loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
00a7f19813
BSE-PES/Data/diatomics/HCl/QZ-FC/hcl_hcl-29.out

9564 lines
435 KiB
Plaintext
Raw Normal View History

data
2020-01-30 22:41:00 +01:00
************************************************************************
*************** 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 18:44:22 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-FC
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
.FREEZE
5 0
*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 2.900
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 0.08123853 Isotope 1
1 : 0.00000000 0.00000000 -2.81876147 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-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 -2.8187614682
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0812385318
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.306979 0.000000 1.000000 0.000000
IC 2.306979 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 219065.24 MHz ( 7.307230 cm-1)
@ Nuclear repulsion energy : 5.862068965517 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 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 -1.43770643 -3.65428500 -12.18938271
Time used in DERHAM is 0.20 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120173 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 2.87 seconds
Total CPU time used in HERMIT: 3.40 seconds
Total wall time used in HERMIT: 0.86 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884279 -10.684840 -8.072463 -2.436535 -0.681612
-0.307602 -0.222224 -0.165948 -0.020646
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 18:44:23 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
-Implicit frozen core calculation
-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 0.89 seconds
WALL time used in FORMSUP is 0.30 seconds
@ 1 -460.012275622 1.42D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.004161
@ MULPOP H 0.10; Cl -0.10;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.075824941 2.64D-01 -6.35D-02 5 2 2 0
Virial theorem: -V/T = 1.999618
@ MULPOP H 0.18; Cl -0.18;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.080404878 7.97D-02 -4.58D-03 5 2 2 0
Virial theorem: -V/T = 2.000926
@ MULPOP H 0.18; Cl -0.18;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.080954536 2.26D-02 -5.50D-04 5 2 2 0
Virial theorem: -V/T = 2.000540
@ MULPOP H 0.20; Cl -0.20;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.081054820 6.53D-03 -1.00D-04 5 2 2 0
Virial theorem: -V/T = 2.000581
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 6 -460.081063984 1.56D-03 -9.16D-06 5 2 2 0
Virial theorem: -V/T = 2.000587
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 7 -460.081064350 3.08D-04 -3.66D-07 5 2 2 0
Virial theorem: -V/T = 2.000589
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 8 -460.081064365 7.80D-05 -1.53D-08 5 2 2 0
Virial theorem: -V/T = 2.000589
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 9 -460.081064366 1.10D-05 -8.85D-10 5 2 2 0
Virial theorem: -V/T = 2.000589
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 10 -460.081064366 1.08D-06 -1.31D-11 5 2 2 0
Virial theorem: -V/T = 2.000589
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 11 -460.081064366 3.13D-07 1.14D-13 5 2 2 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -460.081064366396 3.13D-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 -104.85766622 -10.57874012 -8.04541556 -1.08058574 -0.57031569
0.05630732 0.23921808 0.25339188 0.36926761 0.52178017
0.65690387 0.93832893 0.99222136 1.11132818 1.44843818
1.47790042 1.49539409 1.50728959 2.08722566 2.20546061
2.24185184 2.44455206 2.53515276 3.10357293 3.38694439
2 B1 -8.04409136 -0.47072939 0.30129620 0.42771012 0.74136714
1.14028917 1.43055500 1.56291388 1.69204631 1.96169851
2.31161203 2.76313176 3.92145455 4.02246457 4.17793136
4.29932243 4.49130820 4.65664988 6.01702854 6.21699923
7.10543890 8.60454348
3 B2 -8.04409136 -0.47072939 0.30129620 0.42771012 0.74136714
1.14028917 1.43055500 1.56291388 1.69204631 1.96169851
2.31161203 2.76313176 3.92145455 4.02246457 4.17793136
4.29932243 4.49130820 4.65664988 6.01702854 6.21699923
7.10543890 8.60454348
4 A2 0.52178017 1.47790042 1.50728959 2.20546061 3.94456523
3.94925584 4.01821266 4.31898524 6.30230502 8.15090404
8.71454652
E(LUMO) : 0.05630732 au (symmetry 1)
- E(HOMO) : -0.47072939 au (symmetry 2)
------------------------------------------
gap : 0.52703671 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.747 0.510
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.081064366396
@ Nuclear repulsion: 5.862068965517
@ Electronic energy: -465.943133331913
@ Final gradient norm: 0.000000312884
Date and time (Linux) : Wed Jan 22 18:44:23 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 0.0001 0.0006 -0.2294 -0.6213 -0.5823 0.1496
2 H :s -0.0000 0.0001 0.0000 0.0074 0.0205 -0.0285 -0.2288
3 H :s -0.0000 -0.0002 -0.0006 0.0631 0.0577 0.3841 2.0518
4 H :s 0.0000 -0.0002 -0.0001 0.0568 0.0962 -1.4503 -1.4513
5 H :pz 0.0000 0.0002 0.0002 0.0004 -0.0039 -0.0335 -0.0644
6 H :pz -0.0001 -0.0006 -0.0007 -0.0164 -0.0075 0.1419 0.2461
7 H :pz -0.0000 -0.0002 -0.0001 -0.0094 -0.0238 -0.0717 -0.1807
11 H :dxx 0.0000 -0.0000 0.0000 -0.0012 0.0007 -0.0293 -0.1286
12 H :dyy 0.0000 -0.0000 0.0000 -0.0012 0.0007 -0.0293 -0.1286
13 H :dzz -0.0000 -0.0001 -0.0001 -0.0036 -0.0030 -0.0327 -0.1309
14 H :fxxz 0.0000 0.0001 0.0001 0.0009 -0.0004 -0.0149 -0.0245
15 H :fyyz 0.0000 0.0001 0.0001 0.0009 -0.0004 -0.0149 -0.0245
16 H :fzzz 0.0000 0.0000 0.0001 0.0007 -0.0007 -0.0133 -0.0264
17 Cl :s -1.0002 0.0001 0.0000 -0.0001 0.0002 0.0002 -0.0051
18 Cl :s -0.0024 1.0034 -0.0015 0.0019 0.0080 0.0096 -0.0898
19 Cl :s -0.0064 0.0100 0.0081 -0.9560 0.2292 0.2527 -0.2166
20 Cl :s -0.0012 -0.0094 0.0008 -0.0200 -0.0255 -0.0888 1.6155
21 Cl :s 0.0035 0.0169 -0.0009 0.0371 0.0129 -0.4303 -1.1896
22 Cl :s 0.0015 -0.0008 -0.0021 0.0194 0.1485 1.7213 -3.1153
23 Cl :pz 0.0025 0.0052 -0.9881 -0.0031 -0.0145 0.1156 -0.1126
24 Cl :pz 0.0082 0.0281 0.0379 0.0325 0.7102 -0.0875 -0.1581
25 Cl :pz -0.0047 -0.0177 -0.0242 -0.0076 0.0002 -0.5485 0.5695
26 Cl :pz -0.0049 -0.0177 -0.0251 0.0160 0.0316 0.9078 -0.9912
27 Cl :pz -0.0018 -0.0064 -0.0080 -0.0074 -0.0398 -0.8794 0.4355
28 Cl :dxx 0.0006 -0.0030 -0.0012 0.0009 0.0087 0.0088 0.0247
29 Cl :dyy 0.0006 -0.0030 -0.0012 0.0009 0.0087 0.0088 0.0247
30 Cl :dzz 0.0006 -0.0001 0.0010 -0.0038 -0.0198 -0.0221 0.1001
31 Cl :dxx 0.0000 0.0035 0.0007 -0.0033 -0.0133 -0.0263 0.2325
32 Cl :dyy 0.0000 0.0035 0.0007 -0.0033 -0.0133 -0.0263 0.2325
33 Cl :dzz -0.0000 -0.0046 -0.0057 0.0002 0.0099 0.0079 0.1587
34 Cl :dxx 0.0001 -0.0012 -0.0002 -0.0045 -0.0067 -0.1539 0.5811
35 Cl :dyy 0.0001 -0.0012 -0.0002 -0.0045 -0.0067 -0.1539 0.5811
36 Cl :dzz 0.0001 -0.0009 -0.0000 -0.0062 -0.0350 -0.1336 0.7363
40 Cl :fxxz 0.0001 0.0006 0.0009 -0.0029 -0.0066 -0.1199 0.1349
41 Cl :fyyz 0.0001 0.0006 0.0009 -0.0029 -0.0066 -0.1199 0.1349
42 Cl :fzzz 0.0001 0.0004 0.0010 -0.0008 -0.0001 -0.1275 0.1254
44 Cl :g500 0.0000 -0.0014 -0.0003 0.0001 0.0029 0.0039 0.0197
45 Cl :g500 0.0001 -0.0006 0.0003 -0.0007 -0.0015 -0.0040 0.0276
47 Cl :g500 0.0001 -0.0006 0.0003 -0.0007 -0.0015 -0.0040 0.0276
48 Cl :g500 0.0000 0.0001 0.0005 -0.0011 -0.0039 -0.0054 0.0234
Orbital 8 9 10 11 12 13 14
1 H :s -0.0428 -0.2181 -0.0000 -0.2938 -0.3590 -0.9772 -2.2201
2 H :s -0.0949 -0.0184 -0.0000 -0.1879 0.0371 0.0890 -1.4010
3 H :s 0.9200 0.1340 0.0000 1.9538 -1.1320 -2.1447 7.0233
4 H :s -0.9762 2.7682 0.0000 -0.5372 0.3303 -2.0362 0.1273
5 H :pz 0.0157 0.1706 0.0000 -0.4979 -0.0849 -0.5833 0.2608
6 H :pz -0.0428 -0.5735 -0.0000 1.8317 0.3316 2.1423 -0.9660
7 H :pz 0.1818 0.6858 0.0000 -1.0014 -1.0031 -3.5742 1.4849
8 H :dxx -0.0020 0.0043 0.0009 -0.0057 -0.0061 -0.0147 -0.0218
9 H :dyy -0.0020 0.0043 -0.0009 -0.0057 -0.0061 -0.0147 -0.0218
10 H :dzz -0.0041 0.0001 0.0000 -0.0085 0.0024 0.0073 -0.0342
11 H :dxx -0.0472 0.0012 -0.0062 -0.1019 -0.0049 -0.0032 -0.5369
12 H :dyy -0.0472 0.0012 0.0062 -0.1019 -0.0049 -0.0032 -0.5369
13 H :dzz -0.0446 0.0379 -0.0000 -0.0798 -0.0703 -0.2398 -0.4534
14 H :fxxz 0.0068 0.0678 0.0008 -0.1795 -0.0336 -0.2164 0.0962
15 H :fyyz 0.0068 0.0678 -0.0008 -0.1795 -0.0336 -0.2164 0.0962
16 H :fzzz 0.0031 0.0573 0.0000 -0.1894 -0.0336 -0.2227 0.0918
17 Cl :s 0.0116 -0.0068 0.0000 -0.0035 -0.0296 0.0112 -0.0039
18 Cl :s 0.1939 -0.1180 0.0000 -0.0660 -0.5656 0.2178 -0.0733
19 Cl :s 0.2478 -0.1173 0.0000 -0.1805 -2.1253 0.8854 -0.2186
20 Cl :s -3.9613 2.6443 -0.0000 1.4700 11.1133 -5.2236 1.5915
21 Cl :s 1.8005 0.2640 0.0000 -1.0801 -12.3909 4.4690 -2.2617
22 Cl :s 10.4460 -11.0284 0.0000 -2.7105 -14.0329 12.5173 -2.5599
23 Cl :pz -0.4165 -0.8662 -0.0000 -0.4940 0.3491 0.1025 -0.9221
24 Cl :pz -1.6734 -3.4767 -0.0000 -1.7351 0.8742 -0.0869 -2.9415
25 Cl :pz 2.1030 3.9431 -0.0000 2.3356 -2.5811 -1.5114 5.2486
26 Cl :pz -3.8001 -6.5339 0.0000 -4.1209 5.1880 2.7222 -9.1281
27 Cl :pz 1.2508 3.9489 0.0000 1.3878 -0.8102 -2.2644 2.2311
28 Cl :dxx -0.1161 0.0621 -0.0682 0.0857 0.2918 -0.1396 0.0706
29 Cl :dyy -0.1161 0.0621 0.0682 0.0857 0.2918 -0.1396 0.0706
30 Cl :dzz -0.1001 0.0919 0.0000 -0.0483 0.2697 -0.0337 -0.0202
31 Cl :dxx -0.5204 0.3781 -0.0530 0.1972 1.4881 -0.6969 0.1477
32 Cl :dyy -0.5204 0.3781 0.0530 0.1972 1.4881 -0.6969 0.1477
33 Cl :dzz -0.5551 0.3158 -0.0000 0.1698 1.5294 -0.8887 0.3398
34 Cl :dxx -1.7862 1.6107 -0.4864 0.8174 3.4483 -2.3788 0.4079
35 Cl :dyy -1.7862 1.6107 0.4864 0.8174 3.4483 -2.3788 0.4079
36 Cl :dzz -1.8785 1.2584 -0.0000 0.0118 4.1038 -0.5502 0.0562
37 Cl :fxxz 0.0169 0.0230 -0.0002 0.0115 -0.0316 -0.0323 0.0452
38 Cl :fyyz 0.0169 0.0230 0.0002 0.0115 -0.0316 -0.0323 0.0452
39 Cl :fzzz 0.0096 0.0081 -0.0000 0.0111 -0.0196 -0.0030 0.0283
40 Cl :fxxz 0.4958 0.8438 0.0046 0.5213 -0.7173 -0.4541 1.2453
41 Cl :fyyz 0.4958 0.8438 -0.0046 0.5213 -0.7173 -0.4541 1.2453
42 Cl :fzzz 0.5155 0.9068 0.0000 0.5508 -0.7945 -0.6600 1.4204
43 Cl :g500 -0.0317 0.0154 0.0084 0.0107 0.0838 -0.0331 0.0242
44 Cl :g500 -0.0634 0.0308 -0.0000 0.0214 0.1676 -0.0662 0.0484
45 Cl :g500 -0.0584 0.0473 0.0071 0.0306 0.1481 -0.0669 0.0063
46 Cl :g500 -0.0317 0.0154 -0.0084 0.0107 0.0838 -0.0331 0.0242
47 Cl :g500 -0.0584 0.0473 -0.0071 0.0306 0.1481 -0.0669 0.0063
48 Cl :g500 -0.0257 0.0293 0.0000 0.0118 0.0721 -0.0119 -0.0118
Orbital 15
1 H :s 0.2200
2 H :s 0.6245
3 H :s -2.9957
4 H :s 0.6228
5 H :pz -0.7569
6 H :pz 3.0513
7 H :pz -2.1065
11 H :dxx 0.1581
12 H :dyy 0.1581
13 H :dzz 0.1061
14 H :fxxz -0.2598
15 H :fyyz -0.2598
16 H :fzzz -0.3113
18 Cl :s -0.1500
19 Cl :s -0.5710
20 Cl :s 3.5349
21 Cl :s -2.9134
22 Cl :s -5.5803
23 Cl :pz -2.5632
24 Cl :pz -8.4223
25 Cl :pz 12.6914
26 Cl :pz -22.4603
27 Cl :pz 3.9859
28 Cl :dxx -0.1049
29 Cl :dyy -0.1049
30 Cl :dzz 0.4846
31 Cl :dxx 0.8003
32 Cl :dyy 0.8003
33 Cl :dzz -0.2513
34 Cl :dxx 1.4897
35 Cl :dyy 1.4897
36 Cl :dzz 1.3112
37 Cl :fxxz 0.0755
38 Cl :fyyz 0.0755
39 Cl :fzzz 0.0542
40 Cl :fxxz 2.8397
41 Cl :fyyz 2.8397
42 Cl :fzzz 2.9709
43 Cl :g500 -0.0349
44 Cl :g500 -0.0697
45 Cl :g500 0.1258
46 Cl :g500 -0.0349
47 Cl :g500 0.1258
48 Cl :g500 0.1565
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0000 -0.0045 0.0307 -0.4441 -0.6713 -0.1187 0.6039
2 H :px -0.0001 0.0067 -0.1073 1.5958 2.4627 0.4589 -2.2908
3 H :px -0.0001 -0.0209 0.0644 -0.9316 -1.7026 -0.1876 0.3150
4 H :dxz 0.0000 -0.0004 -0.0005 -0.0021 0.0040 0.0006 0.0151
5 H :dxz -0.0000 -0.0034 -0.0079 0.0066 -0.0240 0.0241 -0.1331
6 H :fxxx 0.0000 -0.0012 0.0112 -0.1658 -0.2499 -0.0450 0.2306
7 H :fxyy 0.0000 -0.0012 0.0112 -0.1658 -0.2499 -0.0450 0.2306
8 H :fxzz 0.0000 -0.0016 0.0120 -0.1673 -0.2550 -0.0489 0.2378
9 Cl :px -1.0012 0.0072 -1.2382 -0.1035 -0.0473 3.2934 0.2428
10 Cl :px -0.0003 -0.9503 -4.7574 -0.3377 -0.1187 10.5684 0.8329
11 Cl :px 0.0036 -0.0266 5.3718 0.4391 0.2996 -15.8997 -1.0190
12 Cl :px 0.0024 0.0247 -8.4949 -0.6561 -0.6045 26.2214 1.4392
13 Cl :px 0.0004 -0.0347 3.2721 0.5054 0.5796 -4.8435 -0.3675
14 Cl :dxz 0.0029 0.0035 -0.0023 0.1215 -0.1175 -0.0200 0.7370
15 Cl :dxz -0.0082 -0.0023 -0.0098 0.0007 -0.0694 0.0307 -1.3006
16 Cl :dxz 0.0001 0.0080 -0.0374 0.5219 -1.0552 -0.0226 -0.9417
17 Cl :fxxx -0.0003 0.0008 0.0168 0.0029 0.0046 -0.0662 -0.0060
18 Cl :fxyy -0.0003 0.0008 0.0168 0.0029 0.0046 -0.0662 -0.0060
19 Cl :fxzz -0.0006 -0.0006 0.0151 -0.0070 -0.0081 -0.0669 0.0138
20 Cl :fxxx -0.0002 -0.0031 1.1463 0.0858 0.0752 -3.6039 -0.1447
21 Cl :fxyy -0.0002 -0.0031 1.1463 0.0858 0.0752 -3.6039 -0.1447
22 Cl :fxzz -0.0001 -0.0078 1.1491 0.1013 0.0998 -3.6140 -0.4438
23 Cl :g500 0.0008 0.0004 0.0021 -0.0011 0.0139 -0.0064 0.2469
24 Cl :g500 0.0008 0.0004 0.0021 -0.0011 0.0139 -0.0064 0.2469
25 Cl :g500 0.0008 0.0006 0.0012 0.0042 0.0109 -0.0045 0.2404
Orbital 8 9 10 11 12
1 H :px -0.0000 0.7015 -2.1354 -0.1442 0.1704
2 H :px 0.0000 -2.7016 8.1325 0.5420 -0.6353
3 H :px -0.0000 1.2505 -1.5709 -0.1932 1.1018
4 H :dxz -0.0000 0.0079 0.0160 0.0087 -0.1451
5 H :dxz 0.0000 -0.0216 -0.1254 -0.0504 1.4447
6 H :fxxx -0.0009 0.2606 -0.8118 -0.0555 0.0653
7 H :fxyy 0.0028 0.2606 -0.8118 -0.0555 0.0653
8 H :fxzz -0.0000 0.2879 -0.7982 -0.0503 0.0593
9 Cl :px 0.0000 -0.0144 -0.3026 1.0025 -0.3059
10 Cl :px 0.0000 0.0064 -1.0521 4.6559 -0.9704
11 Cl :px -0.0000 -0.1521 1.6261 -11.4002 0.5162
12 Cl :px -0.0000 0.6394 -2.9275 30.8075 0.6673
13 Cl :px -0.0000 -0.3315 0.6801 -2.7033 0.0944
14 Cl :dxz -0.0000 -0.5571 0.1364 0.0224 0.1676
15 Cl :dxz 0.0000 0.9262 -0.1691 -0.0522 -0.2247
16 Cl :dxz -0.0000 1.0004 -0.1349 -0.0870 0.8972
17 Cl :fxxx 0.0216 -0.0162 0.0027 -0.1837 -0.0261
18 Cl :fxyy -0.0649 -0.0162 0.0027 -0.1837 -0.0261
19 Cl :fxzz 0.0000 0.0415 0.0433 -0.1810 0.0557
20 Cl :fxxx -0.2167 0.0544 0.4888 -4.2050 0.0231
21 Cl :fxyy 0.6501 0.0544 0.4888 -4.2050 0.0231
22 Cl :fxzz -0.0000 -0.6597 0.0675 -4.1602 -0.7279
23 Cl :g500 0.0007 -0.1775 0.0353 0.0088 0.0389
24 Cl :g500 -0.0020 -0.1775 0.0353 0.0088 0.0389
25 Cl :g500 -0.0000 -0.1786 0.0200 0.0092 -0.0130
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0000 -0.0045 0.0307 -0.4441 -0.6713 -0.1187 0.6039
2 H :py -0.0001 0.0067 -0.1073 1.5958 2.4627 0.4589 -2.2908
3 H :py -0.0001 -0.0209 0.0644 -0.9316 -1.7026 -0.1876 0.3150
4 H :dyz 0.0000 -0.0004 -0.0005 -0.0021 0.0040 0.0006 0.0151
5 H :dyz -0.0000 -0.0034 -0.0079 0.0066 -0.0240 0.0241 -0.1331
6 H :fxxy 0.0000 -0.0012 0.0112 -0.1658 -0.2499 -0.0450 0.2306
7 H :fyyy 0.0000 -0.0012 0.0112 -0.1658 -0.2499 -0.0450 0.2306
8 H :fyzz 0.0000 -0.0016 0.0120 -0.1673 -0.2550 -0.0489 0.2378
9 Cl :py -1.0012 0.0072 -1.2382 -0.1035 -0.0473 3.2934 0.2428
10 Cl :py -0.0003 -0.9503 -4.7574 -0.3377 -0.1187 10.5684 0.8329
11 Cl :py 0.0036 -0.0266 5.3718 0.4391 0.2996 -15.8997 -1.0190
12 Cl :py 0.0024 0.0247 -8.4949 -0.6561 -0.6045 26.2214 1.4392
13 Cl :py 0.0004 -0.0347 3.2721 0.5054 0.5796 -4.8435 -0.3675
14 Cl :dyz 0.0029 0.0035 -0.0023 0.1215 -0.1175 -0.0200 0.7370
15 Cl :dyz -0.0082 -0.0023 -0.0098 0.0007 -0.0694 0.0307 -1.3006
16 Cl :dyz 0.0001 0.0080 -0.0374 0.5219 -1.0552 -0.0226 -0.9417
17 Cl :fxxy -0.0003 0.0008 0.0168 0.0029 0.0046 -0.0662 -0.0060
18 Cl :fyyy -0.0003 0.0008 0.0168 0.0029 0.0046 -0.0662 -0.0060
19 Cl :fyzz -0.0006 -0.0006 0.0151 -0.0070 -0.0081 -0.0669 0.0138
20 Cl :fxxy -0.0002 -0.0031 1.1463 0.0858 0.0752 -3.6039 -0.1447
21 Cl :fyyy -0.0002 -0.0031 1.1463 0.0858 0.0752 -3.6039 -0.1447
22 Cl :fyzz -0.0001 -0.0078 1.1491 0.1013 0.0998 -3.6140 -0.4438
23 Cl :g500 0.0008 0.0004 0.0021 -0.0011 0.0139 -0.0064 0.2469
24 Cl :g500 0.0008 0.0004 0.0021 -0.0011 0.0139 -0.0064 0.2469
25 Cl :g500 0.0008 0.0006 0.0012 0.0042 0.0109 -0.0045 0.2404
Orbital 8 9 10 11 12
1 H :py -0.0000 0.7015 -2.1354 -0.1442 0.1704
2 H :py -0.0000 -2.7016 8.1325 0.5420 -0.6353
3 H :py -0.0000 1.2505 -1.5709 -0.1932 1.1018
4 H :dyz 0.0000 0.0079 0.0160 0.0087 -0.1451
5 H :dyz 0.0000 -0.0216 -0.1254 -0.0504 1.4447
6 H :fxxy 0.0028 0.2606 -0.8118 -0.0555 0.0653
7 H :fyyy -0.0009 0.2606 -0.8118 -0.0555 0.0653
8 H :fyzz 0.0000 0.2879 -0.7982 -0.0503 0.0593
9 Cl :py 0.0000 -0.0144 -0.3026 1.0025 -0.3059
10 Cl :py 0.0000 0.0064 -1.0521 4.6559 -0.9704
11 Cl :py -0.0000 -0.1521 1.6261 -11.4002 0.5162
12 Cl :py -0.0000 0.6394 -2.9275 30.8075 0.6673
13 Cl :py -0.0000 -0.3315 0.6801 -2.7033 0.0944
14 Cl :dyz -0.0000 -0.5571 0.1364 0.0224 0.1676
15 Cl :dyz 0.0000 0.9262 -0.1691 -0.0522 -0.2247
16 Cl :dyz -0.0000 1.0004 -0.1349 -0.0870 0.8972
17 Cl :fxxy -0.0649 -0.0162 0.0027 -0.1837 -0.0261
18 Cl :fyyy 0.0216 -0.0162 0.0027 -0.1837 -0.0261
19 Cl :fyzz 0.0000 0.0415 0.0433 -0.1810 0.0557
20 Cl :fxxy 0.6501 0.0544 0.4888 -4.2050 0.0231
21 Cl :fyyy -0.2167 0.0544 0.4888 -4.2050 0.0231
22 Cl :fyzz 0.0000 -0.6597 0.0675 -4.1602 -0.7279
23 Cl :g500 -0.0020 -0.1775 0.0353 0.0088 0.0389
24 Cl :g500 0.0007 -0.1775 0.0353 0.0088 0.0389
25 Cl :g500 -0.0000 -0.1786 0.0200 0.0092 -0.0130
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy -0.0019 -0.0115 0.0364 -0.1374 -0.0000 0.0200 -0.0024
2 H :dxy 0.0125 0.0706 -0.2487 1.0785 0.0000 -0.2103 0.0826
3 H :fxyz -0.0015 -0.0075 0.0027 -0.0087 0.0000 0.1506 -0.0208
4 Cl :dxy 0.1365 -0.9101 -0.1639 0.0563 0.0000 -0.1348 -0.3577
5 Cl :dxy 0.1061 1.5859 0.3020 -0.1107 -0.0000 -0.7498 -2.3564
6 Cl :dxy 0.9728 0.9908 0.2361 -0.2415 0.0000 -0.1545 -0.5999
7 Cl :fxyz 0.0005 0.0192 -0.0941 -0.0238 0.0000 -0.1837 0.1012
8 Cl :fxyz -0.0093 -0.1553 0.9563 0.4998 -0.0000 0.0626 -0.0335
9 Cl :g500 -0.0168 -0.2941 -0.0555 0.0156 -0.2887 0.0300 0.4426
10 Cl :g500 -0.0168 -0.2941 -0.0555 0.0156 0.2887 0.0300 0.4426
11 Cl :g500 -0.0142 -0.2958 -0.0603 0.0687 0.0000 0.7245 0.2061
Orbital 8 9 10
1 H :dxy 0.0031 0.0637 -1.2370
2 H :dxy -0.1604 0.0973 0.6662
3 H :fxyz 0.0261 1.0130 0.0902
4 Cl :dxy 0.0160 0.1065 -0.0840
5 Cl :dxy 0.0664 -0.2041 0.2916
6 Cl :dxy 0.0504 -0.0304 -0.0901
7 Cl :fxyz 1.2555 -0.0638 -0.0540
8 Cl :fxyz -0.7331 0.2038 0.1347
9 Cl :g500 -0.0325 0.0468 -0.0172
10 Cl :g500 -0.0325 0.0468 -0.0172
11 Cl :g500 0.0977 -0.1970 -0.0811
Total CPU time used in SIRIUS : 1.84 seconds
Total wall time used in SIRIUS : 0.53 seconds
Date and time (Linux) : Wed Jan 22 18:44:23 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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8577
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5787
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0454
Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0441
Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0441
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster MP2 energy : -460.3085125021117960
Iter. 1: Coupled cluster CC2 energy : -460.3084795117331396
Iter. 2: Coupled cluster CC2 energy : -460.3093456742000171
Iter. 3: Coupled cluster CC2 energy : -460.3094598014233725
Iter. 4: Coupled cluster CC2 energy : -460.3094532529735829
Iter. 5: Coupled cluster CC2 energy : -460.3094522175038037
Iter. 6: Coupled cluster CC2 energy : -460.3094525406904722
Iter. 7: Coupled cluster CC2 energy : -460.3094524691007905
Iter. 8: Coupled cluster CC2 energy : -460.3094524522766733
Iter. 9: Coupled cluster CC2 energy : -460.3094524552755047
CC2 energy converged to within 0.10D-07 is -460.309452455276
Final 2-norm of the CC vector function: 3.23159222D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0810643664
Total MP2 energy: -460.3085125021
Total CC2 energy: -460.3094524553
+--------------------------------------------+
! 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: 21356
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 44
Start vector guessed from diagonal
... selected element no. 87
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3881847332 10.5630439204
2 0.5028841564 13.6841739935
3 0.5381531669 14.6438925874
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.921267722042330
@@ 1 2 -459.806568298853165
@@ 1 3 -459.771299288408045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9313 %
Double Excitation Contribution : 3.0687 %
||T1||/||T2|| : 5.6203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.934235 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.051187 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.039900 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | 0.039087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.196907
Printed all double excitations greater than 0.035035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0765 %
Double Excitation Contribution : 2.9235 %
||T1||/||T2|| : 5.7625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.677966 |
| 3 3 | 1 1 | 110 | | -0.677966 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.037307 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.037307 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.047038 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.047038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.197055
Printed all double excitations greater than 0.034196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3777 %
Double Excitation Contribution : 3.6223 %
||T1||/||T2|| : 5.1582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | -0.198526 |
| 1 1 | 2 2 | 45 | | -0.638910 |
| 1 1 | 3 2 | 46 | | 0.346406 |
| 2 2 | 1 1 | 87 | | 0.381635 |
| 2 2 | 2 1 | 88 | | -0.216498 |
| 3 3 | 1 1 | 110 | | 0.381635 |
| 3 3 | 2 1 | 111 | | -0.216498 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.044311 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.044311 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.042771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196344
Printed all double excitations greater than 0.038065
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 44
Start vector guessed from diagonal
... selected element no. 87
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2559947489 6.9659714694
2 0.4689677605 12.7612619140
3 0.4888522633 13.3023467588
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.053457706325730
@@ 1 2 -459.840484694742486
@@ 1 3 -459.820600191967003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4555 %
Double Excitation Contribution (+/-): 0.1489 % / 0.3955 %
||T1||/||T2|| : 13.5152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.909867 |
| 1 1 | 2 2 | 45 | | -0.323280 |
| 1 1 | 4 2 | 47 | | 0.221214 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.017022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199455
Printed all double excitations greater than 0.014758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1901 %
Double Excitation Contribution (+/-): 0.3120 % / 0.4979 %
||T1||/||T2|| : 11.0666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.658383 |
| 2 2 | 2 1 | 88 | | -0.209646 |
| 3 3 | 1 1 | 110 | | 0.658383 |
| 3 3 | 2 1 | 111 | | -0.209646 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.019123 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.019123 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.017999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0372 %
Double Excitation Contribution (+/-): 0.2665 % / 0.6963 %
||T1||/||T2|| : 10.1423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.667997 |
| 2 2 | 2 1 | 88 | | 0.205323 |
| 3 3 | 1 1 | 110 | | 0.667997 |
| 3 3 | 2 1 | 111 | | -0.205323 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.034913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019624
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2218268048 6.0362144125
2 0.4263019150 11.6002651983
3 0.4686687293 12.7531248596
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.087625650513189
@@ 2 2 -459.883150540281406
@@ 2 3 -459.840783725996062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8379 %
Double Excitation Contribution : 4.1621 %
||T1||/||T2|| : 4.7986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.938048 |
| 1 2 | 2 1 | 48 | | -0.214495 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.094998 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.046397 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.046318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.195794
Printed all double excitations greater than 0.040803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9353 %
Double Excitation Contribution : 4.0647 %
||T1||/||T2|| : 4.8582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.907240 |
| 1 2 | 3 1 | 49 | | -0.276516 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.049943 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.074522 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.072814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.195893
Printed all double excitations greater than 0.040322
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3228 %
Double Excitation Contribution : 3.6772 %
||T1||/||T2|| : 5.1181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.256361 |
| 1 2 | 3 1 | 49 | | 0.937015 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.039109 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.071586 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.054503 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.039146 |
| 1 1 2 1 | 36 21 1 2 | 82 64 | 6382 | -0.038983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.196288
Printed all double excitations greater than 0.038352
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2010137634 5.4698627474
2 0.4091049961 11.1323132318
3 0.4595661489 12.5054310475
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.108438691874710
@@ 2 2 -459.900347459148122
@@ 2 3 -459.849886306380029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9383 %
Double Excitation Contribution (+/-): 0.2221 % / 0.8395 %
||T1||/||T2|| : 9.6535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.940171 |
| 1 2 | 2 1 | 48 | | -0.249432 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.039475 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.021334 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.025043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8431 %
Double Excitation Contribution (+/-): 0.3409 % / 0.8160 %
||T1||/||T2|| : 9.2432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.207327 |
| 1 2 | 2 1 | 48 | | 0.885557 |
| 1 2 | 3 1 | 49 | | -0.347044 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.023677 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.032099 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.034238 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.023275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198840
Printed all double excitations greater than 0.021512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7830 %
Double Excitation Contribution (+/-): 0.3605 % / 0.8565 %
||T1||/||T2|| : 9.0095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.315170 |
| 1 2 | 3 1 | 49 | | 0.923941 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.022079 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.030228 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.026618 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.025333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022063
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
Start vector guessed from diagonal
... selected element no. 60
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2218268048 6.0362144125
2 0.4263019150 11.6002651983
3 0.4686687293 12.7531248596
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.087625650513189
@@ 3 2 -459.883150540281406
@@ 3 3 -459.840783725996062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8379 %
Double Excitation Contribution : 4.1621 %
||T1||/||T2|| : 4.7986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.938048 |
| 1 3 | 2 1 | 59 | | -0.214495 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.046318 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.094998 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.046397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.195794
Printed all double excitations greater than 0.040803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9353 %
Double Excitation Contribution : 4.0647 %
||T1||/||T2|| : 4.8582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.907240 |
| 1 3 | 3 1 | 60 | | -0.276516 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.049943 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.074522 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.072814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.195893
Printed all double excitations greater than 0.040322
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3228 %
Double Excitation Contribution : 3.6772 %
||T1||/||T2|| : 5.1181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.256361 |
| 1 3 | 3 1 | 60 | | 0.937015 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.039146 |
| 3 1 1 1 | 11 36 2 2 | 34 79 | 7834 | -0.038983 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.039109 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.054503 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.071586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.196288
Printed all double excitations greater than 0.038352
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
Start vector guessed from diagonal
... selected element no. 60
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2010137634 5.4698627474
2 0.4091049961 11.1323132318
3 0.4595661489 12.5054310475
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.108438691874710
@@ 3 2 -459.900347459148122
@@ 3 3 -459.849886306380029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9383 %
Double Excitation Contribution (+/-): 0.2221 % / 0.8395 %
||T1||/||T2|| : 9.6535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.940171 |
| 1 3 | 2 1 | 59 | | -0.249432 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.025043 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.039475 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.021334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8431 %
Double Excitation Contribution (+/-): 0.3409 % / 0.8160 %
||T1||/||T2|| : 9.2432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.207327 |
| 1 3 | 2 1 | 59 | | 0.885557 |
| 1 3 | 3 1 | 60 | | -0.347044 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.023677 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.032099 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.034238 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.023275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198840
Printed all double excitations greater than 0.021512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7830 %
Double Excitation Contribution (+/-): 0.3605 % / 0.8565 %
||T1||/||T2|| : 9.0095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.315170 |
| 1 3 | 3 1 | 60 | | 0.923941 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.022079 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.025333 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.026618 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.030228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022063
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5028840581 13.6841713188
2 0.5052960771 13.7498056948
3 0.5496387961 14.9564324579
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.806568397148681
@@ 4 2 -459.804156378138487
@@ 4 3 -459.759813659157032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5833 %
Double Excitation Contribution : 3.4167 %
||T1||/||T2|| : 5.3168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.676248 |
| 3 2 | 1 1 | 23 | | 0.676235 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.043648 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.037207 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050192 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.043648 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.037210 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.196554
Printed all double excitations greater than 0.036969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7276 %
Double Excitation Contribution : 3.2724 %
||T1||/||T2|| : 5.4368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.668971 |
| 3 2 | 1 1 | 23 | | 0.668976 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.041016 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.037248 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.041016 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.041016 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.037248 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.041016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.196700
Printed all double excitations greater than 0.036180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9175 %
Double Excitation Contribution : 3.0825 %
||T1||/||T2|| : 5.6072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.663607 |
| 3 2 | 2 1 | 24 | | -0.663634 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.008726 |
| 3 2 1 1 | 2 1 2 1 | 25 1 | 25 | -0.007722 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | -0.008726 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010154 |
| 3 2 1 1 | 3 2 2 1 | 26 2 | 126 | 0.007454 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.008344 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | 2401 | 0.007722 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010153 |
| 3 2 1 1 | 2 3 1 2 | 2 26 | 2502 | -0.007454 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.008344 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | 0.009647 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.010184 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.027884 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.011931 |
| 4 2 2 1 | 11 2 1 1 | 57 2 | 157 | -0.011713 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | 0.009103 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.027884 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.011713 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | 2459 | 0.014177 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.014176 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.027883 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.011713 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.014176 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | -0.009647 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | -0.009103 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.010183 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.027882 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.011931 |
| 3 1 1 2 | 2 22 1 1 | 2 68 | 6702 | -0.011713 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | 6925 | 0.014176 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.015941 |
| 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.009039 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.015940 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.015941 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.009039 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.009038 |
| 4 1 2 2 | 5 23 1 1 | 51 69 | 6851 | 0.007343 |
| 4 1 2 2 | 5 24 1 1 | 51 70 | 6951 | 0.007133 |
| 1 1 3 2 | 1 1 1 1 | 58 47 | 4658 | 0.007343 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.007133 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.007133 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.015939 |
| 1 1 3 2 | 1 16 1 1 | 58 62 | 6158 | 0.007343 |
| 1 1 3 2 | 2 16 1 1 | 59 62 | 6159 | -0.007134 |
| 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.009038 |
| 1 1 3 2 | 33 23 1 1 | 90 69 | 6890 | -0.007343 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.014605 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.007283 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.012957 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.031998 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.016366 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.009798 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.021957 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.009280 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.013108 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.023769 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | -0.012442 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.009547 |
| 4 1 1 1 | 3 6 2 2 | 14 49 | 13278 | -0.008168 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.010523 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.007936 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | 0.009287 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.011374 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | 13741 | -0.008307 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.014604 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.007283 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.008003 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.008787 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.007126 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.012185 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.017412 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.008617 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | 0.009554 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | 0.008003 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.011374 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.008003 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.012957 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | 13039 | -0.010016 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.014605 |
| 2 1 3 1 | 6 2 1 2 | 51 45 | 13043 | -0.008270 |
| 2 1 3 1 | 10 2 1 2 | 55 45 | 13047 | -0.007283 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.031123 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.009280 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.015359 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.011374 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.011374 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | 13740 | 0.008075 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.008436 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.008787 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.012185 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.008616 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | -0.009553 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | 0.008003 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.008436 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.012957 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.007126 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | 16075 | 0.010015 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.014604 |
| 3 2 2 2 | 5 4 1 1 | 27 90 | 16079 | 0.008269 |
| 3 2 2 2 | 9 4 1 1 | 31 90 | 16083 | -0.007283 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.021956 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.009280 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.013107 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.011373 |
| 3 2 2 2 | 13 7 1 1 | 35 93 | 16291 | 0.008168 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.010523 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.007936 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | -0.009286 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.011374 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | 16776 | -0.008074 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | 16777 | 0.008307 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.012957 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.031996 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.016366 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.009798 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.017412 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.031122 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.009280 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.015358 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.011373 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.023769 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | 0.012442 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.009547 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.011374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.196893
Printed all double excitations greater than 0.007023
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4888516935 13.3023312522
2 0.5067071239 13.7882022294
3 0.5278048252 14.3622998866
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.820600761822334
@@ 4 2 -459.802745331409312
@@ 4 3 -459.781647630068846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0372 %
Double Excitation Contribution (+/-): 0.2664 % / 0.6964 %
||T1||/||T2|| : 10.1422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.667999 |
| 2 3 | 2 1 | 47 | | -0.205322 |
| 3 2 | 1 1 | 23 | | 0.667997 |
| 3 2 | 2 1 | 24 | | -0.205323 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.008489 |
| 3 2 1 1 | 3 1 2 1 | 26 1 | (-) 26 | 0.004254 |
| 3 2 1 1 | 5 1 2 1 | 28 1 | (-) 28 | -0.004408 |
| 3 2 1 1 | 2 1 1 2 | 2 24 | (+) 2302 | -0.004973 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | (+) 2401 | 0.004973 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.008489 |
| 3 2 1 1 | 1 3 1 2 | 1 26 | (-) 2501 | -0.004255 |
| 3 2 1 1 | 1 5 1 2 | 1 28 | (-) 2701 | 0.004408 |
| 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | 0.004157 |
| 4 2 2 1 | 2 1 1 1 | 48 1 | (-) 48 | -0.004701 |
| 4 2 2 1 | 5 1 1 1 | 51 1 | (-) 51 | -0.010828 |
| 4 2 2 1 | 6 1 1 1 | 52 1 | (-) 52 | 0.005546 |
| 4 2 2 1 | 11 1 1 1 | 57 1 | (-) 57 | -0.004434 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | (-) 2448 | 0.004189 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | (-) 2449 | -0.004927 |
| 1 2 3 1 | 33 1 1 1 | 90 1 | (+) 90 | -0.007671 |
| 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.012655 |
| 1 2 3 1 | 34 1 1 1 | 91 1 | (-) 91 | -0.006714 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.004083 |
| 3 1 1 2 | 1 1 1 1 | 1 47 | (+) 4601 | -0.007671 |
| 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.012655 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.004083 |
| 3 1 1 2 | 1 2 1 1 | 1 48 | (-) 4701 | 0.006714 |
| 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | -0.004156 |
| 3 1 1 2 | 1 13 1 1 | 1 59 | (-) 5801 | 0.004701 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | (-) 5825 | -0.004188 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | (-) 5925 | 0.004927 |
| 3 1 1 2 | 1 16 1 1 | 1 62 | (-) 6101 | -0.010828 |
| 3 1 1 2 | 1 17 1 1 | 1 63 | (-) 6201 | -0.005547 |
| 3 1 1 2 | 1 22 1 1 | 1 68 | (-) 6701 | -0.004434 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | (-) 4649 | 0.004686 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.005939 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.007762 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.004117 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005113 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.007172 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.005940 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.009208 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.007762 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (+) 6150 | -0.004991 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.004117 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | (-) 5990 | -0.004686 |
| 4 1 1 1 | 2 2 1 2 | 2 45 | (-) 12994 | -0.009395 |
| 4 1 1 1 | 4 2 1 2 | 4 45 | (-) 12996 | -0.004366 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.015864 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.005043 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.010017 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.008898 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.004969 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.004002 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | 0.005702 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.007329 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.004719 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.004013 |
| 4 1 1 1 | 10 8 1 2 | 10 51 | (-) 13410 | 0.003929 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | (+) 12948 | -0.014904 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.018205 |
| 3 1 2 1 | 3 1 1 2 | 25 44 | (+) 12949 | 0.004868 |
| 3 1 2 1 | 3 1 1 2 | 25 44 | (-) 12949 | -0.004050 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.008575 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.009117 |
| 3 1 2 1 | 5 1 1 2 | 27 44 | (+) 12951 | -0.008294 |
| 3 1 2 1 | 5 1 1 2 | 27 44 | (-) 12951 | 0.010651 |
| 3 1 2 1 | 8 1 1 2 | 30 44 | (+) 12954 | -0.004502 |
| 3 1 2 1 | 8 1 1 2 | 30 44 | (-) 12954 | 0.004859 |
| 3 1 2 1 | 9 1 1 2 | 31 44 | (-) 12955 | 0.003954 |
| 3 1 2 1 | 3 2 1 2 | 25 45 | (+) 13017 | 0.010607 |
| 3 1 2 1 | 3 2 1 2 | 25 45 | (-) 13017 | -0.008663 |
| 3 1 2 1 | 5 2 1 2 | 27 45 | (-) 13019 | 0.005096 |
| 3 1 2 1 | 8 2 1 2 | 30 45 | (+) 13022 | -0.004541 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.004206 |
| 2 1 3 1 | 4 43 1 1 | 49 43 | (+) 12905 | -0.004189 |
| 2 1 3 1 | 4 43 1 1 | 49 43 | (-) 12905 | 0.008349 |
| 2 1 3 1 | 5 43 1 1 | 50 43 | (+) 12906 | -0.004358 |
| 2 1 3 1 | 6 43 1 1 | 51 43 | (+) 12907 | 0.005719 |
| 2 1 3 1 | 6 43 1 1 | 51 43 | (-) 12907 | -0.005880 |
| 2 1 3 1 | 7 43 1 1 | 52 43 | (+) 12908 | -0.004651 |
| 2 1 3 1 | 7 43 1 1 | 52 43 | (-) 12908 | 0.005077 |
| 2 1 3 1 | 8 43 1 1 | 53 43 | (+) 12909 | -0.005948 |
| 2 1 3 1 | 8 43 1 1 | 53 43 | (-) 12909 | -0.006927 |
| 2 1 3 1 | 10 43 1 1 | 55 43 | (+) 12911 | 0.005402 |
| 2 1 3 1 | 10 43 1 1 | 55 43 | (-) 12911 | -0.004674 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.019051 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.003935 |
| 4 2 1 2 | 1 3 1 1 | 1 89 | (+) 15985 | 0.004869 |
| 4 2 1 2 | 1 3 1 1 | 1 89 | (-) 15985 | -0.004050 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.008575 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.009117 |
| 4 2 1 2 | 3 3 1 1 | 3 89 | (+) 15987 | -0.008293 |
| 4 2 1 2 | 3 3 1 1 | 3 89 | (-) 15987 | 0.010650 |
| 4 2 1 2 | 6 3 1 1 | 6 89 | (+) 15990 | -0.004501 |
| 4 2 1 2 | 6 3 1 1 | 6 89 | (-) 15990 | 0.004859 |
| 4 2 1 2 | 7 3 1 1 | 7 89 | (-) 15991 | 0.003954 |
| 4 2 1 2 | 1 4 1 1 | 1 90 | (-) 16053 | -0.009395 |
| 4 2 1 2 | 3 4 1 1 | 3 90 | (-) 16055 | -0.004366 |
| 4 2 1 2 | 11 19 1 1 | 11 105 | (+) 17083 | 0.004541 |
| 3 2 2 2 | 3 2 1 1 | 25 88 | (+) 15941 | -0.004188 |
| 3 2 2 2 | 3 2 1 1 | 25 88 | (-) 15941 | 0.008348 |
| 3 2 2 2 | 4 2 1 1 | 26 88 | (+) 15942 | -0.004358 |
| 3 2 2 2 | 5 2 1 1 | 27 88 | (+) 15943 | 0.005718 |
| 3 2 2 2 | 5 2 1 1 | 27 88 | (-) 15943 | -0.005880 |
| 3 2 2 2 | 6 2 1 1 | 28 88 | (+) 15944 | -0.004651 |
| 3 2 2 2 | 6 2 1 1 | 28 88 | (-) 15944 | 0.005077 |
| 3 2 2 2 | 7 2 1 1 | 29 88 | (+) 15945 | 0.005948 |
| 3 2 2 2 | 7 2 1 1 | 29 88 | (-) 15945 | 0.006927 |
| 3 2 2 2 | 9 2 1 1 | 31 88 | (+) 15947 | 0.005402 |
| 3 2 2 2 | 9 2 1 1 | 31 88 | (-) 15947 | -0.004675 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.015865 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.004012 |
| 3 2 2 2 | 9 9 1 1 | 31 95 | (+) 16423 | -0.010607 |
| 3 2 2 2 | 9 9 1 1 | 31 95 | (-) 16423 | 0.003929 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (+) 15984 | -0.014905 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.018206 |
| 2 2 3 2 | 1 3 1 1 | 46 89 | (-) 16030 | -0.008663 |
| 2 2 3 2 | 3 3 1 1 | 48 89 | (-) 16032 | 0.005097 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.019052 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.005043 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.010018 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.008897 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.004969 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.004001 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.004206 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.003935 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | 0.005701 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.007327 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.004719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.003925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8986 %
Double Excitation Contribution (+/-): 0.2824 % / 0.8190 %
||T1||/||T2|| : 9.4760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.679102 |
| 3 2 | 1 1 | 23 | | -0.679098 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.024166 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1524 %
Double Excitation Contribution (+/-): 0.2278 % / 0.6198 %
||T1||/||T2|| : 10.8157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.201927 |
| 2 3 | 2 1 | 47 | | 0.657855 |
| 3 2 | 1 1 | 23 | | 0.201921 |
| 3 2 | 2 1 | 24 | | 0.657868 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004206 |
| 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004089 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.004206 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004935 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.004040 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004089 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004935 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.004040 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.003786 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.008693 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | (-) 152 | 0.003698 |
| 4 2 2 1 | 11 2 1 1 | 57 2 | (-) 157 | -0.005107 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.005140 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | 0.004519 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.004776 |
| 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.003885 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005892 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.012992 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.005688 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.006457 |
| 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.003885 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005892 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.012992 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.005687 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.006457 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.005141 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.004775 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.003786 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.008693 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | (-) 6202 | -0.003698 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | -0.004520 |
| 3 1 1 2 | 2 22 1 1 | 2 68 | (-) 6702 | -0.005107 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | (-) 4647 | -0.003946 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004451 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.008269 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.007481 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.008269 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.005080 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.004439 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005098 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.004439 |
| 4 1 2 2 | 5 23 1 1 | 51 69 | (-) 6851 | -0.003768 |
| 4 1 2 2 | 2 24 1 1 | 48 70 | (+) 6948 | 0.003781 |
| 4 1 2 2 | 6 24 1 1 | 52 70 | (+) 6952 | -0.003774 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | (-) 4659 | 0.004670 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | (-) 5790 | 0.003946 |
| 1 1 3 2 | 1 16 1 1 | 58 62 | (-) 6158 | -0.003769 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004451 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | (-) 6990 | 0.004670 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.005776 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.015858 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.014663 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.007642 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.007551 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.004712 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.010520 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.003817 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.004271 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006312 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.006411 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.010748 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (+) 13213 | 0.004088 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.005619 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.004315 |
| 4 1 1 1 | 3 6 2 2 | 14 49 | (-) 13278 | -0.003962 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.003941 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.003708 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | (-) 13543 | 0.003924 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | -0.004055 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.003786 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.004552 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.007641 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.005809 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007588 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.008140 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004175 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | 0.004575 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.003926 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.005617 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.006504 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.004799 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006273 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.007182 |
| 2 1 3 1 | 6 2 1 2 | 51 45 | (-) 13043 | -0.003982 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.014603 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006863 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004111 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | 0.004059 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.003785 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.004551 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.005808 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004175 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | 0.004575 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | -0.003926 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.005771 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.004799 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006273 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.007182 |
| 3 2 2 2 | 5 4 1 1 | 27 90 | (-) 16079 | -0.003982 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.007641 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.010519 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.003816 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006312 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.005617 |
| 3 2 2 2 | 13 7 1 1 | 35 93 | (-) 16291 | -0.003961 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.003938 |
| 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.004271 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.003708 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | (-) 16556 | 0.003923 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | 0.004060 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | -0.004055 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.006496 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.015862 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.014668 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.007640 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.007550 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.004712 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007588 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.008137 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.014602 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006863 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004111 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.006405 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.010740 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (+) 16249 | 0.004085 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.005616 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.004314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.199151
Printed all double excitations greater than 0.003683
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster RSTAR energy : -460.3094524552755047
Iter. 1: Coupled cluster CCSD energy : -460.3225262575413126
Iter. 2: Coupled cluster CCSD energy : -460.3279983604870722
Iter. 3: Coupled cluster CCSD energy : -460.3280268356226657
Iter. 4: Coupled cluster CCSD energy : -460.3280322172801675
Iter. 5: Coupled cluster CCSD energy : -460.3280377339606275
Iter. 6: Coupled cluster CCSD energy : -460.3280374086978100
Iter. 7: Coupled cluster CCSD energy : -460.3280378736807847
Iter. 8: Coupled cluster CCSD energy : -460.3280379922836119
Iter. 9: Coupled cluster CCSD energy : -460.3280379141222056
Iter. 10: Coupled cluster CCSD energy : -460.3280378831437929
Iter. 11: Coupled cluster CCSD energy : -460.3280378826987658
CCSD energy converged to within 0.10D-07 is -460.328037882699
Final 2-norm of the CC vector function: 3.30279191D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0810643664
Total RSTAR energy: -460.3094524553
Total CCSD energy: -460.3280378827
+--------------------------------------------+
! 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: 21356
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 0.3856291876 10.4935039853
2 0.4996229083 13.5954309167
3 0.5359077288 14.5827911097
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.942408695136010
@@ 1 2 -459.828414974442694
@@ 1 3 -459.792130153889275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1192 %
Double Excitation Contribution : 4.8808 %
||T1||/||T2|| : 4.4146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.919407 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.082251 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.045300 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.049238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9255
Printed all single excitations greater than 0.195058
Printed all double excitations greater than 0.044185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9668 %
Double Excitation Contribution : 4.0332 %
||T1||/||T2|| : 4.8780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.672819 |
| 3 3 | 1 1 | 110 | | -0.672819 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.041064 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.041064 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.051437 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.051437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.195925
Printed all double excitations greater than 0.040165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8758 %
Double Excitation Contribution : 5.1242 %
||T1||/||T2|| : 4.3029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | -0.199023 |
| 1 1 | 2 2 | 45 | | -0.662605 |
| 1 1 | 3 2 | 46 | | 0.360659 |
| 2 2 | 1 1 | 87 | | 0.342401 |
| 2 2 | 2 1 | 88 | | -0.217431 |
| 3 3 | 1 1 | 110 | | 0.342401 |
| 3 3 | 2 1 | 111 | | -0.217431 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.050736 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.046133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.194808
Printed all double excitations greater than 0.045273
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
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 0.2542997977 6.9198495004
2 0.4669376013 12.7060184716
3 0.4863581496 13.2344784724
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.073738084972490
@@ 1 2 -459.861100281379777
@@ 1 3 -459.841679733098374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2453 %
Double Excitation Contribution (+/-): 0.1584 % / 0.5963 %
||T1||/||T2|| : 11.4675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.907892 |
| 1 1 | 2 2 | 45 | | -0.325351 |
| 1 1 | 4 2 | 47 | | 0.222724 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.021022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199244
Printed all double excitations greater than 0.017375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9822 %
Double Excitation Contribution (+/-): 0.3215 % / 0.6962 %
||T1||/||T2|| : 9.8618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.651496 |
| 2 2 | 2 1 | 88 | | -0.228301 |
| 3 3 | 1 1 | 110 | | 0.651496 |
| 3 3 | 2 1 | 111 | | -0.228301 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.022593 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.022593 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8099 %
Double Excitation Contribution (+/-): 0.2356 % / 0.9545 %
||T1||/||T2|| : 9.1117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.664750 |
| 2 2 | 2 1 | 88 | | 0.212247 |
| 3 3 | 1 1 | 110 | | 0.664750 |
| 3 3 | 2 1 | 111 | | -0.212247 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.036343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021819
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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 0.2161142376 5.8807675518
2 0.4246655580 11.5557376589
3 0.4678236804 12.7301299103
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.111923645128570
@@ 2 2 -459.903372324718760
@@ 2 3 -459.860214202284055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8492 %
Double Excitation Contribution : 7.1508 %
||T1||/||T2|| : 3.6034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.918373 |
| 1 2 | 2 1 | 48 | | -0.226523 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.143219 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.069095 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.055827 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.054465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.192717
Printed all double excitations greater than 0.053482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7710 %
Double Excitation Contribution : 5.2290 %
||T1||/||T2|| : 4.2573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.211071 |
| 1 2 | 2 1 | 48 | | 0.882728 |
| 1 2 | 3 1 | 49 | | -0.317102 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.084469 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.073441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.194701
Printed all double excitations greater than 0.045734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4750 %
Double Excitation Contribution : 4.5250 %
||T1||/||T2|| : 4.5934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.290046 |
| 1 2 | 3 1 | 49 | | 0.919302 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.074792 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.052402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195423
Printed all double excitations greater than 0.042544
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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 0.1976401690 5.3780625737
2 0.4075534505 11.0900935285
3 0.4592382954 12.4965096993
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.130397713707623
@@ 2 2 -459.920484432166859
@@ 2 3 -459.868799587325384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3592 %
Double Excitation Contribution (+/-): 0.1793 % / 1.4615 %
||T1||/||T2|| : 7.7424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.933609 |
| 1 2 | 2 1 | 48 | | -0.259767 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.061083 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.033093 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.026398 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.026773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198352
Printed all double excitations greater than 0.025619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6304 %
Double Excitation Contribution (+/-): 0.2864 % / 1.0832 %
||T1||/||T2|| : 8.4861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.216599 |
| 1 2 | 2 1 | 48 | | 0.867116 |
| 1 2 | 3 1 | 49 | | -0.381569 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.026784 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.042138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198626
Printed all double excitations greater than 0.023406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6402 %
Double Excitation Contribution (+/-): 0.2895 % / 1.0703 %
||T1||/||T2|| : 8.5172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.343907 |
| 1 2 | 3 1 | 49 | | 0.908685 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.025384 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.031937 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.026394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198636
Printed all double excitations greater than 0.023322
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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 0.2161142376 5.8807675518
2 0.4246655580 11.5557376589
3 0.4678236804 12.7301299103
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.111923645128400
@@ 3 2 -459.903372324718589
@@ 3 3 -459.860214202283885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8492 %
Double Excitation Contribution : 7.1508 %
||T1||/||T2|| : 3.6034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.918373 |
| 1 3 | 2 1 | 59 | | -0.226523 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.054465 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.143219 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.069095 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.055827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.192717
Printed all double excitations greater than 0.053482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7710 %
Double Excitation Contribution : 5.2290 %
||T1||/||T2|| : 4.2573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.211071 |
| 1 3 | 2 1 | 59 | | 0.882728 |
| 1 3 | 3 1 | 60 | | -0.317102 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.084469 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.073441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.194701
Printed all double excitations greater than 0.045734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4750 %
Double Excitation Contribution : 4.5250 %
||T1||/||T2|| : 4.5934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.290046 |
| 1 3 | 3 1 | 60 | | 0.919302 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.052402 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.074792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195423
Printed all double excitations greater than 0.042544
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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 0.1976401690 5.3780625737
2 0.4075534505 11.0900935285
3 0.4592382954 12.4965096993
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.130397713707453
@@ 3 2 -459.920484432166688
@@ 3 3 -459.868799587325213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3592 %
Double Excitation Contribution (+/-): 0.1793 % / 1.4615 %
||T1||/||T2|| : 7.7424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.933609 |
| 1 3 | 2 1 | 59 | | -0.259767 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.026773 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.061083 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.033093 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.026398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198352
Printed all double excitations greater than 0.025619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6304 %
Double Excitation Contribution (+/-): 0.2864 % / 1.0832 %
||T1||/||T2|| : 8.4861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.216599 |
| 1 3 | 2 1 | 59 | | 0.867116 |
| 1 3 | 3 1 | 60 | | -0.381569 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.026784 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.042138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198626
Printed all double excitations greater than 0.023406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6402 %
Double Excitation Contribution (+/-): 0.2895 % / 1.0703 %
||T1||/||T2|| : 8.5172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.343907 |
| 1 3 | 3 1 | 60 | | 0.908685 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.025384 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.026394 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.031937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198636
Printed all double excitations greater than 0.023322
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
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 0.4996227081 13.5954254698
2 0.5018108543 13.6549679569
3 0.5445674490 14.8184340834
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.828415174612076
@@ 4 2 -459.826227028407118
@@ 4 3 -459.783470433683135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3887 %
Double Excitation Contribution : 4.6113 %
||T1||/||T2|| : 4.5482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.670790 |
| 3 2 | 1 1 | 23 | | 0.670790 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.045935 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.056628 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.045935 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.056628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.195334
Printed all double excitations greater than 0.042948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5615 %
Double Excitation Contribution : 4.4385 %
||T1||/||T2|| : 4.6401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.662667 |
| 3 2 | 1 1 | 23 | | 0.662667 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.042896 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.042896 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.042896 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.042896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.195511
Printed all double excitations greater than 0.042135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5418 %
Double Excitation Contribution : 4.4582 %
||T1||/||T2|| : 4.6293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.655152 |
| 3 2 | 2 1 | 24 | | -0.655148 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.008822 |
| 3 2 1 1 | 2 1 2 1 | 25 1 | 25 | -0.008469 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | -0.008822 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010082 |
| 3 2 1 1 | 3 2 2 1 | 26 2 | 126 | 0.009665 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010361 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | 2401 | 0.008469 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010082 |
| 3 2 1 1 | 2 3 1 2 | 2 26 | 2502 | -0.009665 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010361 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | 0.013366 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.011890 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.033454 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.015353 |
| 4 2 2 1 | 11 2 1 1 | 57 2 | 157 | -0.015944 |
| 4 2 2 1 | 5 3 1 1 | 51 3 | 251 | 0.008963 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | 0.012927 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.033454 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.015944 |
| 1 2 3 1 | 33 3 1 1 | 90 3 | 290 | -0.008963 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | 2459 | 0.017039 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.017039 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.033454 |
| 3 1 1 2 | 3 1 1 1 | 3 47 | 4603 | 0.008963 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.015944 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.017039 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | -0.013366 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | -0.012927 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.011890 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.033454 |
| 3 1 1 2 | 3 16 1 1 | 3 62 | 6103 | 0.008963 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.015354 |
| 3 1 1 2 | 2 22 1 1 | 2 68 | 6702 | -0.015944 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | 6925 | 0.017039 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.027201 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.011428 |
| 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.009744 |
| 4 1 2 2 | 1 2 1 1 | 47 48 | 4747 | -0.010002 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.027201 |
| 4 1 2 2 | 11 12 1 1 | 57 58 | 5757 | 0.010002 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.011428 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.027201 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.011428 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.009745 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.009745 |
| 4 1 2 2 | 1 22 1 1 | 47 68 | 6747 | 0.010002 |
| 4 1 2 2 | 5 23 1 1 | 51 69 | 6851 | 0.008653 |
| 1 1 3 2 | 1 1 1 1 | 58 47 | 4658 | 0.008653 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.027201 |
| 1 1 3 2 | 34 12 1 1 | 91 58 | 5791 | 0.010002 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.011428 |
| 1 1 3 2 | 1 16 1 1 | 58 62 | 6158 | 0.008653 |
| 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.009745 |
| 1 1 3 2 | 33 23 1 1 | 90 69 | 6890 | -0.008653 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.021256 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.011549 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.014746 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.031350 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.015731 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.009738 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.009560 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.021091 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.012856 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.024813 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | -0.012681 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.010554 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.009827 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | 0.010059 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.015922 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | 13741 | -0.008839 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.021256 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.011549 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.010749 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.010368 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.010316 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.016964 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.018371 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.008660 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | 0.011375 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | 0.010748 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.015922 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.010749 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.014746 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | 13039 | -0.010243 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.021256 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | 0.010116 |
| 2 1 3 1 | 10 2 1 2 | 55 45 | 13047 | -0.011549 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.036852 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.017905 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.015922 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.015922 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | 13740 | 0.009549 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.009248 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.010368 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.016964 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.008660 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | -0.011375 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | 0.010749 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.009248 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.014746 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.010316 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | 16075 | 0.010243 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.021256 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | -0.010116 |
| 3 2 2 2 | 9 4 1 1 | 31 90 | 16083 | -0.011549 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.021091 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.012857 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.015922 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.009827 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | -0.010059 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.015922 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | 16776 | -0.009550 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | 16777 | 0.008839 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.014746 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.031351 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.015732 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.009738 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.018371 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.036852 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.017905 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.015922 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.009560 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.024813 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | 0.012681 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.010554 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.015922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.195491
Printed all double excitations greater than 0.008446
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
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 0.4863585590 13.2344896130
2 0.5029100580 13.6848788108
3 0.5242395001 14.2652824547
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.841679323688993
@@ 4 2 -459.825127824717867
@@ 4 3 -459.803798382620869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8098 %
Double Excitation Contribution (+/-): 0.2355 % / 0.9546 %
||T1||/||T2|| : 9.1117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.664748 |
| 2 3 | 2 1 | 47 | | -0.212250 |
| 3 2 | 1 1 | 23 | | 0.664748 |
| 3 2 | 2 1 | 24 | | -0.212250 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.009521 |
| 3 2 1 1 | 3 1 2 1 | 26 1 | (-) 26 | 0.005500 |
| 3 2 1 1 | 5 1 2 1 | 28 1 | (-) 28 | -0.005800 |
| 3 2 1 1 | 1 2 2 1 | 24 2 | (-) 124 | 0.004645 |
| 3 2 1 1 | 2 1 1 2 | 2 24 | (+) 2302 | -0.004738 |
| 3 2 1 1 | 2 1 1 2 | 2 24 | (-) 2302 | -0.004645 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | (+) 2401 | 0.004738 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.009521 |
| 3 2 1 1 | 1 3 1 2 | 1 26 | (-) 2501 | -0.005500 |
| 3 2 1 1 | 1 5 1 2 | 1 28 | (-) 2701 | 0.005800 |
| 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | 0.005266 |
| 4 2 2 1 | 2 1 1 1 | 48 1 | (-) 48 | -0.006057 |
| 4 2 2 1 | 5 1 1 1 | 51 1 | (-) 51 | -0.011478 |
| 4 2 2 1 | 6 1 1 1 | 52 1 | (-) 52 | 0.006572 |
| 4 2 2 1 | 11 1 1 1 | 57 1 | (-) 57 | -0.006296 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.004744 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | (-) 2448 | 0.004611 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | (-) 2449 | -0.005844 |
| 1 2 3 1 | 33 1 1 1 | 90 1 | (+) 90 | -0.007067 |
| 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.014725 |
| 1 2 3 1 | 34 1 1 1 | 91 1 | (-) 91 | -0.008633 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.005569 |
| 3 1 1 2 | 1 1 1 1 | 1 47 | (+) 4601 | -0.007067 |
| 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.014725 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.005569 |
| 3 1 1 2 | 1 2 1 1 | 1 48 | (-) 4701 | 0.008633 |
| 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | -0.005266 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.004744 |
| 3 1 1 2 | 1 13 1 1 | 1 59 | (-) 5801 | 0.006057 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | (-) 5825 | -0.004611 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | (-) 5925 | 0.005844 |
| 3 1 1 2 | 1 16 1 1 | 1 62 | (-) 6101 | -0.011478 |
| 3 1 1 2 | 1 17 1 1 | 1 63 | (-) 6201 | -0.006572 |
| 3 1 1 2 | 1 22 1 1 | 1 68 | (-) 6701 | -0.006296 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | (-) 4649 | 0.004689 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.005055 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.006843 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.010111 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.005343 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005427 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.005055 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.007272 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.006843 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.008744 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.010111 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (+) 6150 | -0.005360 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.005343 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | (-) 5990 | -0.004689 |
| 4 1 1 1 | 2 2 1 2 | 2 45 | (-) 12994 | -0.010553 |
| 4 1 1 1 | 4 2 1 2 | 4 45 | (-) 12996 | -0.005674 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.016006 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.004615 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.013168 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.008763 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.005320 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | 0.005067 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.007433 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.004933 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | (+) 12948 | -0.013966 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.021437 |
| 3 1 2 1 | 3 1 1 2 | 25 44 | (-) 12949 | -0.004505 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.008510 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.009534 |
| 3 1 2 1 | 5 1 1 2 | 27 44 | (+) 12951 | -0.007987 |
| 3 1 2 1 | 5 1 1 2 | 27 44 | (-) 12951 | 0.012626 |
| 3 1 2 1 | 8 1 1 2 | 30 44 | (-) 12954 | 0.005064 |
| 3 1 2 1 | 9 1 1 2 | 31 44 | (-) 12955 | 0.005118 |
| 3 1 2 1 | 3 2 1 2 | 25 45 | (+) 13017 | 0.009037 |
| 3 1 2 1 | 3 2 1 2 | 25 45 | (-) 13017 | -0.008744 |
| 3 1 2 1 | 5 2 1 2 | 27 45 | (-) 13019 | 0.006609 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.004571 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.005815 |
| 2 1 3 1 | 4 43 1 1 | 49 43 | (-) 12905 | 0.010570 |
| 2 1 3 1 | 6 43 1 1 | 51 43 | (+) 12907 | 0.005038 |
| 2 1 3 1 | 6 43 1 1 | 51 43 | (-) 12907 | -0.006226 |
| 2 1 3 1 | 7 43 1 1 | 52 43 | (-) 12908 | 0.006157 |
| 2 1 3 1 | 8 43 1 1 | 53 43 | (+) 12909 | -0.005150 |
| 2 1 3 1 | 8 43 1 1 | 53 43 | (-) 12909 | -0.009859 |
| 2 1 3 1 | 10 43 1 1 | 55 43 | (+) 12911 | 0.005006 |
| 2 1 3 1 | 10 43 1 1 | 55 43 | (-) 12911 | -0.004716 |
| 2 1 3 1 | 14 43 1 1 | 59 43 | (-) 12915 | -0.005339 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.020342 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.004532 |
| 4 2 1 2 | 1 3 1 1 | 1 89 | (-) 15985 | -0.004505 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.008510 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.009534 |
| 4 2 1 2 | 3 3 1 1 | 3 89 | (+) 15987 | -0.007987 |
| 4 2 1 2 | 3 3 1 1 | 3 89 | (-) 15987 | 0.012626 |
| 4 2 1 2 | 6 3 1 1 | 6 89 | (-) 15990 | 0.005064 |
| 4 2 1 2 | 7 3 1 1 | 7 89 | (-) 15991 | 0.005118 |
| 4 2 1 2 | 1 4 1 1 | 1 90 | (-) 16053 | -0.010553 |
| 4 2 1 2 | 3 4 1 1 | 3 90 | (-) 16055 | -0.005674 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.004571 |
| 3 2 2 2 | 3 2 1 1 | 25 88 | (-) 15941 | 0.010570 |
| 3 2 2 2 | 5 2 1 1 | 27 88 | (+) 15943 | 0.005038 |
| 3 2 2 2 | 5 2 1 1 | 27 88 | (-) 15943 | -0.006226 |
| 3 2 2 2 | 6 2 1 1 | 28 88 | (-) 15944 | 0.006157 |
| 3 2 2 2 | 7 2 1 1 | 29 88 | (+) 15945 | 0.005150 |
| 3 2 2 2 | 7 2 1 1 | 29 88 | (-) 15945 | 0.009859 |
| 3 2 2 2 | 9 2 1 1 | 31 88 | (+) 15947 | 0.005006 |
| 3 2 2 2 | 9 2 1 1 | 31 88 | (-) 15947 | -0.004716 |
| 3 2 2 2 | 13 2 1 1 | 35 88 | (-) 15951 | 0.005339 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.016006 |
| 3 2 2 2 | 9 9 1 1 | 31 95 | (+) 16423 | -0.009037 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (+) 15984 | -0.013966 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.021437 |
| 2 2 3 2 | 1 3 1 1 | 46 89 | (-) 16030 | -0.008744 |
| 2 2 3 2 | 3 3 1 1 | 48 89 | (-) 16032 | 0.006609 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.020342 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.004615 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.013168 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.008763 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.005320 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.005815 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.004532 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | 0.005067 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.007433 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.004933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.004364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6185 %
Double Excitation Contribution (+/-): 0.2453 % / 1.1361 %
||T1||/||T2|| : 8.4490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.677480 |
| 3 2 | 1 1 | 23 | | -0.677480 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.027289 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.027289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.198614
Printed all double excitations greater than 0.023507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8746 %
Double Excitation Contribution (+/-): 0.1899 % / 0.9356 %
||T1||/||T2|| : 9.3730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.208381 |
| 2 3 | 2 1 | 47 | | 0.653899 |
| 3 2 | 1 1 | 23 | | 0.208381 |
| 3 2 | 2 1 | 24 | | 0.653900 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004266 |
| 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004253 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.004266 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005376 |
| 3 2 1 1 | 3 2 2 1 | 26 2 | (-) 126 | 0.004727 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005180 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004253 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005376 |
| 3 2 1 1 | 2 3 1 2 | 2 26 | (-) 2502 | -0.004727 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005180 |
| 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | 0.004405 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | 0.005242 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004570 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.009498 |
| 4 2 2 1 | 11 2 1 1 | 57 2 | (-) 157 | -0.006579 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.010709 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.004385 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | 0.005241 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.008990 |
| 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.004522 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005773 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.016730 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008072 |
| 1 2 3 1 | 33 3 1 1 | 90 3 | (-) 290 | -0.004731 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.008078 |
| 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.004521 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005773 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.016730 |
| 3 1 1 2 | 3 1 1 1 | 3 47 | (-) 4603 | 0.004731 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008072 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.008078 |
| 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | -0.004405 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | -0.005242 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.010709 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.008990 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004570 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.004385 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.009498 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | -0.005241 |
| 3 1 1 2 | 2 22 1 1 | 2 68 | (-) 6702 | -0.006579 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004518 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.015270 |
| 4 1 2 2 | 11 12 1 1 | 57 58 | (-) 5757 | -0.005385 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.004343 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.004526 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.006411 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.004990 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.015270 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.004343 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.006050 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.004526 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.006411 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.004929 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.004825 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.004929 |
| 4 1 2 2 | 1 22 1 1 | 47 68 | (-) 6747 | -0.005385 |
| 4 1 2 2 | 5 23 1 1 | 51 69 | (-) 6851 | -0.004599 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | (-) 4659 | 0.005203 |
| 1 1 3 2 | 1 16 1 1 | 58 62 | (-) 6158 | -0.004599 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004518 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | (-) 6990 | 0.005203 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.006485 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.013684 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.015081 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.006443 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.007620 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.004821 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.010729 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006510 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.004820 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.011698 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.005996 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.004913 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | (-) 13543 | 0.004350 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | -0.004490 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.004346 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.005628 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005743 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.008533 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.006735 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.009018 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004355 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | 0.005661 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.005314 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008096 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.007542 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.005319 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006384 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.010978 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | 0.005065 |
| 2 1 3 1 | 6 2 1 2 | 51 45 | (-) 13043 | -0.004245 |
| 2 1 3 1 | 10 2 1 2 | 55 45 | (-) 13047 | -0.005723 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.017236 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007887 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005628 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | 0.004937 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.004346 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.005628 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.008533 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004355 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | 0.005661 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | -0.005314 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.006485 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.005319 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006384 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.010978 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | 0.005065 |
| 3 2 2 2 | 5 4 1 1 | 27 90 | (-) 16079 | -0.004245 |
| 3 2 2 2 | 9 4 1 1 | 31 90 | (-) 16083 | 0.005723 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005743 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.010729 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006510 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008096 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | (-) 16556 | 0.004350 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | 0.004937 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | -0.004490 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.007542 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.013684 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.015081 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.006443 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.007620 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.004821 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.006735 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.009018 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.017236 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007887 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005628 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.004820 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.011698 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.005996 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.004913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.004243
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster RSTAR energy : -460.3280378826987658
Iter. 1: Coupled cluster CC3 energy : -460.3380814108935510
Iter. 2: Coupled cluster CC3 energy : -460.3385394870797995
Iter. 3: Coupled cluster CC3 energy : -460.3387414156557611
Iter. 4: Coupled cluster CC3 energy : -460.3387566889603590
Iter. 5: Coupled cluster CC3 energy : -460.3387530066868862
Iter. 6: Coupled cluster CC3 energy : -460.3387531749729078
Iter. 7: Coupled cluster CC3 energy : -460.3387533762128783
Iter. 8: Coupled cluster CC3 energy : -460.3387532703544593
Iter. 9: Coupled cluster CC3 energy : -460.3387532570482676
Iter. 10: Coupled cluster CC3 energy : -460.3387532463291905
Iter. 11: Coupled cluster CC3 energy : -460.3387532455689097
CC3 energy converged to within 0.10D-07 is -460.338753245569
Final 2-norm of the CC vector function: 8.13133086D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0810643664
Total RSTAR energy: -460.3280378827
Total CC3 energy: -460.3387532456
+--------------------------------------------+
! 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: 21356
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= 0.535908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3821084073 10.3976986801
2 0.4977514631 13.5445063042
3 0.5332987041 14.5117959360
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.956644838297791
@@ 1 2 -459.841001782443868
@@ 1 3 -459.805454541466531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1402 %
Double Excitation Contribution : 5.8598 %
||T1||/||T2|| : 4.0082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.917443 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.096191 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.049364 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.055915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9255
Printed all single excitations greater than 0.194052
Printed all double excitations greater than 0.048414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0115 %
Double Excitation Contribution : 4.9885 %
||T1||/||T2|| : 4.3642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.669437 |
| 3 3 | 1 1 | 110 | | -0.669437 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.051291 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.051291 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.057805 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.057805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.194948
Printed all double excitations greater than 0.044670
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5123 %
Double Excitation Contribution : 6.4877 %
||T1||/||T2|| : 3.7965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | -0.200356 |
| 1 1 | 2 2 | 45 | | -0.659445 |
| 1 1 | 3 2 | 46 | | 0.359276 |
| 2 2 | 1 1 | 87 | | 0.340327 |
| 2 2 | 2 1 | 88 | | -0.210509 |
| 3 3 | 1 1 | 110 | | 0.340327 |
| 3 3 | 2 1 | 111 | | -0.210509 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.058478 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.054133 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.056157 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.056157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.193403
Printed all double excitations greater than 0.050942
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= 0.533299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382113 10.397826
2 0.497751 13.544503
3 0.533300 14.511831
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.805453242511135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1402 %
Double Excitation Contribution : 5.8598 %
||T1||/||T2|| : 4.0082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.917443 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.096191 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.049364 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.055915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9255
Printed all single excitations greater than 0.194052
Printed all double excitations greater than 0.048414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0115 %
Double Excitation Contribution : 4.9885 %
||T1||/||T2|| : 4.3642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.669437 |
| 3 3 | 1 1 | 110 | | -0.669437 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.051291 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.051291 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.057805 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.057805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.194948
Printed all double excitations greater than 0.044670
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5122 %
Double Excitation Contribution : 6.4878 %
||T1||/||T2|| : 3.7965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | -0.200338 |
| 1 1 | 2 2 | 45 | | -0.659446 |
| 1 1 | 3 2 | 46 | | 0.359275 |
| 2 2 | 1 1 | 87 | | 0.340330 |
| 2 2 | 2 1 | 88 | | -0.210512 |
| 3 3 | 1 1 | 110 | | 0.340330 |
| 3 3 | 2 1 | 111 | | -0.210512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.058479 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.054132 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.056157 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.056157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.193403
Printed all double excitations greater than 0.050942
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= 0.497751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382202 10.400251
2 0.497795 13.545693
Converged root to diff. -0.000044 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.840958181848919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1567 %
Double Excitation Contribution : 5.8433 %
||T1||/||T2|| : 4.0142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.917486 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.095970 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.049298 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.055832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9255
Printed all single excitations greater than 0.194069
Printed all double excitations greater than 0.048346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0299 %
Double Excitation Contribution : 4.9701 %
||T1||/||T2|| : 4.3727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.669508 |
| 3 3 | 1 1 | 110 | | -0.669508 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.051084 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.051084 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.057654 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.057654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.194967
Printed all double excitations greater than 0.044587
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.382202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382475 10.407676
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.382475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382475 10.407663
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.956278639962250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2047 %
Double Excitation Contribution : 5.7953 %
||T1||/||T2|| : 4.0318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.917627 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.095302 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.049098 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.055578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9255
Printed all single excitations greater than 0.194118
Printed all double excitations greater than 0.048147
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
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= 0.486358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2550058705 6.9390627188
2 0.4661852274 12.6855453349
3 0.4850439086 13.1987161553
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.083747375036921
@@ 1 2 -459.872568018202799
@@ 1 3 -459.853709336980444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1193 %
Double Excitation Contribution (+/-): 0.1879 % / 0.6928 %
||T1||/||T2|| : 10.6088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.907986 |
| 1 1 | 2 2 | 45 | | -0.324281 |
| 1 1 | 4 2 | 47 | | 0.221882 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.019032 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.023181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.018769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7330 %
Double Excitation Contribution (+/-): 0.4171 % / 0.8499 %
||T1||/||T2|| : 8.8277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.651058 |
| 2 2 | 2 1 | 88 | | -0.227481 |
| 3 3 | 1 1 | 110 | | 0.651058 |
| 3 3 | 2 1 | 111 | | -0.227481 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.027440 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.027440 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.033971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198729
Printed all double excitations greater than 0.022512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5056 %
Double Excitation Contribution (+/-): 0.3035 % / 1.1909 %
||T1||/||T2|| : 8.1190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.665018 |
| 2 2 | 2 1 | 88 | | 0.208080 |
| 3 3 | 1 1 | 110 | | 0.665018 |
| 3 3 | 2 1 | 111 | | -0.208080 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.026318 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.026318 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.042691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198500
Printed all double excitations greater than 0.024449
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= 0.485044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255006 6.939059
2 0.466184 12.685508
3 0.485042 13.198675
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.853710850761900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1193 %
Double Excitation Contribution (+/-): 0.1879 % / 0.6928 %
||T1||/||T2|| : 10.6088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.907986 |
| 1 1 | 2 2 | 45 | | -0.324281 |
| 1 1 | 4 2 | 47 | | 0.221882 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.019032 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.023181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.018769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7330 %
Double Excitation Contribution (+/-): 0.4171 % / 0.8499 %
||T1||/||T2|| : 8.8277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.651058 |
| 2 2 | 2 1 | 88 | | -0.227481 |
| 3 3 | 1 1 | 110 | | 0.651058 |
| 3 3 | 2 1 | 111 | | -0.227481 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.027440 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.027440 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.033971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198729
Printed all double excitations greater than 0.022512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5056 %
Double Excitation Contribution (+/-): 0.3035 % / 1.1909 %
||T1||/||T2|| : 8.1190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.665018 |
| 2 2 | 2 1 | 88 | | 0.208080 |
| 3 3 | 1 1 | 110 | | 0.665018 |
| 3 3 | 2 1 | 111 | | -0.208080 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.026318 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.026318 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.042691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198500
Printed all double excitations greater than 0.024449
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= 0.466184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255004 6.939002
2 0.466195 12.685801
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.872558609086752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1193 %
Double Excitation Contribution (+/-): 0.1879 % / 0.6928 %
||T1||/||T2|| : 10.6088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.907986 |
| 1 1 | 2 2 | 45 | | -0.324281 |
| 1 1 | 4 2 | 47 | | 0.221882 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.019032 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.023181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.018769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7351 %
Double Excitation Contribution (+/-): 0.4161 % / 0.8488 %
||T1||/||T2|| : 8.8349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.651065 |
| 2 2 | 2 1 | 88 | | -0.227487 |
| 3 3 | 1 1 | 110 | | 0.651065 |
| 3 3 | 2 1 | 111 | | -0.227487 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.027410 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.027410 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.033912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022494
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255179 6.943779
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255179 6.943779
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 -460.083574047590446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1300 %
Double Excitation Contribution (+/-): 0.1852 % / 0.6847 %
||T1||/||T2|| : 10.6745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.908012 |
| 1 1 | 2 2 | 45 | | -0.324318 |
| 1 1 | 4 2 | 47 | | 0.221895 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.018825 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.023002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018655
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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= 0.467824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2108502946 5.7375283772
2 0.4219263477 11.4811999559
3 0.4654243953 12.6648420417
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.127902950967609
@@ 2 2 -459.916826897856538
@@ 2 3 -459.873328850251255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9524 %
Double Excitation Contribution : 9.0476 %
||T1||/||T2|| : 3.1706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.907417 |
| 1 2 | 2 1 | 48 | | -0.229520 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.171938 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.080016 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.063868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.190738
Printed all double excitations greater than 0.060158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3623 %
Double Excitation Contribution : 6.6377 %
||T1||/||T2|| : 3.7504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.216577 |
| 1 2 | 2 1 | 48 | | 0.876950 |
| 1 2 | 3 1 | 49 | | -0.309118 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.053643 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.106157 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.085771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.193248
Printed all double excitations greater than 0.051527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2753 %
Double Excitation Contribution : 5.7247 %
||T1||/||T2|| : 4.0581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.284663 |
| 1 2 | 3 1 | 49 | | 0.915460 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.055085 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.085183 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.062727 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.048675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.194191
Printed all double excitations greater than 0.047853
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= 0.465424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210856 5.737679
2 0.421926 11.481194
3 0.465424 12.664839
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.873328968826286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9525 %
Double Excitation Contribution : 9.0475 %
||T1||/||T2|| : 3.1706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.907420 |
| 1 2 | 2 1 | 48 | | -0.229509 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.171938 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.080016 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.063868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.190738
Printed all double excitations greater than 0.060158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3623 %
Double Excitation Contribution : 6.6377 %
||T1||/||T2|| : 3.7504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.216564 |
| 1 2 | 2 1 | 48 | | 0.876958 |
| 1 2 | 3 1 | 49 | | -0.309102 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.053643 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.106159 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.085771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.193248
Printed all double excitations greater than 0.051528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2753 %
Double Excitation Contribution : 5.7247 %
||T1||/||T2|| : 4.0581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.284633 |
| 1 2 | 3 1 | 49 | | 0.915471 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.055084 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.085184 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.062728 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.048672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.194191
Printed all double excitations greater than 0.047853
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= 0.421926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210980 5.741065
2 0.421976 11.482564
Converged root to diff. -0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.916776761759650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9941 %
Double Excitation Contribution : 9.0059 %
||T1||/||T2|| : 3.1786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.907677 |
| 1 2 | 2 1 | 48 | | -0.229399 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.171306 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.079808 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.063729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.190782
Printed all double excitations greater than 0.060020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3960 %
Double Excitation Contribution : 6.6040 %
||T1||/||T2|| : 3.7606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.216452 |
| 1 2 | 2 1 | 48 | | 0.877178 |
| 1 2 | 3 1 | 49 | | -0.309088 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.053378 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.105645 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.085439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.193283
Printed all double excitations greater than 0.051396
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211543 5.756372
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.211543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211542 5.756341
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.127211614860300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1639 %
Double Excitation Contribution : 8.8361 %
||T1||/||T2|| : 3.2120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.908726 |
| 1 2 | 2 1 | 48 | | -0.228955 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.168694 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.078953 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.063131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.190960
Printed all double excitations greater than 0.059451
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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= 0.459238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1940869292 5.2813740016
2 0.4057598492 11.0412871523
3 0.4571401268 12.4394156286
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.144666316331666
@@ 2 2 -459.932993396415952
@@ 2 3 -459.881613118753990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9223 %
Double Excitation Contribution (+/-): 0.2231 % / 1.8546 %
||T1||/||T2|| : 6.8652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.930565 |
| 1 2 | 2 1 | 48 | | -0.262336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.073957 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.038313 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.030179 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197911
Printed all double excitations greater than 0.028828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2101 %
Double Excitation Contribution (+/-): 0.3993 % / 1.3906 %
||T1||/||T2|| : 7.4073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.222201 |
| 1 2 | 2 1 | 48 | | 0.866639 |
| 1 2 | 3 1 | 49 | | -0.376581 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.026971 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.035213 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.052944 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.026939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198202
Printed all double excitations greater than 0.026757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1800 %
Double Excitation Contribution (+/-): 0.4012 % / 1.4188 %
||T1||/||T2|| : 7.3448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.342073 |
| 1 2 | 3 1 | 49 | | 0.907749 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.039382 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.036859 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.031505 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.028328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198172
Printed all double excitations greater than 0.026981
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= 0.457140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194086 5.281356
2 0.405756 11.041175
3 0.457136 12.439306
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.881617163978490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9223 %
Double Excitation Contribution (+/-): 0.2231 % / 1.8546 %
||T1||/||T2|| : 6.8652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.930568 |
| 1 2 | 2 1 | 48 | | -0.262326 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.073957 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.038313 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.030179 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197911
Printed all double excitations greater than 0.028828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2101 %
Double Excitation Contribution (+/-): 0.3993 % / 1.3906 %
||T1||/||T2|| : 7.4073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.222190 |
| 1 2 | 2 1 | 48 | | 0.866654 |
| 1 2 | 3 1 | 49 | | -0.376549 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.026972 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.035213 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.052945 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.026940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198202
Printed all double excitations greater than 0.026758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1800 %
Double Excitation Contribution (+/-): 0.4012 % / 1.4187 %
||T1||/||T2|| : 7.3448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.342035 |
| 1 2 | 3 1 | 49 | | 0.907766 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.039382 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.036859 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.031506 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.028326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198172
Printed all double excitations greater than 0.026981
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= 0.405756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194199 5.284414
2 0.405797 11.042295
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.932956365471853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9335 %
Double Excitation Contribution (+/-): 0.2218 % / 1.8446 %
||T1||/||T2|| : 6.8842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.930674 |
| 1 2 | 2 1 | 48 | | -0.262190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.073639 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.038207 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.030107 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2216 %
Double Excitation Contribution (+/-): 0.3959 % / 1.3825 %
||T1||/||T2|| : 7.4317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.222062 |
| 1 2 | 2 1 | 48 | | 0.866791 |
| 1 2 | 3 1 | 49 | | -0.376473 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.026819 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.034962 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.052683 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.026813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198214
Printed all double excitations greater than 0.026671
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194629 5.296114
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194629 5.296115
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 -460.144124598198630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9747 %
Double Excitation Contribution (+/-): 0.2178 % / 1.8075 %
||T1||/||T2|| : 6.9552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.931034 |
| 1 2 | 2 1 | 48 | | -0.261749 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.072385 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.037780 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.029815 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.030516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.197964
Printed all double excitations greater than 0.028463
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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= 0.467824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2108502946 5.7375283772
2 0.4219263477 11.4811999559
3 0.4654243953 12.6648420417
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.127902950967552
@@ 3 2 -459.916826897856424
@@ 3 3 -459.873328850251198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9524 %
Double Excitation Contribution : 9.0476 %
||T1||/||T2|| : 3.1706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.907417 |
| 1 3 | 2 1 | 59 | | -0.229520 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.171938 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.080016 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.063868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.190738
Printed all double excitations greater than 0.060158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3623 %
Double Excitation Contribution : 6.6377 %
||T1||/||T2|| : 3.7504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.216577 |
| 1 3 | 2 1 | 59 | | 0.876950 |
| 1 3 | 3 1 | 60 | | -0.309118 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.053643 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.106157 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.085771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.193248
Printed all double excitations greater than 0.051527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2753 %
Double Excitation Contribution : 5.7247 %
||T1||/||T2|| : 4.0581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.284663 |
| 1 3 | 3 1 | 60 | | 0.915460 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.055085 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.048675 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.062727 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.085183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.194191
Printed all double excitations greater than 0.047853
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= 0.465424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210856 5.737679
2 0.421926 11.481194
3 0.465424 12.664839
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.873328968826229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9525 %
Double Excitation Contribution : 9.0475 %
||T1||/||T2|| : 3.1706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.907420 |
| 1 3 | 2 1 | 59 | | -0.229509 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.171938 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.080016 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.063868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.190738
Printed all double excitations greater than 0.060158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3623 %
Double Excitation Contribution : 6.6377 %
||T1||/||T2|| : 3.7504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.216564 |
| 1 3 | 2 1 | 59 | | 0.876958 |
| 1 3 | 3 1 | 60 | | -0.309102 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.053643 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.106159 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.085771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.193248
Printed all double excitations greater than 0.051528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2753 %
Double Excitation Contribution : 5.7247 %
||T1||/||T2|| : 4.0581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.284633 |
| 1 3 | 3 1 | 60 | | 0.915471 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.055084 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.048672 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.062728 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.085184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.194191
Printed all double excitations greater than 0.047853
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= 0.421926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210980 5.741065
2 0.421976 11.482564
Converged root to diff. -0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.916776761759593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9941 %
Double Excitation Contribution : 9.0059 %
||T1||/||T2|| : 3.1786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.907677 |
| 1 3 | 2 1 | 59 | | -0.229399 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.171306 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.079808 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.063729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.190782
Printed all double excitations greater than 0.060020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3960 %
Double Excitation Contribution : 6.6040 %
||T1||/||T2|| : 3.7606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.216452 |
| 1 3 | 2 1 | 59 | | 0.877178 |
| 1 3 | 3 1 | 60 | | -0.309088 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.053378 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.105645 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.085439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.193283
Printed all double excitations greater than 0.051396
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211543 5.756372
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.211543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211542 5.756341
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.127211614860244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1639 %
Double Excitation Contribution : 8.8361 %
||T1||/||T2|| : 3.2120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.908726 |
| 1 3 | 2 1 | 59 | | -0.228955 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.168694 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.078953 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.063131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.190960
Printed all double excitations greater than 0.059451
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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= 0.459238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1940869292 5.2813740016
2 0.4057598492 11.0412871523
3 0.4571401268 12.4394156286
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.144666316331666
@@ 3 2 -459.932993396415895
@@ 3 3 -459.881613118753933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9223 %
Double Excitation Contribution (+/-): 0.2231 % / 1.8546 %
||T1||/||T2|| : 6.8652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.930565 |
| 1 3 | 2 1 | 59 | | -0.262336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031176 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.073957 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.038313 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.030179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197911
Printed all double excitations greater than 0.028828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2101 %
Double Excitation Contribution (+/-): 0.3993 % / 1.3906 %
||T1||/||T2|| : 7.4073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.222201 |
| 1 3 | 2 1 | 59 | | 0.866639 |
| 1 3 | 3 1 | 60 | | -0.376581 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.026971 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.035213 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.052944 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.026939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198202
Printed all double excitations greater than 0.026757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1800 %
Double Excitation Contribution (+/-): 0.4012 % / 1.4188 %
||T1||/||T2|| : 7.3448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.342073 |
| 1 3 | 3 1 | 60 | | 0.907749 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.039382 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.028328 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.031505 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.036859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198172
Printed all double excitations greater than 0.026981
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= 0.457140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194086 5.281356
2 0.405756 11.041175
3 0.457136 12.439306
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.881617163978433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9223 %
Double Excitation Contribution (+/-): 0.2231 % / 1.8546 %
||T1||/||T2|| : 6.8652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.930568 |
| 1 3 | 2 1 | 59 | | -0.262326 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031176 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.073957 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.038313 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.030179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197911
Printed all double excitations greater than 0.028828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2101 %
Double Excitation Contribution (+/-): 0.3993 % / 1.3906 %
||T1||/||T2|| : 7.4073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.222190 |
| 1 3 | 2 1 | 59 | | 0.866654 |
| 1 3 | 3 1 | 60 | | -0.376549 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.026972 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.035213 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.052945 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.026940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198202
Printed all double excitations greater than 0.026758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1800 %
Double Excitation Contribution (+/-): 0.4012 % / 1.4187 %
||T1||/||T2|| : 7.3448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.342035 |
| 1 3 | 3 1 | 60 | | 0.907766 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.039382 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.028326 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.031506 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.036859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198172
Printed all double excitations greater than 0.026981
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= 0.405756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194199 5.284414
2 0.405797 11.042295
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.932956365471796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9335 %
Double Excitation Contribution (+/-): 0.2218 % / 1.8446 %
||T1||/||T2|| : 6.8842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.930674 |
| 1 3 | 2 1 | 59 | | -0.262190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031021 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.073639 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.038207 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.030107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2216 %
Double Excitation Contribution (+/-): 0.3959 % / 1.3825 %
||T1||/||T2|| : 7.4317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.222062 |
| 1 3 | 2 1 | 59 | | 0.866791 |
| 1 3 | 3 1 | 60 | | -0.376473 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.026819 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.034962 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.052683 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.026813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198214
Printed all double excitations greater than 0.026671
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194629 5.296114
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194629 5.296115
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 -460.144124598198573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9747 %
Double Excitation Contribution (+/-): 0.2178 % / 1.8075 %
||T1||/||T2|| : 6.9552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.931034 |
| 1 3 | 2 1 | 59 | | -0.261749 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.030516 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.072385 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.037780 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.029815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.197964
Printed all double excitations greater than 0.028463
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
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= 0.544567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4977421067 13.5442517016
2 0.4999272890 13.6037135387
3 0.5430715398 14.7777283220
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.841011138916770
@@ 4 2 -459.838825956543815
@@ 4 3 -459.795681705803929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2810 %
Double Excitation Contribution : 5.7190 %
||T1||/||T2|| : 4.0603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.666855 |
| 3 2 | 1 1 | 23 | | 0.666855 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053211 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.051144 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062016 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053211 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.051144 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.194197
Printed all double excitations greater than 0.047829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4727 %
Double Excitation Contribution : 5.5273 %
||T1||/||T2|| : 4.1342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.658748 |
| 3 2 | 1 1 | 23 | | 0.658748 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.050081 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.051698 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050081 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.050081 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.051698 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.050081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.194394
Printed all double excitations greater than 0.047021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5739 %
Double Excitation Contribution : 5.4261 %
||T1||/||T2|| : 4.1749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.651296 |
| 3 2 | 2 1 | 24 | | -0.651293 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010510 |
| 3 2 1 1 | 3 2 2 1 | 26 2 | 126 | 0.009984 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010536 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010510 |
| 3 2 1 1 | 2 3 1 2 | 2 26 | 2502 | -0.009984 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010536 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | 0.014894 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.013319 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.035739 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.016051 |
| 4 2 2 1 | 11 2 1 1 | 57 2 | 157 | -0.016323 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | 0.012566 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.035739 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.016323 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | 2459 | 0.017694 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.017694 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.035739 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.016323 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.017694 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | -0.014894 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | -0.012566 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.013319 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.035739 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.016051 |
| 3 1 1 2 | 2 22 1 1 | 2 68 | 6702 | -0.016323 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | 6925 | 0.017694 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.034731 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.010547 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.009686 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.013729 |
| 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.010594 |
| 4 1 2 2 | 1 2 1 1 | 47 48 | 4747 | -0.010651 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.034731 |
| 4 1 2 2 | 11 12 1 1 | 57 58 | 5757 | 0.010651 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.010547 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.009686 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.013729 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.034731 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.010547 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.009686 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.013729 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.010594 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.010594 |
| 4 1 2 2 | 1 22 1 1 | 47 68 | 6747 | 0.010651 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.034731 |
| 1 1 3 2 | 34 12 1 1 | 91 58 | 5791 | 0.010651 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.010547 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.009686 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.013729 |
| 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.010594 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.022748 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.011947 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.017229 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.040287 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.019672 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.011202 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.010033 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.025446 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.010001 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.013739 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.027797 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | -0.014096 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.011491 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.011332 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | 0.010780 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.016402 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.022748 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.011947 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.011009 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.012149 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.012162 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.018288 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.021397 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009423 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | 0.012262 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | 0.011009 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.016402 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.011009 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.017229 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | 13039 | -0.011116 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.022748 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | 0.010693 |
| 2 1 3 1 | 10 2 1 2 | 55 45 | 13047 | -0.011947 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.042117 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.010001 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.018707 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.016402 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.016402 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | 13740 | 0.010056 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.009700 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.012149 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.018288 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009423 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | -0.012263 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | 0.011009 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.009700 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.017229 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.012162 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | 16075 | 0.011116 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.022748 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | -0.010693 |
| 3 2 2 2 | 9 4 1 1 | 31 90 | 16083 | -0.011947 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.025446 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.010001 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.013739 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.016403 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.011332 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | -0.010780 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.016403 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | 16776 | -0.010056 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.017229 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.040287 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.019672 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.011202 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.021398 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.042117 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.010001 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.018707 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.016403 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.010033 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.027797 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | 0.014096 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.011491 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.016402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.194498
Printed all double excitations greater than 0.009318
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= 0.543072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.497743 13.544266
2 0.499928 13.603720
3 0.543072 14.777744
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.795681145998515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2810 %
Double Excitation Contribution : 5.7190 %
||T1||/||T2|| : 4.0603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.666855 |
| 3 2 | 1 1 | 23 | | 0.666855 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053211 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.051144 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062016 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053211 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.051144 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.194197
Printed all double excitations greater than 0.047829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4726 %
Double Excitation Contribution : 5.5274 %
||T1||/||T2|| : 4.1342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.658748 |
| 3 2 | 1 1 | 23 | | 0.658748 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.050081 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.051698 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050081 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.050081 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.051698 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.050081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.194394
Printed all double excitations greater than 0.047021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5739 %
Double Excitation Contribution : 5.4261 %
||T1||/||T2|| : 4.1749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.651296 |
| 3 2 | 2 1 | 24 | | -0.651293 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010510 |
| 3 2 1 1 | 3 2 2 1 | 26 2 | 126 | 0.009984 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010536 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010510 |
| 3 2 1 1 | 2 3 1 2 | 2 26 | 2502 | -0.009984 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010536 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | 0.014894 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.013319 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.035739 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.016051 |
| 4 2 2 1 | 11 2 1 1 | 57 2 | 157 | -0.016323 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | 0.012566 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.035739 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.016323 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | 2459 | 0.017694 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.017694 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.035739 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.016323 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.017694 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | -0.014894 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | -0.012566 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.013319 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.035739 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.016051 |
| 3 1 1 2 | 2 22 1 1 | 2 68 | 6702 | -0.016323 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | 6925 | 0.017694 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.034731 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.010547 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.009686 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.013729 |
| 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.010594 |
| 4 1 2 2 | 1 2 1 1 | 47 48 | 4747 | -0.010651 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.034731 |
| 4 1 2 2 | 11 12 1 1 | 57 58 | 5757 | 0.010651 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.010547 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.009686 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.013729 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.034731 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.010547 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.009686 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.013729 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.010594 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.010594 |
| 4 1 2 2 | 1 22 1 1 | 47 68 | 6747 | 0.010651 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.034731 |
| 1 1 3 2 | 34 12 1 1 | 91 58 | 5791 | 0.010651 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.010547 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.009686 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.013729 |
| 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.010594 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.022748 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.011947 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.017229 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.040287 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.019672 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.011202 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.010033 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.025446 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.010001 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.013739 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.027797 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | -0.014096 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.011491 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.011332 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | 0.010780 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.016402 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.022748 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.011947 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.011009 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.012149 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.012162 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.018288 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.021397 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009423 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | 0.012262 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | 0.011009 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.016402 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.011009 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.017229 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | 13039 | -0.011116 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.022748 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | 0.010693 |
| 2 1 3 1 | 10 2 1 2 | 55 45 | 13047 | -0.011947 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.042117 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.010001 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.018707 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.016402 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.016402 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | 13740 | 0.010056 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.009700 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.012149 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.018288 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009423 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | -0.012263 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | 0.011009 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.009700 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.017229 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.012162 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | 16075 | 0.011116 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.022748 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | -0.010693 |
| 3 2 2 2 | 9 4 1 1 | 31 90 | 16083 | -0.011947 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.025446 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.010001 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.013739 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.016403 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.011332 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | -0.010780 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.016403 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | 16776 | -0.010056 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.017229 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.040287 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.019672 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.011202 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.021398 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.042117 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.010001 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.018707 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.016403 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.010033 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.027797 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | 0.014096 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.011491 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.016402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.194498
Printed all double excitations greater than 0.009318
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= 0.499928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.497792 13.545607
2 0.499968 13.604824
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.838785147789338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3083 %
Double Excitation Contribution : 5.6917 %
||T1||/||T2|| : 4.0706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.666974 |
| 3 2 | 1 1 | 23 | | 0.666974 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053048 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.050878 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.061873 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053048 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.050878 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.061873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.194225
Printed all double excitations greater than 0.047715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4958 %
Double Excitation Contribution : 5.5042 %
||T1||/||T2|| : 4.1434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.658832 |
| 3 2 | 1 1 | 23 | | 0.658832 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.049908 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.051480 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.049908 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.049908 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.051480 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.049908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.194418
Printed all double excitations greater than 0.046922
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.497792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.497793 13.545629
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.840960534424653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3083 %
Double Excitation Contribution : 5.6917 %
||T1||/||T2|| : 4.0706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.666974 |
| 3 2 | 1 1 | 23 | | 0.666974 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053048 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.050878 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.061873 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053048 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.050878 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.061873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.194225
Printed all double excitations greater than 0.047715
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
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= 0.524240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4850145025 13.1979159756
2 0.5013317965 13.6419321313
3 0.5233222398 14.2403225337
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.853738743043209
@@ 4 2 -459.837421449068131
@@ 4 3 -459.815431005737651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4999 %
Double Excitation Contribution (+/-): 0.3049 % / 1.1952 %
||T1||/||T2|| : 8.1031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.665001 |
| 2 3 | 2 1 | 47 | | -0.208065 |
| 3 2 | 1 1 | 23 | | 0.665001 |
| 3 2 | 2 1 | 24 | | -0.208065 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.026416 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.026416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2243 %
Double Excitation Contribution (+/-): 0.3251 % / 1.4506 %
||T1||/||T2|| : 7.4375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.676241 |
| 3 2 | 1 1 | 23 | | -0.676241 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030291 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.198216
Printed all double excitations greater than 0.026651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6005 %
Double Excitation Contribution (+/-): 0.2433 % / 1.1562 %
||T1||/||T2|| : 8.3937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.209448 |
| 2 3 | 2 1 | 47 | | 0.652829 |
| 3 2 | 1 1 | 23 | | 0.209448 |
| 3 2 | 2 1 | 24 | | 0.652829 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005550 |
| 3 2 1 1 | 3 2 2 1 | 26 2 | (-) 126 | 0.004909 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005281 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005550 |
| 3 2 1 1 | 2 3 1 2 | 2 26 | (-) 2502 | -0.004909 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005281 |
| 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | 0.004884 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | 0.005589 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.005019 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.010240 |
| 4 2 2 1 | 11 2 1 1 | 57 2 | (-) 157 | -0.006759 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.013028 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.005196 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | 0.005564 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.009874 |
| 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.004839 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.006182 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.017927 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008298 |
| 1 2 3 1 | 33 3 1 1 | 90 3 | (-) 290 | -0.004880 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.008375 |
| 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.004839 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.006182 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.017927 |
| 3 1 1 2 | 3 1 1 1 | 3 47 | (-) 4603 | 0.004880 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008298 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.008375 |
| 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | -0.004884 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | -0.005589 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.013028 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.009874 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.005019 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.005196 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.010240 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | -0.005564 |
| 3 1 1 2 | 2 22 1 1 | 2 68 | (-) 6702 | -0.006759 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004745 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.020096 |
| 4 1 2 2 | 11 12 1 1 | 57 58 | (-) 5757 | -0.005886 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.005809 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.005257 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.007833 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005359 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.020096 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.005809 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.007202 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.005257 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.007833 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.005402 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005326 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.005402 |
| 4 1 2 2 | 1 22 1 1 | 47 68 | (-) 6747 | -0.005886 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | (-) 4659 | 0.005435 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004745 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | (-) 6990 | 0.005435 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.007594 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.016975 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.019182 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.007782 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.009438 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.005516 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.012875 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006936 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.006317 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.013081 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.006671 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.005343 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.005178 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.006516 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006966 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.009271 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007724 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.010451 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | 0.006099 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.005464 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008374 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.008834 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.005780 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006840 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.011851 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | 0.005380 |
| 2 1 3 1 | 10 2 1 2 | 55 45 | (-) 13047 | -0.005953 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.019761 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.008292 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005864 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | 0.005156 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.005178 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.006516 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.009271 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | 0.006099 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | -0.005464 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.007594 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.005780 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006840 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.011851 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | 0.005380 |
| 3 2 2 2 | 9 4 1 1 | 31 90 | (-) 16083 | 0.005953 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006966 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.012875 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006936 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008374 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | 0.005156 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.008834 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.016975 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.019182 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.007782 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.009438 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.005516 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007724 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.010451 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.019761 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.008292 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005864 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.006317 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.013081 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.006671 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.005343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.004732
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= 0.523322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485013 13.197885
2 0.501331 13.641898
3 0.523322 14.240303
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.815431713704186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4999 %
Double Excitation Contribution (+/-): 0.3049 % / 1.1952 %
||T1||/||T2|| : 8.1031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.665001 |
| 2 3 | 2 1 | 47 | | -0.208067 |
| 3 2 | 1 1 | 23 | | 0.665001 |
| 3 2 | 2 1 | 24 | | -0.208067 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.026416 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.026416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2243 %
Double Excitation Contribution (+/-): 0.3251 % / 1.4506 %
||T1||/||T2|| : 7.4375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.676241 |
| 3 2 | 1 1 | 23 | | -0.676241 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030291 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.198216
Printed all double excitations greater than 0.026651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6005 %
Double Excitation Contribution (+/-): 0.2433 % / 1.1562 %
||T1||/||T2|| : 8.3937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.209448 |
| 2 3 | 2 1 | 47 | | 0.652829 |
| 3 2 | 1 1 | 23 | | 0.209448 |
| 3 2 | 2 1 | 24 | | 0.652829 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005550 |
| 3 2 1 1 | 3 2 2 1 | 26 2 | (-) 126 | 0.004909 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005281 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005550 |
| 3 2 1 1 | 2 3 1 2 | 2 26 | (-) 2502 | -0.004909 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005281 |
| 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | 0.004884 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | 0.005589 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.005019 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.010240 |
| 4 2 2 1 | 11 2 1 1 | 57 2 | (-) 157 | -0.006759 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.013028 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.005196 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | 0.005564 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.009874 |
| 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.004839 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.006182 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.017927 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008298 |
| 1 2 3 1 | 33 3 1 1 | 90 3 | (-) 290 | -0.004880 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.008375 |
| 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.004839 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.006182 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.017927 |
| 3 1 1 2 | 3 1 1 1 | 3 47 | (-) 4603 | 0.004880 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008298 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.008375 |
| 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | -0.004884 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | -0.005589 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.013028 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.009874 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.005019 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.005196 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.010240 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | -0.005564 |
| 3 1 1 2 | 2 22 1 1 | 2 68 | (-) 6702 | -0.006759 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004745 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.020096 |
| 4 1 2 2 | 11 12 1 1 | 57 58 | (-) 5757 | -0.005886 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.005809 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.005257 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.007833 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005359 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.020096 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.005809 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.007202 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.005257 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.007833 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.005402 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005326 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.005402 |
| 4 1 2 2 | 1 22 1 1 | 47 68 | (-) 6747 | -0.005886 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | (-) 4659 | 0.005435 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004745 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | (-) 6990 | 0.005435 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.007594 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.016975 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.019182 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.007782 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.009438 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.005516 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.012875 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006936 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.006317 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.013081 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.006671 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.005343 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.005178 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.006516 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006966 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.009271 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007724 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.010451 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | 0.006099 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.005464 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008374 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.008834 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.005780 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006840 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.011851 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | 0.005380 |
| 2 1 3 1 | 10 2 1 2 | 55 45 | (-) 13047 | -0.005953 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.019761 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.008292 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005864 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | 0.005156 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.005178 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.006516 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.009271 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | 0.006099 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | -0.005464 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.007594 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.005780 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006840 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.011851 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | 0.005380 |
| 3 2 2 2 | 9 4 1 1 | 31 90 | (-) 16083 | 0.005953 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006966 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.012875 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006936 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008374 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | 0.005156 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.008834 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.016975 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.019182 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.007782 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.009438 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.005516 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007724 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.010451 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.019761 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.008292 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005864 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.006317 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.013081 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.006671 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.005343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.004732
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= 0.501331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485031 13.198359
2 0.501354 13.642543
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.837398998421236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5029 %
Double Excitation Contribution (+/-): 0.3041 % / 1.1930 %
||T1||/||T2|| : 8.1114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.665010 |
| 2 3 | 2 1 | 47 | | -0.208080 |
| 3 2 | 1 1 | 23 | | 0.665010 |
| 3 2 | 2 1 | 24 | | -0.208080 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.026373 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.026373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198497
Printed all double excitations greater than 0.024471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2283 %
Double Excitation Contribution (+/-): 0.3242 % / 1.4474 %
||T1||/||T2|| : 7.4461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.676253 |
| 3 2 | 1 1 | 23 | | -0.676253 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030250 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.198220
Printed all double excitations greater than 0.026621
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.485031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485047 13.198792
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.853706552575147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5057 %
Double Excitation Contribution (+/-): 0.3035 % / 1.1909 %
||T1||/||T2|| : 8.1191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.665019 |
| 2 3 | 2 1 | 47 | | -0.208085 |
| 3 2 | 1 1 | 23 | | 0.665019 |
| 3 2 | 2 1 | 24 | | -0.208085 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.026325 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.026325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198500
Printed all double excitations greater than 0.024448
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0810643664
Total MP2 energy: -460.3085125021
Total CC2 energy: -460.3094524553
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3881847 | 10.56304 | 85196.700 | 96.93 |
| ^1A1 | 2 | 0.5028842 | 13.68417 | 110370.314 | 97.08 |
| ^1A1 | 3 | 0.5381532 | 14.64389 | 118110.967 | 96.38 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2559947 | 6.96597 | 56184.353 | 99.46 |
| ^3A1 | 2 | 0.4689678 | 12.76126 | 102926.525 | 99.19 |
| ^3A1 | 3 | 0.4888523 | 13.30235 | 107290.669 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2218268 | 6.03621 | 48685.356 | 95.84 |
| ^1B1 | 2 | 0.4263019 | 11.60027 | 93562.455 | 95.94 |
| ^1B1 | 3 | 0.4686687 | 12.75312 | 102860.896 | 96.32 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2010138 | 5.46986 | 44117.421 | 98.94 |
| ^3B1 | 2 | 0.4091050 | 11.13231 | 89788.167 | 98.84 |
| ^3B1 | 3 | 0.4595661 | 12.50543 | 100863.110 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2218268 | 6.03621 | 48685.356 | 95.84 |
| ^1B2 | 2 | 0.4263019 | 11.60027 | 93562.455 | 95.94 |
| ^1B2 | 3 | 0.4686687 | 12.75312 | 102860.896 | 96.32 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2010138 | 5.46986 | 44117.421 | 98.94 |
| ^3B2 | 2 | 0.4091050 | 11.13231 | 89788.167 | 98.84 |
| ^3B2 | 3 | 0.4595661 | 12.50543 | 100863.110 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5028841 | 13.68417 | 110370.292 | 96.58 |
| ^1A2 | 2 | 0.5052961 | 13.74981 | 110899.669 | 96.73 |
| ^1A2 | 3 | 0.5496388 | 14.95643 | 120631.771 | 96.92 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4888517 | 13.30233 | 107290.544 | 99.04 |
| ^3A2 | 2 | 0.5067071 | 13.78820 | 111209.358 | 98.90 |
| ^3A2 | 3 | 0.5278048 | 14.36230 | 115839.768 | 99.15 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9212677220
2 ^1A1 -459.8065682989
3 ^1A1 -459.7712992884
1 ^3A1 -460.0534577063
2 ^3A1 -459.8404846947
3 ^3A1 -459.8206001920
1 ^1B1 -460.0876256505
2 ^1B1 -459.8831505403
3 ^1B1 -459.8407837260
1 ^3B1 -460.1084386919
2 ^3B1 -459.9003474591
3 ^3B1 -459.8498863064
1 ^1B2 -460.0876256505
2 ^1B2 -459.8831505403
3 ^1B2 -459.8407837260
1 ^3B2 -460.1084386919
2 ^3B2 -459.9003474591
3 ^3B2 -459.8498863064
1 ^1A2 -459.8065683971
2 ^1A2 -459.8041563781
3 ^1A2 -459.7598136592
1 ^3A2 -459.8206007618
2 ^3A2 -459.8027453314
3 ^3A2 -459.7816476301
Total SCF energy: -460.0810643664
Total RSTAR energy: -460.3094524553
Total CCSD energy: -460.3280378827
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3856292 | 10.49350 | 84635.823 | 95.12 |
| ^1A1 | 2 | 0.4996229 | 13.59543 | 109654.553 | 95.97 |
| ^1A1 | 3 | 0.5359077 | 14.58279 | 117618.150 | 94.88 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2542998 | 6.91985 | 55812.354 | 99.25 |
| ^3A1 | 2 | 0.4669376 | 12.70602 | 102480.957 | 98.98 |
| ^3A1 | 3 | 0.4863581 | 13.23448 | 106743.275 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2161142 | 5.88077 | 47431.592 | 92.85 |
| ^1B1 | 2 | 0.4246656 | 11.55574 | 93203.316 | 94.77 |
| ^1B1 | 3 | 0.4678237 | 12.73013 | 102675.429 | 95.48 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1976402 | 5.37806 | 43377.003 | 98.36 |
| ^3B1 | 2 | 0.4075535 | 11.09009 | 89447.642 | 98.63 |
| ^3B1 | 3 | 0.4592383 | 12.49651 | 100791.155 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2161142 | 5.88077 | 47431.592 | 92.85 |
| ^1B2 | 2 | 0.4246656 | 11.55574 | 93203.316 | 94.77 |
| ^1B2 | 3 | 0.4678237 | 12.73013 | 102675.429 | 95.48 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1976402 | 5.37806 | 43377.003 | 98.36 |
| ^3B2 | 2 | 0.4075535 | 11.09009 | 89447.642 | 98.63 |
| ^3B2 | 3 | 0.4592383 | 12.49651 | 100791.155 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4996227 | 13.59543 | 109654.509 | 95.39 |
| ^1A2 | 2 | 0.5018109 | 13.65497 | 110134.751 | 95.56 |
| ^1A2 | 3 | 0.5445674 | 14.81843 | 119518.739 | 95.54 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4863586 | 13.23449 | 106743.364 | 98.81 |
| ^3A2 | 2 | 0.5029101 | 13.68488 | 110375.999 | 98.62 |
| ^3A2 | 3 | 0.5242395 | 14.26528 | 115057.270 | 98.87 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9424086951
2 ^1A1 -459.8284149744
3 ^1A1 -459.7921301539
1 ^3A1 -460.0737380850
2 ^3A1 -459.8611002814
3 ^3A1 -459.8416797331
1 ^1B1 -460.1119236451
2 ^1B1 -459.9033723247
3 ^1B1 -459.8602142023
1 ^3B1 -460.1303977137
2 ^3B1 -459.9204844322
3 ^3B1 -459.8687995873
1 ^1B2 -460.1119236451
2 ^1B2 -459.9033723247
3 ^1B2 -459.8602142023
1 ^3B2 -460.1303977137
2 ^3B2 -459.9204844322
3 ^3B2 -459.8687995873
1 ^1A2 -459.8284151746
2 ^1A2 -459.8262270284
3 ^1A2 -459.7834704337
1 ^3A2 -459.8416793237
2 ^3A2 -459.8251278247
3 ^3A2 -459.8037983826
Total SCF energy: -460.0810643664
Total RSTAR energy: -460.3280378827
Total CC3 energy: -460.3387532456
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3824746 | 10.40766 | 83943.472 | 94.20 |
| ^1A1 | 2 | 0.4977951 | 13.54569 | 109253.387 | 95.03 |
| ^1A1 | 3 | 0.5333000 | 14.51183 | 117045.820 | 93.51 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2551792 | 6.94378 | 56005.360 | 99.13 |
| ^3A1 | 2 | 0.4661946 | 12.68580 | 102317.895 | 98.74 |
| ^3A1 | 3 | 0.4850424 | 13.19867 | 106454.500 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2115416 | 5.75634 | 46428.021 | 91.16 |
| ^1B1 | 2 | 0.4219765 | 11.48256 | 92613.132 | 93.40 |
| ^1B1 | 3 | 0.4654243 | 12.66484 | 102148.821 | 94.28 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1946286 | 5.29611 | 42716.050 | 97.97 |
| ^3B1 | 2 | 0.4057969 | 11.04229 | 89062.120 | 98.22 |
| ^3B1 | 3 | 0.4571361 | 12.43931 | 100329.772 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2115416 | 5.75634 | 46428.021 | 91.16 |
| ^1B2 | 2 | 0.4219765 | 11.48256 | 92613.132 | 93.40 |
| ^1B2 | 3 | 0.4654243 | 12.66484 | 102148.821 | 94.28 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1946286 | 5.29611 | 42716.050 | 97.97 |
| ^3B2 | 2 | 0.4057969 | 11.04229 | 89062.120 | 98.22 |
| ^3B2 | 3 | 0.4571361 | 12.43931 | 100329.772 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4977927 | 13.54563 | 109252.871 | 94.31 |
| ^1A2 | 2 | 0.4999681 | 13.60482 | 109730.313 | 94.50 |
| ^1A2 | 3 | 0.5430721 | 14.77774 | 119190.548 | 94.57 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4850467 | 13.19879 | 106455.443 | 98.51 |
| ^3A2 | 2 | 0.5013542 | 13.64254 | 110034.538 | 98.23 |
| ^3A2 | 3 | 0.5233215 | 14.24030 | 114855.799 | 98.60 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9562786400
2 ^1A1 -459.8409581818
3 ^1A1 -459.8054532425
1 ^3A1 -460.0835740476
2 ^3A1 -459.8725586091
3 ^3A1 -459.8537108508
1 ^1B1 -460.1272116149
2 ^1B1 -459.9167767618
3 ^1B1 -459.8733289688
1 ^3B1 -460.1441245982
2 ^3B1 -459.9329563655
3 ^3B1 -459.8816171640
1 ^1B2 -460.1272116149
2 ^1B2 -459.9167767618
3 ^1B2 -459.8733289688
1 ^3B2 -460.1441245982
2 ^3B2 -459.9329563655
3 ^3B2 -459.8816171640
1 ^1A2 -459.8409605344
2 ^1A2 -459.8387851478
3 ^1A2 -459.7956811460
1 ^3A2 -459.8537065526
2 ^3A2 -459.8373989984
3 ^3A2 -459.8154317137
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 12248.647 3083.762
Date and time (Linux) : Wed Jan 22 19:35:47 2020
Host name : nazare095.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 24 minutes 14 seconds
Total wall time used in DALTON: 51 minutes 25 seconds
Date and time (Linux) : Wed Jan 22 19:35:47 2020
Host name : nazare095.cluster
Reference in New Issue Copy Permalink