B2 | 2 | 0.4040291 | 10.99419 | 88674.140 | 97.14 |
| ^3B2 | 3 | 0.4524232 | 12.31106 | 99295.415 | 97.59 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4896902 | 13.32515 | 107474.583 | 93.07 |
| ^1A2 | 2 | 0.4916524 | 13.37854 | 107905.233 | 93.45 |
| ^1A2 | 3 | 0.5173067 | 14.07663 | 113535.693 | 4.94 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4705305 | 12.80378 | 103269.497 | 4.48 |
| ^3A2 | 2 | 0.4775245 | 12.99410 | 104804.518 | 98.19 |
| ^3A2 | 3 | 0.4935301 | 13.42964 | 108317.347 | 97.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.1045268634
2 ^1A1 -459.9419886441
3 ^1A1 -459.9289647265
1 ^3A1 -460.2593802674
2 ^3A1 -459.9723052518
3 ^3A1 -459.9541656994
1 ^1B1 -460.2820709507
2 ^1B1 -460.0124800244
3 ^1B1 -459.9720411629
1 ^3B1 -460.2942575034
2 ^3B1 -460.0276540948
3 ^3B1 -459.9792600050
1 ^1B2 -460.2820709507
2 ^1B2 -460.0124800244
3 ^1B2 -459.9720411629
1 ^3B2 -460.2942575034
2 ^3B2 -460.0276540948
3 ^3B2 -459.9792600050
1 ^1A2 -459.9419929697
2 ^1A2 -459.9400307863
3 ^1A2 -459.9143765231
1 ^3A2 -459.9611527541
2 ^3A2 -459.9541586832
3 ^3A2 -459.9381530572
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 97062.523 24329.485
Date and time (Linux) : Thu Jan 23 02:21:25 2020
Host name : nazare095.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 26 hours 57 minutes 48 seconds
Total wall time used in DALTON: 6 hours 45 minutes 31 seconds
Date and time (Linux) : Thu Jan 23 02:21:25 2020
Host name : nazare095.cluster
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