************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 19:05:34 2020 Host name : nazare074.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.400 ******************************************************************* *********** 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 0.03921860 Isotope 1 1 : 0.00000000 0.00000000 -1.36078140 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 -1.3607813984 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0392186016 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.537655 0.000000 1.000000 0.000000 IC 0.537655 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 939968.73 MHz ( 31.353982 cm-1) @ Nuclear repulsion energy : 12.142857142857 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 -0.69406517 -1.76413759 -5.88452958 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 1.88 seconds Total CPU time used in HERMIT: 2.19 seconds Total wall time used in HERMIT: 0.56 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 -104.885108 -10.716483 -8.076622 -2.637295 -0.647419 -0.246759 -0.222224 -0.033630 -0.010608 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 19:05:35 2020 Host name : nazare074.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.80 seconds WALL time used in FORMSUP is 0.22 seconds @ 1 -459.225212389 2.71D+00 -4.59D+02 5 2 2 0 Virial theorem: -V/T = 1.999579 @ MULPOP H 0.43; Cl -0.43; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.533871948 6.59D-01 -3.09D-01 5 2 2 0 Virial theorem: -V/T = 1.992455 @ MULPOP H 0.01; Cl -0.01; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.551665266 1.44D-01 -1.78D-02 5 2 2 0 Virial theorem: -V/T = 1.994540 @ MULPOP H 0.01; Cl -0.01; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -459.553463458 3.38D-02 -1.80D-03 5 2 2 0 Virial theorem: -V/T = 1.994188 @ MULPOP H 0.02; Cl -0.02; ----------------------------------------------------------------------------- @ 5 -459.553595252 5.21D-03 -1.32D-04 5 2 2 0 Virial theorem: -V/T = 1.994210 @ MULPOP H 0.02; Cl -0.02; ----------------------------------------------------------------------------- @ 6 -459.553599411 1.25D-03 -4.16D-06 5 2 2 0 Virial theorem: -V/T = 1.994209 @ MULPOP H 0.02; Cl -0.02; ----------------------------------------------------------------------------- @ 7 -459.553599666 2.43D-04 -2.55D-07 5 2 2 0 Virial theorem: -V/T = 1.994210 @ MULPOP H 0.02; Cl -0.02; ----------------------------------------------------------------------------- @ 8 -459.553599676 4.28D-05 -9.36D-09 5 2 2 0 Virial theorem: -V/T = 1.994209 @ MULPOP H 0.02; Cl -0.02; ----------------------------------------------------------------------------- @ 9 -459.553599676 6.55D-06 -1.70D-10 5 2 2 0 Virial theorem: -V/T = 1.994209 @ MULPOP H 0.02; Cl -0.02; ----------------------------------------------------------------------------- @ 10 -459.553599676 6.34D-07 -2.50D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -459.553599675883 6.34D-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 -104.80195463 -10.57023307 -8.04865594 -1.28756833 -0.71350003 0.12046745 0.23049341 0.31104378 0.50840113 0.51784620 0.73510239 0.93278948 0.97074338 1.24769023 1.45955683 1.51893930 1.70881477 1.78146561 2.14803311 2.32695924 2.55912093 2.64785991 3.12374141 3.64132409 3.92704589 2 B1 -8.02570284 -0.49281776 0.29001518 0.46604882 0.89290876 1.09919239 1.34727519 1.54682023 1.82470114 2.29128757 2.41009785 3.59773332 3.85072010 3.90536803 4.27813575 4.46148404 5.26692519 5.52721965 6.71530140 7.26710311 8.15100518 9.09347312 3 B2 -8.02570284 -0.49281776 0.29001518 0.46604882 0.89290876 1.09919239 1.34727519 1.54682023 1.82470114 2.29128757 2.41009785 3.59773332 3.85072010 3.90536803 4.27813575 4.46148404 5.26692519 5.52721965 6.71530140 7.26710311 8.15100518 9.09347312 4 A2 0.50840113 1.45955683 1.51893930 2.64785991 3.92704589 3.99652360 4.21337259 4.59770269 7.80718183 8.67484214 9.10508232 E(LUMO) : 0.12046745 au (symmetry 1) - E(HOMO) : -0.49281776 au (symmetry 3) ------------------------------------------ gap : 0.61328521 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.358 0.362 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.553599675883 @ Nuclear repulsion: 12.142857142857 @ Electronic energy: -471.696456818740 @ Final gradient norm: 0.000000633604 Date and time (Linux) : Wed Jan 22 19:05:35 2020 Host name : nazare074.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 -0.0001 0.0304 0.0635 -1.1203 -0.8725 -0.0677 -0.2536 2 H :s -0.0009 -0.0036 0.0025 0.0699 0.0501 -0.4432 -1.7239 3 H :s -0.0000 -0.0237 -0.0364 0.4916 0.4124 0.0694 -13.7364 4 H :s 0.0000 -0.0097 -0.0179 0.3299 0.2670 4.7800 -0.9608 5 H :pz 0.0002 0.0025 0.0027 -0.0097 0.0020 0.0924 -0.0399 6 H :pz -0.0012 0.0011 0.0162 -0.0702 -0.0727 -0.5908 -0.5267 7 H :pz -0.0000 -0.0018 0.0012 -0.0097 0.0369 0.4306 -3.1358 11 H :dxx -0.0001 -0.0002 0.0003 0.0008 0.0049 0.0428 -0.0139 12 H :dyy -0.0001 -0.0002 0.0003 0.0008 0.0049 0.0428 -0.0139 13 H :dzz -0.0001 0.0002 0.0032 -0.0118 -0.0032 0.0569 -0.1388 14 H :fxxz 0.0001 0.0001 -0.0008 0.0025 0.0044 0.0383 -0.0028 15 H :fyyz 0.0001 0.0001 -0.0008 0.0025 0.0044 0.0383 -0.0028 16 H :fzzz 0.0001 0.0002 -0.0002 0.0018 0.0046 0.0454 0.0002 17 Cl :s -1.0001 0.0003 0.0000 0.0003 0.0002 -0.0023 -0.0011 18 Cl :s -0.0013 1.0096 -0.0088 0.0156 0.0066 -0.0483 -0.0146 19 Cl :s -0.0031 0.0331 0.0111 -0.8663 0.4198 -0.3557 0.0992 20 Cl :s -0.0004 -0.0131 -0.0153 0.0460 0.0697 1.5895 -0.6296 21 Cl :s 0.0026 0.0229 -0.0001 0.0740 -0.1183 0.6415 11.8920 22 Cl :s 0.0007 -0.0036 -0.0057 0.1087 0.1707 -9.7866 0.0482 23 Cl :pz 0.0028 0.0005 -0.9781 -0.0230 -0.0170 -0.1348 0.1362 24 Cl :pz 0.0092 0.0326 0.0651 0.3630 0.8718 -0.3911 0.7092 25 Cl :pz -0.0058 -0.0159 -0.0213 -0.0428 -0.0092 0.7452 -1.8359 26 Cl :pz -0.0051 -0.0279 -0.0521 -0.1491 -0.1145 -2.0685 -2.6914 27 Cl :pz -0.0021 -0.0078 -0.0137 -0.0753 -0.1020 1.7366 -2.9315 28 Cl :dxx 0.0004 -0.0051 -0.0023 0.0192 0.0264 0.0328 0.0363 29 Cl :dyy 0.0004 -0.0051 -0.0023 0.0192 0.0264 0.0328 0.0363 30 Cl :dzz 0.0004 -0.0011 0.0022 -0.0450 -0.0559 -0.0015 -0.0620 31 Cl :dxx -0.0002 0.0015 0.0040 -0.0277 -0.0243 0.1894 -0.2471 32 Cl :dyy -0.0002 0.0015 0.0040 -0.0277 -0.0243 0.1894 -0.2471 33 Cl :dzz 0.0001 -0.0130 -0.0177 0.0878 0.1076 0.4939 0.5099 34 Cl :dxx 0.0000 -0.0019 0.0002 -0.0004 0.0060 1.0134 0.6852 35 Cl :dyy 0.0000 -0.0019 0.0002 -0.0004 0.0060 1.0134 0.6852 36 Cl :dzz 0.0001 -0.0005 0.0015 -0.0154 -0.0409 0.8988 2.0200 37 Cl :fxxz 0.0002 0.0010 0.0018 -0.0030 -0.0041 0.0134 -0.0063 38 Cl :fyyz 0.0002 0.0010 0.0018 -0.0030 -0.0041 0.0134 -0.0063 39 Cl :fzzz 0.0002 0.0012 0.0022 0.0017 0.0008 -0.0191 -0.0557 40 Cl :fxxz 0.0001 0.0010 0.0023 0.0041 0.0046 0.2731 -0.2944 41 Cl :fyyz 0.0001 0.0010 0.0023 0.0041 0.0046 0.2731 -0.2944 42 Cl :fzzz 0.0000 0.0009 0.0024 0.0080 0.0117 0.2485 -0.4681 44 Cl :g500 0.0001 -0.0016 -0.0010 0.0072 0.0097 0.0193 0.0166 45 Cl :g500 0.0000 -0.0002 0.0009 -0.0055 -0.0063 0.0002 -0.0325 47 Cl :g500 0.0000 -0.0002 0.0009 -0.0055 -0.0063 0.0002 -0.0325 48 Cl :g500 0.0000 0.0006 0.0013 -0.0104 -0.0124 -0.0004 -0.0219 Orbital 8 9 10 11 12 13 14 1 H :s 0.1908 -0.0000 0.0862 -0.8571 0.9713 1.3119 -0.9232 2 H :s -2.7924 -0.0000 -0.2222 6.8192 11.5115 4.9769 -6.7572 3 H :s -8.2817 -0.0000 -10.4565 38.7334 45.0673 1.4557 -48.4443 4 H :s 4.3428 -0.0000 -6.2803 0.3995 -2.7150 -1.0187 -4.8729 5 H :pz 0.1151 -0.0000 -0.2341 -0.5311 -0.5990 -0.7033 0.1780 6 H :pz -1.4890 0.0000 1.0704 3.6183 6.1101 3.0766 -2.1405 7 H :pz -2.5531 -0.0000 -3.3750 5.8525 11.5946 -2.5880 -14.3412 8 H :dxx -0.0013 -0.0030 -0.0016 -0.0166 -0.0004 0.0154 -0.0049 9 H :dyy -0.0013 0.0030 -0.0016 -0.0166 -0.0004 0.0154 -0.0049 10 H :dzz -0.0368 0.0000 -0.0072 0.0058 0.1002 0.0276 -0.0399 11 H :dxx -0.1758 0.0178 -0.1566 0.2799 0.7620 0.7492 -0.7527 12 H :dyy -0.1758 -0.0178 -0.1566 0.2799 0.7620 0.7492 -0.7527 13 H :dzz -0.4529 0.0000 -0.1843 0.1663 1.6341 0.4205 -1.3111 14 H :fxxz 0.0467 0.0011 -0.0823 -0.2088 -0.2321 -0.2314 0.0607 15 H :fyyz 0.0467 -0.0011 -0.0823 -0.2088 -0.2321 -0.2314 0.0607 16 H :fzzz 0.0351 -0.0000 -0.0961 -0.2454 -0.2164 -0.2482 0.0377 17 Cl :s -0.0116 0.0000 0.0089 -0.0069 0.0182 -0.0001 0.0264 18 Cl :s -0.2029 0.0000 0.1482 -0.1297 0.3475 -0.0129 0.5288 19 Cl :s -0.3810 0.0000 0.0824 -0.4308 1.3806 -0.1181 1.9451 20 Cl :s 4.8667 -0.0000 -6.8882 5.8082 -7.6641 0.1475 -18.1217 21 Cl :s 9.8596 0.0000 10.2110 -35.2936 -39.6243 -3.9087 62.1661 22 Cl :s -21.2444 0.0000 22.9915 -4.8355 21.8612 1.0816 26.3187 23 Cl :pz -0.0721 -0.0000 0.2868 0.3355 0.3046 0.5746 0.0450 24 Cl :pz -0.0478 -0.0000 1.2782 1.4738 1.4270 1.6885 -0.1058 25 Cl :pz -0.8126 0.0000 -1.9171 -1.2440 2.3898 -6.2642 -2.7656 26 Cl :pz -5.5236 -0.0000 0.2393 24.7814 28.6819 23.5743 -21.9370 27 Cl :pz 1.6311 -0.0000 -4.0162 2.0412 -0.2166 -1.6896 -3.8306 28 Cl :dxx 0.0677 -0.0707 -0.1613 0.1430 -0.2031 0.0064 -0.2332 29 Cl :dyy 0.0677 0.0707 -0.1613 0.1430 -0.2031 0.0064 -0.2332 30 Cl :dzz 0.2330 -0.0000 0.0425 -0.0516 -0.1473 -0.0568 -0.3480 31 Cl :dxx 0.5128 -0.0498 -0.8903 0.9484 -0.3377 -0.0037 -2.8978 32 Cl :dyy 0.5128 0.0498 -0.8903 0.9484 -0.3377 -0.0037 -2.8978 33 Cl :dzz 1.1073 0.0000 -1.4218 -0.6285 -3.4160 -0.2460 -1.8153 34 Cl :dxx 3.0677 -0.4888 -2.7330 -0.1181 -5.4153 0.4023 -3.2627 35 Cl :dyy 3.0677 0.4888 -2.7330 -0.1181 -5.4153 0.4023 -3.2627 36 Cl :dzz 4.1394 0.0000 -0.9846 -5.2987 -10.6870 -2.3232 2.3678 37 Cl :fxxz 0.0312 0.0015 -0.0256 -0.0586 -0.0829 -0.0614 -0.0054 38 Cl :fyyz 0.0312 -0.0015 -0.0256 -0.0586 -0.0829 -0.0614 -0.0054 39 Cl :fzzz -0.0348 -0.0000 0.0194 0.1363 0.1493 -0.0553 -0.0327 40 Cl :fxxz 0.2056 0.0181 -0.5631 -1.1920 -0.9705 -2.4911 -0.0521 41 Cl :fyyz 0.2056 -0.0181 -0.5631 -1.1920 -0.9705 -2.4911 -0.0521 42 Cl :fzzz 0.0518 0.0000 -0.6703 -0.3826 -0.1880 -1.9398 -0.5647 43 Cl :g500 0.0239 0.0076 -0.0436 0.0401 -0.0526 0.0128 -0.0830 44 Cl :g500 0.0479 0.0000 -0.0872 0.0802 -0.1052 0.0256 -0.1659 45 Cl :g500 0.0530 0.0026 -0.0320 0.1040 -0.0128 -0.0256 -0.1741 46 Cl :g500 0.0239 -0.0076 -0.0436 0.0401 -0.0526 0.0128 -0.0830 47 Cl :g500 0.0530 -0.0026 -0.0320 0.1040 -0.0128 -0.0256 -0.1741 48 Cl :g500 0.0425 -0.0000 0.0079 -0.0277 -0.0208 -0.0687 -0.0802 Orbital 15 11 H :dxx 0.0842 12 H :dyy -0.0842 28 Cl :dxx 0.4533 29 Cl :dyy -0.4533 31 Cl :dxx -0.8082 32 Cl :dyy 0.8082 34 Cl :dxx -0.5249 35 Cl :dyy 0.5249 40 Cl :fxxz 0.0499 41 Cl :fyyz -0.0499 43 Cl :g500 0.1479 45 Cl :g500 0.1345 46 Cl :g500 -0.1479 47 Cl :g500 -0.1345 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0007 -0.0163 0.2193 -0.3105 0.1560 0.6712 0.7454 2 H :px 0.0004 0.0091 -0.9849 0.8604 0.5811 -3.4559 -2.3630 3 H :px 0.0001 -0.0249 -0.0563 -0.9233 6.1404 -1.9366 0.7325 4 H :dxz -0.0006 -0.0033 0.0032 -0.0131 0.0555 -0.0139 0.0214 5 H :dxz 0.0000 -0.0019 -0.1690 -0.1736 1.1187 -0.8333 0.4160 6 H :fxxx 0.0000 -0.0025 0.0769 -0.1143 0.0560 0.2430 0.2944 7 H :fxyy 0.0000 -0.0025 0.0769 -0.1143 0.0560 0.2430 0.2944 8 H :fxzz -0.0003 -0.0032 0.0772 -0.1262 0.1480 0.2199 0.3263 9 Cl :px -0.9844 0.0067 0.9895 0.1963 -0.0638 2.5820 -0.3013 10 Cl :px 0.0517 -0.9635 3.8778 0.7491 -0.3770 8.1618 -0.9445 11 Cl :px -0.0300 -0.0136 -4.6865 -0.7803 -0.4995 -13.5411 1.6418 12 Cl :px -0.0322 0.0282 8.8590 1.9547 -4.6589 28.1267 -4.2281 13 Cl :px -0.0111 -0.0137 -3.1076 -0.2594 -0.4867 -4.1711 0.4234 14 Cl :dxz 0.0051 0.0195 -0.0451 0.1809 0.0538 -0.0211 0.7500 15 Cl :dxz -0.0151 -0.0280 -0.0771 -0.2903 1.4786 -0.8198 -0.6512 16 Cl :dxz 0.0003 0.0096 -0.0756 0.5614 3.1608 -1.1316 -0.9175 17 Cl :fxxx 0.0016 0.0003 -0.0265 -0.0079 0.0195 -0.0941 0.0350 18 Cl :fxyy 0.0016 0.0003 -0.0265 -0.0079 0.0195 -0.0941 0.0350 19 Cl :fxzz 0.0013 -0.0015 0.0061 0.0319 -0.1542 0.0365 -0.0937 20 Cl :fxxx 0.0010 -0.0021 -1.1352 -0.2088 0.1866 -3.5631 0.5464 21 Cl :fxyy 0.0010 -0.0021 -1.1352 -0.2088 0.1866 -3.5631 0.5464 22 Cl :fxzz 0.0009 -0.0066 -1.0420 -0.1629 -0.4659 -3.0694 0.4667 23 Cl :g500 0.0015 0.0040 -0.0143 0.0195 -0.0741 0.0059 0.1997 24 Cl :g500 0.0015 0.0040 -0.0143 0.0195 -0.0741 0.0059 0.1997 25 Cl :g500 0.0016 0.0041 -0.0313 0.0056 0.0188 -0.0719 0.2358 Orbital 8 9 10 11 12 1 H :px -0.0000 0.8755 -0.3481 -1.7398 -0.5385 2 H :px -0.0000 -5.3402 0.9860 5.5425 6.7182 3 H :px -0.0000 -5.7109 -0.3641 -2.8700 4.0039 4 H :dxz -0.0000 -0.0752 -0.0499 -0.0685 0.1583 5 H :dxz -0.0000 -1.6172 -0.4712 -1.9268 3.1299 6 H :fxxx -0.0023 0.2969 -0.1155 -0.6199 -0.1497 7 H :fxyy 0.0070 0.2969 -0.1155 -0.6199 -0.1497 8 H :fxzz -0.0000 0.2252 -0.1966 -0.8156 0.0215 9 Cl :px -0.0000 -0.6692 -0.8804 0.5813 1.2801 10 Cl :px -0.0000 -2.3177 -4.2071 2.2317 4.0970 11 Cl :px 0.0000 2.3695 11.1757 -3.4271 -6.9806 12 Cl :px 0.0000 6.4699 -29.4960 12.5170 -0.7795 13 Cl :px 0.0000 0.8577 2.6019 -0.8721 -1.3496 14 Cl :dxz 0.0000 0.0619 0.1003 0.5949 0.0867 15 Cl :dxz -0.0000 -2.0664 -0.8080 -3.1081 3.1304 16 Cl :dxz -0.0000 -3.2164 0.0329 -0.6176 1.4294 17 Cl :fxxx -0.0211 -0.0392 0.1584 -0.1210 -0.0169 18 Cl :fxyy 0.0634 -0.0392 0.1584 -0.1210 -0.0169 19 Cl :fxzz 0.0000 0.2069 0.2679 0.2787 -0.2508 20 Cl :fxxx 0.2170 -0.4540 4.0426 -1.4856 -0.3101 21 Cl :fxyy -0.6510 -0.4540 4.0426 -1.4856 -0.3101 22 Cl :fxzz 0.0000 1.6723 3.8953 -1.8784 -1.9212 23 Cl :g500 -0.0024 0.0779 0.0701 0.3022 0.0841 24 Cl :g500 0.0072 0.0779 0.0701 0.3022 0.0841 25 Cl :g500 0.0000 -0.1056 0.0561 0.2330 0.3036 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0007 -0.0163 0.2193 -0.3105 0.1560 0.6712 0.7454 2 H :py 0.0004 0.0091 -0.9849 0.8604 0.5811 -3.4559 -2.3630 3 H :py 0.0001 -0.0249 -0.0563 -0.9233 6.1404 -1.9366 0.7325 4 H :dyz -0.0006 -0.0033 0.0032 -0.0131 0.0555 -0.0139 0.0214 5 H :dyz 0.0000 -0.0019 -0.1690 -0.1736 1.1187 -0.8333 0.4160 6 H :fxxy 0.0000 -0.0025 0.0769 -0.1143 0.0560 0.2430 0.2944 7 H :fyyy 0.0000 -0.0025 0.0769 -0.1143 0.0560 0.2430 0.2944 8 H :fyzz -0.0003 -0.0032 0.0772 -0.1262 0.1480 0.2199 0.3263 9 Cl :py -0.9844 0.0067 0.9895 0.1963 -0.0638 2.5820 -0.3013 10 Cl :py 0.0517 -0.9635 3.8778 0.7491 -0.3770 8.1618 -0.9445 11 Cl :py -0.0300 -0.0136 -4.6865 -0.7803 -0.4995 -13.5411 1.6418 12 Cl :py -0.0322 0.0282 8.8590 1.9547 -4.6589 28.1267 -4.2281 13 Cl :py -0.0111 -0.0137 -3.1076 -0.2594 -0.4867 -4.1711 0.4234 14 Cl :dyz 0.0051 0.0195 -0.0451 0.1809 0.0538 -0.0211 0.7500 15 Cl :dyz -0.0151 -0.0280 -0.0771 -0.2903 1.4786 -0.8198 -0.6512 16 Cl :dyz 0.0003 0.0096 -0.0756 0.5614 3.1608 -1.1316 -0.9175 17 Cl :fxxy 0.0016 0.0003 -0.0265 -0.0079 0.0195 -0.0941 0.0350 18 Cl :fyyy 0.0016 0.0003 -0.0265 -0.0079 0.0195 -0.0941 0.0350 19 Cl :fyzz 0.0013 -0.0015 0.0061 0.0319 -0.1542 0.0365 -0.0937 20 Cl :fxxy 0.0010 -0.0021 -1.1352 -0.2088 0.1866 -3.5631 0.5464 21 Cl :fyyy 0.0010 -0.0021 -1.1352 -0.2088 0.1866 -3.5631 0.5464 22 Cl :fyzz 0.0009 -0.0066 -1.0420 -0.1629 -0.4659 -3.0694 0.4667 23 Cl :g500 0.0015 0.0040 -0.0143 0.0195 -0.0741 0.0059 0.1997 24 Cl :g500 0.0015 0.0040 -0.0143 0.0195 -0.0741 0.0059 0.1997 25 Cl :g500 0.0016 0.0041 -0.0313 0.0056 0.0188 -0.0719 0.2358 Orbital 8 9 10 11 12 1 H :py 0.0000 0.8755 -0.3481 -1.7398 -0.5385 2 H :py -0.0000 -5.3402 0.9860 5.5425 6.7182 3 H :py -0.0000 -5.7109 -0.3641 -2.8700 4.0039 4 H :dyz -0.0000 -0.0752 -0.0499 -0.0685 0.1583 5 H :dyz -0.0000 -1.6172 -0.4712 -1.9268 3.1299 6 H :fxxy 0.0070 0.2969 -0.1155 -0.6199 -0.1497 7 H :fyyy -0.0023 0.2969 -0.1155 -0.6199 -0.1497 8 H :fyzz 0.0000 0.2252 -0.1966 -0.8156 0.0215 9 Cl :py -0.0000 -0.6692 -0.8804 0.5813 1.2801 10 Cl :py -0.0000 -2.3177 -4.2071 2.2317 4.0970 11 Cl :py 0.0000 2.3695 11.1757 -3.4271 -6.9806 12 Cl :py 0.0000 6.4699 -29.4960 12.5170 -0.7795 13 Cl :py 0.0000 0.8577 2.6019 -0.8721 -1.3496 14 Cl :dyz 0.0000 0.0619 0.1003 0.5949 0.0867 15 Cl :dyz -0.0000 -2.0664 -0.8080 -3.1081 3.1304 16 Cl :dyz -0.0000 -3.2164 0.0329 -0.6176 1.4294 17 Cl :fxxy 0.0634 -0.0392 0.1584 -0.1210 -0.0169 18 Cl :fyyy -0.0211 -0.0392 0.1584 -0.1210 -0.0169 19 Cl :fyzz 0.0000 0.2069 0.2679 0.2787 -0.2508 20 Cl :fxxy -0.6510 -0.4540 4.0426 -1.4856 -0.3101 21 Cl :fyyy 0.2170 -0.4540 4.0426 -1.4856 -0.3101 22 Cl :fyzz 0.0000 1.6723 3.8953 -1.8784 -1.9212 23 Cl :g500 0.0072 0.0779 0.0701 0.3022 0.0841 24 Cl :g500 -0.0024 0.0779 0.0701 0.3022 0.0841 25 Cl :g500 0.0000 -0.1056 0.0561 0.2330 0.3036 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy 0.0060 0.0095 -0.0060 -0.1150 0.0000 -0.0040 -0.0817 2 H :dxy -0.0357 -0.1683 0.2202 2.3431 0.0000 0.0702 -0.5001 3 H :fxyz -0.0023 -0.0176 0.0232 0.2068 0.0000 0.0128 -0.1064 4 Cl :dxy 0.1414 -0.9067 -0.0192 -0.2439 0.0000 -0.3673 -0.0107 5 Cl :dxy 0.0997 1.6163 -0.0057 -0.2306 -0.0000 -2.4802 0.0995 6 Cl :dxy 0.9777 1.0499 -0.0072 -0.3437 -0.0000 -0.6120 0.0198 7 Cl :fxyz -0.0031 -0.0076 -0.0764 0.1681 0.0000 0.0537 1.0004 8 Cl :fxyz -0.0363 -0.0998 1.1754 1.2397 0.0000 0.0118 -0.8685 9 Cl :g500 -0.0152 -0.2958 -0.0041 -0.0550 -0.2887 0.4465 -0.0391 10 Cl :g500 -0.0152 -0.2958 -0.0041 -0.0550 0.2887 0.4465 -0.0391 11 Cl :g500 -0.0052 -0.2691 -0.0573 -0.2739 0.0000 0.2791 0.4387 Orbital 8 9 10 1 H :dxy -0.0654 -0.5899 0.3382 2 H :dxy -1.9460 2.0741 0.3719 3 H :fxyz -0.3241 1.5046 0.3764 4 Cl :dxy -0.0697 0.3626 -7.0285 5 Cl :dxy 0.3859 -3.3331 24.0124 6 Cl :dxy 0.1439 -0.1398 -0.3206 7 Cl :fxyz -0.9271 0.8643 0.3932 8 Cl :fxyz -0.6671 0.6772 0.1070 9 Cl :g500 -0.0657 0.2823 -2.4529 10 Cl :g500 -0.0657 0.2823 -2.4529 11 Cl :g500 1.0647 -0.1509 -2.6747 Total CPU time used in SIRIUS : 1.43 seconds Total wall time used in SIRIUS : 0.38 seconds Date and time (Linux) : Wed Jan 22 19:05:35 2020 Host name : nazare074.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster MP2 energy : -459.9159375737137907 Iter. 1: Coupled cluster CC2 energy : -459.9159079379601849 Iter. 2: Coupled cluster CC2 energy : -459.9170505882626117 Iter. 3: Coupled cluster CC2 energy : -459.9171247018487634 Iter. 4: Coupled cluster CC2 energy : -459.9170773595400874 Iter. 5: Coupled cluster CC2 energy : -459.9170796214214647 Iter. 6: Coupled cluster CC2 energy : -459.9170807277814106 Iter. 7: Coupled cluster CC2 energy : -459.9170806085203935 Iter. 8: Coupled cluster CC2 energy : -459.9170805713154095 Iter. 9: Coupled cluster CC2 energy : -459.9170805755214246 CC2 energy converged to within 0.10D-07 is -459.917080575521 Final 2-norm of the CC vector function: 1.82755046D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.5535996759 Total MP2 energy: -459.9159375737 Total CC2 energy: -459.9170805755 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108415 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 Start vector guessed from diagonal ... selected element no.173 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5248563459 14.2820676824 2 0.5671417676 15.4327125384 3 0.5726498506 15.5825951018 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.392224229655710 @@ 1 2 -459.349938807970034 @@ 1 3 -459.344430724944914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6699 % Double Excitation Contribution : 2.3301 % ||T1||/||T2|| : 6.4744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.693969 | | 3 3 | 1 2 | 285 | | -0.693969 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047659 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197656 Printed all double excitations greater than 0.030529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9372 % Double Excitation Contribution : 3.0628 % ||T1||/||T2|| : 5.6258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.558675 | | 2 2 | 1 2 | 239 | | 0.542507 | | 3 3 | 1 2 | 285 | | 0.542507 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.037978 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.037978 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.039775 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.061536 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.039775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.196913 Printed all double excitations greater than 0.035002 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7366 % Double Excitation Contribution : 4.2634 % ||T1||/||T2|| : 4.7387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.795322 | | 2 2 | 1 2 | 239 | | -0.367154 | | 3 3 | 1 2 | 285 | | -0.367154 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.049687 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.049687 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.041939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.195690 Printed all double excitations greater than 0.041296 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 Start vector guessed from diagonal ... selected element no.173 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4918372488 13.3835723461 2 0.5129310986 13.9575651966 3 0.5219186127 14.2021278953 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.425243326712064 @@ 1 2 -459.404149476943417 @@ 1 3 -459.395161962865131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4226 % Double Excitation Contribution (+/-): 0.2339 % / 0.3435 % ||T1||/||T2|| : 13.1223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.668003 | | 3 3 | 1 2 | 285 | | 0.668003 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.028707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.199422 Printed all double excitations greater than 0.015197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2453 % Double Excitation Contribution (+/-): 0.1862 % / 0.5685 % ||T1||/||T2|| : 11.4671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.693576 | | 3 3 | 1 2 | 285 | | 0.693576 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.036062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199244 Printed all double excitations greater than 0.017375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4729 % Double Excitation Contribution (+/-): 0.1581 % / 0.3690 % ||T1||/||T2|| : 13.7377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | 0.665221 | | 3 3 | 2 2 | 286 | | 0.665221 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004486 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.003493 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.003162 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004676 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | -0.006190 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.003359 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.003209 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003068 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.005825 | | 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | -0.003215 | | 2 1 2 1 | 5 2 2 5 | 243 174 | (-) 29577 | 0.003070 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | 0.004339 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.003918 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.004172 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003397 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.004341 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (+) 28856 | 0.003096 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.003370 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.004525 | | 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | 0.003624 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.003650 | | 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003340 | | 2 1 2 1 | 2 11 2 5 | 240 183 | (+) 28863 | -0.003037 | | 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | 0.002934 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004486 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.003493 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.003162 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004676 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | -0.006190 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.003359 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.003209 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003068 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.005825 | | 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | -0.003215 | | 3 1 3 1 | 5 2 2 5 | 289 174 | (-) 41790 | 0.003070 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | 0.004339 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.003918 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.004172 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003397 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.004341 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (+) 40931 | -0.003096 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.003370 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.004525 | | 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | 0.003624 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.003650 | | 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003340 | | 3 1 3 1 | 2 11 2 5 | 286 183 | (+) 40938 | 0.003037 | | 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | 0.002934 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.009907 | | 2 2 2 2 | 4 1 2 2 | 242 239 | (-) 29400 | 0.002980 | | 2 2 2 2 | 5 1 2 2 | 243 239 | (-) 29642 | -0.003305 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.004977 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.007479 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.004682 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.007203 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004731 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (-) 41855 | -0.003007 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.004682 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.007203 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.007008 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003279 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.003977 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.004598 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.007008 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003279 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.003977 | | 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003635 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004731 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (-) 40713 | 0.003007 | | 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003635 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.004598 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.009907 | | 3 3 3 3 | 4 1 2 2 | 288 285 | (-) 41613 | 0.002980 | | 3 3 3 3 | 5 1 2 2 | 289 285 | (-) 41901 | -0.003305 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.004977 | | 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003737 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.004179 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.004367 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.003279 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.004586 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.010739 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.003062 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.005157 | | 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.007576 | | 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.003250 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.004243 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.006858 | | 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003347 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004676 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.010739 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.005157 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (+) 69950 | 0.003096 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.007576 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.004243 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (+) 70377 | -0.003037 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.006858 | | 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | -0.003700 | | 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.010197 | | 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003353 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010197 | | 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003353 | | 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003700 | | 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003737 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.004179 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.004367 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004676 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.010739 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.005157 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (+) 80349 | 0.003096 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.007576 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.004243 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (+) 80604 | -0.003037 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.006858 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.003279 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.004586 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.010739 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.003062 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.005157 | | 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.007576 | | 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.003250 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.004243 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.006858 | | 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003347 | | 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003700 | | 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | -0.003700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.002904 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3792498898 10.3199144619 2 0.4546653545 12.3720736478 3 0.5093204875 13.8593154714 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.537830685757683 @@ 2 2 -459.462415221038555 @@ 2 3 -459.407760088020041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9707 % Double Excitation Contribution : 3.0293 % ||T1||/||T2|| : 5.6578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.964842 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.077087 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.058022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196947 Printed all double excitations greater than 0.034810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3757 % Double Excitation Contribution : 2.6243 % ||T1||/||T2|| : 6.0914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.839988 | | 1 2 | 3 2 | 161 | | -0.433742 | | 1 2 | 5 2 | 163 | | -0.209326 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.041168 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.043429 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.051896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.197358 Printed all double excitations greater than 0.032399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1549 % Double Excitation Contribution : 2.8451 % ||T1||/||T2|| : 5.8436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.486816 | | 1 2 | 3 2 | 161 | | 0.814782 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.035270 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.052232 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.034664 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.042369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.197134 Printed all double excitations greater than 0.033735 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3692983281 10.0491186927 2 0.4211228715 11.4593362549 3 0.4953229533 13.4784231900 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.547782247469399 @@ 2 2 -459.495957704059606 @@ 2 3 -459.421757622231610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1127 % Double Excitation Contribution (+/-): 0.2434 % / 0.6440 % ||T1||/||T2|| : 10.5687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.955591 | | 1 2 | 3 2 | 161 | | -0.239580 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.030067 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.021606 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.028192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3607 % Double Excitation Contribution (+/-): 0.1572 % / 0.4822 % ||T1||/||T2|| : 12.4664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.702260 | | 1 2 | 3 2 | 161 | | -0.583195 | | 1 2 | 5 2 | 163 | | -0.311576 | +-----------------------------------------------------------------------------+ | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.019178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.015992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1433 % Double Excitation Contribution (+/-): 0.2252 % / 0.6316 % ||T1||/||T2|| : 10.7575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.673935 | | 1 2 | 3 2 | 161 | | 0.684496 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.019307 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.021869 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.025107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.018512 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3792498898 10.3199144619 2 0.4546653545 12.3720736478 3 0.5093204875 13.8593154714 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.537830685757683 @@ 3 2 -459.462415221038668 @@ 3 3 -459.407760088019927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9707 % Double Excitation Contribution : 3.0293 % ||T1||/||T2|| : 5.6578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.964842 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.077087 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.058022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196947 Printed all double excitations greater than 0.034810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3757 % Double Excitation Contribution : 2.6243 % ||T1||/||T2|| : 6.0914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.839988 | | 1 3 | 3 2 | 183 | | -0.433742 | | 1 3 | 5 2 | 185 | | -0.209326 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.041168 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.051896 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.043429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.197358 Printed all double excitations greater than 0.032399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1549 % Double Excitation Contribution : 2.8451 % ||T1||/||T2|| : 5.8436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.486816 | | 1 3 | 3 2 | 183 | | 0.814782 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.035270 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.042369 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.034664 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.052232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.197134 Printed all double excitations greater than 0.033735 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3692983281 10.0491186927 2 0.4211228715 11.4593362549 3 0.4953229533 13.4784231900 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.547782247469399 @@ 3 2 -459.495957704059663 @@ 3 3 -459.421757622231553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1127 % Double Excitation Contribution (+/-): 0.2434 % / 0.6440 % ||T1||/||T2|| : 10.5687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.955591 | | 1 3 | 3 2 | 183 | | -0.239580 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.030067 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.028192 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.021606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3607 % Double Excitation Contribution (+/-): 0.1572 % / 0.4822 % ||T1||/||T2|| : 12.4664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.702260 | | 1 3 | 3 2 | 183 | | -0.583195 | | 1 3 | 5 2 | 185 | | -0.311576 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.019178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.015992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1433 % Double Excitation Contribution (+/-): 0.2252 % / 0.6316 % ||T1||/||T2|| : 10.7575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.673935 | | 1 3 | 3 2 | 183 | | 0.684496 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.021869 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.025107 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.019307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.018512 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5248563944 14.2820690027 2 0.5284647137 14.3802563647 3 0.5820718088 15.8389796267 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.392224181134736 @@ 4 2 -459.388615861865503 @@ 4 3 -459.335008766733097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1696 % Double Excitation Contribution : 2.8304 % ||T1||/||T2|| : 5.8592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.692189 | | 3 2 | 1 2 | 79 | | 0.692190 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050297 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044772 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.044772 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197149 Printed all double excitations greater than 0.033648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3113 % Double Excitation Contribution : 2.6887 % ||T1||/||T2|| : 6.0160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.691130 | | 3 2 | 1 2 | 79 | | -0.691128 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.042069 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.042069 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.042069 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.042069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197293 Printed all double excitations greater than 0.032795 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6701 % Double Excitation Contribution : 2.3299 % ||T1||/||T2|| : 6.4745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.691726 | | 3 2 | 2 2 | 80 | | -0.691731 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007223 | | 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007223 | | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009423 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.008840 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009423 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.008840 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.008420 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.023444 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.011876 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.011205 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.023444 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.011205 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.008520 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.011156 | | 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.018556 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.007567 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.008700 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.014396 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.018555 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.008700 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.014396 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.023443 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.018556 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.011205 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.008700 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.014396 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.008520 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.008420 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.011156 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.023444 | | 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.018556 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.011876 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.007567 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.011205 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.008700 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.014396 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.008504 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.012692 | | 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.007705 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007831 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007831 | | 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.008505 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.008505 | | 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.008504 | | 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | -0.012692 | | 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.007831 | | 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.007705 | | 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | -0.012692 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.012692 | | 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.007831 | | 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.007705 | | 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.007705 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.007949 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.009906 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.011157 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.008857 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.007949 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.008495 | | 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.009832 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.016530 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011305 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.008971 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.012994 | | 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | -0.007375 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011833 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.012131 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.007223 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.011158 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.021498 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.011218 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.011182 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.012994 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.007781 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008072 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008249 | | 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.007459 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.012132 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.007223 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.011156 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.007949 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.012131 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.011224 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.006862 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.007223 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.012941 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009231 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.012994 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010917 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.009946 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.007970 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.012995 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.009906 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.011157 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.008856 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.007949 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.011218 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.011182 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.012994 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.007781 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.008495 | | 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.009832 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010916 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.009946 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.007970 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.012994 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.012994 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011833 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.012942 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008071 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008249 | | 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | 0.007375 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.012131 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.011223 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.006862 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.007223 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009231 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.012994 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.021500 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.016529 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011304 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.008971 | | 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.007459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197656 Printed all double excitations greater than 0.006106 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5129311391 13.9575662995 2 0.5296572158 14.4127059985 3 0.5544134834 15.0863583072 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.404149436413434 @@ 4 2 -459.387423359730917 @@ 4 3 -459.362667092148570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2453 % Double Excitation Contribution (+/-): 0.1862 % / 0.5685 % ||T1||/||T2|| : 11.4672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.693576 | | 3 2 | 1 2 | 79 | | 0.693575 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.019396 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.019396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 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 : 14.4127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1335 % Double Excitation Contribution (+/-): 0.1963 % / 0.6702 % ||T1||/||T2|| : 10.6961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.698433 | | 3 2 | 1 2 | 79 | | -0.698433 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024094 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4550 % Double Excitation Contribution (+/-): 0.1238 % / 0.4212 % ||T1||/||T2|| : 13.5088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.690815 | | 3 2 | 2 2 | 80 | | 0.690777 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003650 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003649 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004633 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004321 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004633 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004321 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003138 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004261 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.006321 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.003009 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004044 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004292 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.010918 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.005385 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005170 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.003437 | | 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | -0.003270 | | 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003397 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004153 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.007907 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.004136 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.006410 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004292 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.010918 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004154 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.007909 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.005385 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.004136 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.006410 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003138 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004262 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.006321 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.005172 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.003009 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.003437 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004045 | | 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | -0.003270 | | 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003397 | | 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | 0.003221 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005057 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003638 | | 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004863 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003638 | | 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.003016 | | 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | 0.004527 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.003798 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.003016 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | 0.004654 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | 0.004526 | | 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | 0.006123 | | 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.003832 | | 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.003866 | | 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004863 | | 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | -0.006314 | | 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | 0.006123 | | 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | -0.003221 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004821 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.003832 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004036 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005057 | | 1 1 3 2 | 25 35 1 2 | 162 193 | (+) 42978 | 0.003260 | | 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.003866 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.004718 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.005247 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.003292 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.005452 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.004340 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003047 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (+) 74165 | 0.003008 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.003902 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.003397 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004036 | | 4 1 1 1 | 8 40 4 4 | 41 169 | (+) 74466 | -0.003076 | | 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | 0.004727 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.006469 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005574 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004426 | | 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | -0.003396 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004550 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.003083 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.010743 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.004012 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005174 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.004378 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003320 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003868 | | 3 1 2 1 | 15 1 1 5 | 70 173 | (+) 75083 | 0.002998 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | -0.003155 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004022 | | 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.003632 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005642 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003572 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005359 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.005965 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.005485 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.003353 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003570 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.006177 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004126 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.003742 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004474 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.006393 | | 2 1 3 1 | 18 38 2 4 | 142 167 | (+) 74273 | -0.003342 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.005006 | | 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | -0.003966 | | 2 1 3 1 | 8 1 2 5 | 132 173 | (-) 75145 | 0.003198 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.003083 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.004720 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.005250 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.003293 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.005454 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.004341 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003047 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (+) 88287 | -0.003008 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.003902 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.004013 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005174 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.004378 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.003398 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004037 | | 4 3 1 3 | 7 4 5 1 | 51 265 | (+) 88588 | -0.003076 | | 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | 0.004727 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.005007 | | 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | -0.003965 | | 4 3 1 3 | 8 9 4 1 | 41 270 | (-) 89313 | 0.003198 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (+) 89879 | 0.003342 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004551 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005643 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.006178 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003320 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003868 | | 3 3 2 3 | 2 8 2 1 | 80 269 | (+) 89205 | 0.002998 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | -0.003155 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004022 | | 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | -0.003396 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005359 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.005966 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.005485 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.003353 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003571 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004474 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.006393 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.010744 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004127 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.006470 | | 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.003742 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003572 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005574 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004426 | | 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.003632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.002953 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -459.9170805755214246 Iter. 1: Coupled cluster CCSD energy : -459.9264516145514676 Iter. 2: Coupled cluster CCSD energy : -459.9306156708933031 Iter. 3: Coupled cluster CCSD energy : -459.9305349736538346 Iter. 4: Coupled cluster CCSD energy : -459.9305092256232115 Iter. 5: Coupled cluster CCSD energy : -459.9305155885855356 Iter. 6: Coupled cluster CCSD energy : -459.9305150483328930 Iter. 7: Coupled cluster CCSD energy : -459.9305150398105297 CCSD energy converged to within 0.10D-07 is -459.930515039811 Final 2-norm of the CC vector function: 9.03296393D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.5535996759 Total RSTAR energy: -459.9170805755 Total CCSD energy: -459.9305150398 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108415 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5219772680 14.2037239872 2 0.5641017744 15.3499901167 3 0.5687636691 15.4768467244 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.408537771853730 @@ 1 2 -459.366413265410642 @@ 1 3 -459.361751370714217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8635 % Double Excitation Contribution : 3.1365 % ||T1||/||T2|| : 5.5572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.690816 | | 3 3 | 1 2 | 285 | | -0.690816 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.053326 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.053326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196839 Printed all double excitations greater than 0.035420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1610 % Double Excitation Contribution : 4.8390 % ||T1||/||T2|| : 4.4346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.817955 | | 2 2 | 1 2 | 239 | | 0.331466 | | 3 3 | 1 2 | 285 | | 0.331466 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.048078 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.053613 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.046473 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.053613 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.046473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.195101 Printed all double excitations greater than 0.043995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0273 % Double Excitation Contribution : 4.9727 % ||T1||/||T2|| : 4.3715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.498961 | | 1 1 | 2 5 | 174 | | -0.255220 | | 2 2 | 1 2 | 239 | | -0.554621 | | 3 3 | 1 2 | 285 | | -0.554621 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.062010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.194964 Printed all double excitations greater than 0.044599 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4905112916 13.3474912154 2 0.5109353431 13.9032579280 3 0.5186803484 14.1140102416 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.440003748195977 @@ 1 2 -459.419579696692040 @@ 1 3 -459.411834691441243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2938 % Double Excitation Contribution (+/-): 0.2680 % / 0.4382 % ||T1||/||T2|| : 11.8578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.664536 | | 3 3 | 1 2 | 285 | | 0.664536 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.031622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.016807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0734 % Double Excitation Contribution (+/-): 0.1695 % / 0.7571 % ||T1||/||T2|| : 10.3403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.691924 | | 3 3 | 1 2 | 285 | | 0.691924 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.039684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2942 % Double Excitation Contribution (+/-): 0.1690 % / 0.5369 % ||T1||/||T2|| : 11.8606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | 0.661762 | | 3 3 | 2 2 | 286 | | 0.661762 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.003638 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004029 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.004702 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004001 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004334 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | -0.007667 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004139 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.003707 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.006952 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | 0.003994 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | 0.004798 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004109 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.004939 | | 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.003556 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003588 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005342 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.003795 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.005390 | | 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | 0.004248 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.004529 | | 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003545 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.003638 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004029 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.004702 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004001 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004334 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | -0.007667 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004139 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.003707 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.006952 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | 0.003994 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | 0.004798 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004109 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.004939 | | 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.003556 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003588 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005342 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.003795 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.005390 | | 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | 0.004248 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.004529 | | 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003545 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.012696 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.005862 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.008593 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.005802 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.008071 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004569 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.005802 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.008071 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.007498 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004129 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.004937 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.007498 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004129 | | 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003732 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004569 | | 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003732 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.004937 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.012696 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.005862 | | 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003791 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.003982 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005072 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.004163 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.005367 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.012964 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.003943 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.006687 | | 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.010218 | | 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.003757 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.005604 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.008387 | | 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.004196 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004334 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.012964 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.006687 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.010218 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.005604 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.008387 | | 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | -0.003815 | | 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.010639 | | 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003577 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010639 | | 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003577 | | 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003815 | | 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003791 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.003982 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005072 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004334 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.012964 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.006687 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.010218 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.005604 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.008387 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.004163 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.005367 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.012964 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.003943 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.006687 | | 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.010218 | | 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.003757 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.005604 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.008387 | | 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.004196 | | 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003815 | | 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | -0.003815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.003361 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3785381887 10.3005480899 2 0.4514928300 12.2857448665 3 0.5063385367 13.7781724614 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.551976851147003 @@ 2 2 -459.479022209762547 @@ 2 3 -459.424176503148487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3647 % Double Excitation Contribution : 3.6353 % ||T1||/||T2|| : 5.1486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.959944 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.080909 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.057253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.196331 Printed all double excitations greater than 0.038133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4617 % Double Excitation Contribution : 3.5383 % ||T1||/||T2|| : 5.2213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.825517 | | 1 2 | 3 2 | 161 | | -0.444229 | | 1 2 | 5 2 | 163 | | -0.216707 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.040795 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.046286 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.055984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.196430 Printed all double excitations greater than 0.037621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2273 % Double Excitation Contribution : 3.7727 % ||T1||/||T2|| : 5.0503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.500045 | | 1 2 | 3 2 | 161 | | 0.799351 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.058951 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.045859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.196191 Printed all double excitations greater than 0.038847 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3683147971 10.0223554529 2 0.4183833018 11.3847887732 3 0.4931779985 13.4200559999 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.562200242755239 @@ 2 2 -459.512131737977541 @@ 2 3 -459.437337041352521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9826 % Double Excitation Contribution (+/-): 0.2231 % / 0.7943 % ||T1||/||T2|| : 9.8634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.951879 | | 1 2 | 3 2 | 161 | | -0.250113 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.031954 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.020509 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.028799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1775 % Double Excitation Contribution (+/-): 0.1535 % / 0.6691 % ||T1||/||T2|| : 10.9806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.695903 | | 1 2 | 3 2 | 161 | | -0.583626 | | 1 2 | 5 2 | 163 | | -0.317096 | +-----------------------------------------------------------------------------+ | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.021282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9633 % Double Excitation Contribution (+/-): 0.2112 % / 0.8255 % ||T1||/||T2|| : 9.7702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.677493 | | 1 2 | 3 2 | 161 | | 0.678087 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.022916 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.027080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020364 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3785381887 10.3005480899 2 0.4514928300 12.2857448665 3 0.5063385367 13.7781724614 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.551976851147231 @@ 3 2 -459.479022209762377 @@ 3 3 -459.424176503148885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3647 % Double Excitation Contribution : 3.6353 % ||T1||/||T2|| : 5.1486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.959944 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.080909 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.057253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.196331 Printed all double excitations greater than 0.038133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4617 % Double Excitation Contribution : 3.5383 % ||T1||/||T2|| : 5.2213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.825517 | | 1 3 | 3 2 | 183 | | -0.444229 | | 1 3 | 5 2 | 185 | | -0.216707 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.040795 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.055984 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.046286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.196430 Printed all double excitations greater than 0.037621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2273 % Double Excitation Contribution : 3.7727 % ||T1||/||T2|| : 5.0503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.500045 | | 1 3 | 3 2 | 183 | | 0.799351 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.045859 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.058951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.196191 Printed all double excitations greater than 0.038847 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3683147971 10.0223554529 2 0.4183833018 11.3847887732 3 0.4931779985 13.4200559999 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.562200242755466 @@ 3 2 -459.512131737977256 @@ 3 3 -459.437337041353089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9826 % Double Excitation Contribution (+/-): 0.2231 % / 0.7943 % ||T1||/||T2|| : 9.8634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.951879 | | 1 3 | 3 2 | 183 | | -0.250113 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.031954 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.028799 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.020509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1775 % Double Excitation Contribution (+/-): 0.1535 % / 0.6691 % ||T1||/||T2|| : 10.9806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.695903 | | 1 3 | 3 2 | 183 | | -0.583626 | | 1 3 | 5 2 | 185 | | -0.317096 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.021282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9633 % Double Excitation Contribution (+/-): 0.2112 % / 0.8255 % ||T1||/||T2|| : 9.7702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.677493 | | 1 3 | 3 2 | 183 | | 0.678087 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.022916 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.027080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020364 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5219772463 14.2037233969 2 0.5256156528 14.3027294751 3 0.5759831445 15.6732986423 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.408537793546543 @@ 4 2 -459.404899387010801 @@ 4 3 -459.354531895354171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2377 % Double Excitation Contribution : 3.7623 % ||T1||/||T2|| : 5.0576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.688581 | | 3 2 | 1 2 | 79 | | 0.688581 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.057614 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.048692 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.048692 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.057614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196202 Printed all double excitations greater than 0.038793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4352 % Double Excitation Contribution : 3.5648 % ||T1||/||T2|| : 5.2012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.687250 | | 3 2 | 1 2 | 79 | | -0.687250 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.045756 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.045756 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.045756 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.045756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196403 Printed all double excitations greater than 0.037761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4583 % Double Excitation Contribution : 3.5417 % ||T1||/||T2|| : 5.2187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.686737 | | 3 2 | 2 2 | 80 | | -0.686740 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.008512 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.009993 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.008512 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.009993 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010057 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.027825 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.015375 | | 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | 0.008004 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.014457 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.027825 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.014457 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.011345 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.014307 | | 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.024556 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.011342 | | 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | -0.007635 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.011610 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.017198 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.024556 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.011610 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.017198 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.027825 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.024556 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.014457 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.011610 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.017198 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.011345 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010057 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.014307 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.027825 | | 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.024556 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.015375 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.011342 | | 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | 0.007635 | | 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | -0.008004 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.014457 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.011610 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.017198 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.012368 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.014584 | | 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.009055 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007799 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007799 | | 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.012368 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.012368 | | 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.012368 | | 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | -0.014584 | | 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.007799 | | 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.009055 | | 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | -0.014584 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.014584 | | 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.007799 | | 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.009055 | | 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.009055 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.010172 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.012785 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.018426 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.007778 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.011198 | | 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.008630 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.010172 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.008781 | | 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.010977 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.018553 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011476 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009324 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018211 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013292 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.017553 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.010795 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.018426 | | 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.008630 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009882 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.029087 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.015428 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.013522 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018211 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011569 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008810 | | 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.008179 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.017553 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.010795 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.018426 | | 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.008630 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.010172 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017553 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.014859 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.008775 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.010795 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.013711 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009199 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018211 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010218 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008264 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008111 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018211 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009882 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.012785 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.018426 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.007778 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.011198 | | 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.008630 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.010172 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.015428 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.013522 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018211 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011569 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.008781 | | 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.010977 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010217 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008264 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008111 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018211 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018211 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013292 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.013711 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008809 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.017553 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.014859 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.008775 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.010795 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009199 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018211 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.029087 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.018553 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011476 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009324 | | 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.008179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196426 Printed all double excitations greater than 0.007528 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5109353701 13.9032586617 2 0.5262713649 14.3205723099 3 0.5503348709 14.9753736157 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.419579669729785 @@ 4 2 -459.404243674875488 @@ 4 3 -459.380180168927154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0734 % Double Excitation Contribution (+/-): 0.1696 % / 0.7570 % ||T1||/||T2|| : 10.3404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.691924 | | 3 2 | 1 2 | 79 | | 0.691924 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.021639 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.021639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8975 % Double Excitation Contribution (+/-): 0.1832 % / 0.9193 % ||T1||/||T2|| : 9.4710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.697369 | | 3 2 | 1 2 | 79 | | -0.697369 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.027660 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.027660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2375 % Double Excitation Contribution (+/-): 0.1249 % / 0.6376 % ||T1||/||T2|| : 11.4082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.689366 | | 3 2 | 2 2 | 80 | | 0.689338 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003774 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003773 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004674 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005129 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004675 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005129 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003916 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004821 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.006764 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.003921 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004820 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.003955 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.013920 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007270 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005442 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.003663 | | 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.004012 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004414 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.011479 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.005777 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008141 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.003955 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.013921 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004414 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.011479 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007270 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.005777 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008141 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003916 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004822 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.006764 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.005442 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.003921 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.003663 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004820 | | 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.004012 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005479 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003687 | | 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.005037 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003687 | | 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.004127 | | 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | 0.006704 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.003963 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.004127 | | 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | -0.003996 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | 0.005152 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | 0.006704 | | 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | 0.007399 | | 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.004128 | | 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004685 | | 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.005038 | | 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | -0.006132 | | 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | 0.007400 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005137 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.004129 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004178 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005479 | | 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004685 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006192 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.005505 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.003730 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.009457 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.003947 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005582 | | 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.004366 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.005261 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004447 | | 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | 0.005569 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.006939 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005833 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004791 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004823 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.014501 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.005279 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006393 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.005887 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.003796 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003519 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003887 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004645 | | 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.004231 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.004699 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003626 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005368 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009044 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.007508 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004415 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005448 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.007100 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004415 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | -0.003601 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004680 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.009234 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.005069 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | 0.003703 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006192 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.005505 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.003731 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.009458 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.003947 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005582 | | 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.004366 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.005261 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.005280 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006393 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.005888 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.003797 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004447 | | 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | 0.005569 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.005069 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | 0.003703 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004824 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.004699 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.007100 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003519 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003887 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004645 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005369 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.009044 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.007509 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004416 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005448 | | 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | -0.003602 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004681 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.009235 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.014502 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004415 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.006939 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003626 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005833 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004791 | | 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.004231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199236 Printed all double excitations greater than 0.003493 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -459.9305150398105297 Iter. 1: Coupled cluster CC3 energy : -459.9405039305883633 Iter. 2: Coupled cluster CC3 energy : -459.9408737791168846 Iter. 3: Coupled cluster CC3 energy : -459.9410171128784555 Iter. 4: Coupled cluster CC3 energy : -459.9410187840676940 Iter. 5: Coupled cluster CC3 energy : -459.9410149744028331 Iter. 6: Coupled cluster CC3 energy : -459.9410155785386110 Iter. 7: Coupled cluster CC3 energy : -459.9410156320542455 Iter. 8: Coupled cluster CC3 energy : -459.9410156300838253 CC3 energy converged to within 0.10D-07 is -459.941015630084 Final 2-norm of the CC vector function: 6.29817932D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.5535996759 Total RSTAR energy: -459.9305150398 Total CC3 energy: -459.9410156301 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108415 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.568764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5196952307 14.1416265936 2 0.5605307322 15.2528171163 3 0.5646079546 15.3637639805 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.421320399424246 @@ 1 2 -459.380484897850693 @@ 1 3 -459.376407675487201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2738 % Double Excitation Contribution : 3.7262 % ||T1||/||T2|| : 5.0830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.688825 | | 3 3 | 1 2 | 285 | | -0.688825 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059976 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196238 Printed all double excitations greater than 0.038607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7260 % Double Excitation Contribution : 6.2740 % ||T1||/||T2|| : 3.8651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.831592 | | 2 2 | 1 2 | 239 | | 0.306817 | | 3 3 | 1 2 | 285 | | 0.306817 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.057066 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.066390 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.055619 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.066390 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.055619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.193624 Printed all double excitations greater than 0.050096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8348 % Double Excitation Contribution : 6.1652 % ||T1||/||T2|| : 3.9013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.426813 | | 1 1 | 2 5 | 174 | | -0.255435 | | 2 2 | 1 2 | 239 | | -0.579356 | | 3 3 | 1 2 | 285 | | -0.579356 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.051421 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.078937 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.051421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.193737 Printed all double excitations greater than 0.049660 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= 0.564608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519697 14.141681 2 0.560532 15.252853 3 0.564609 15.363790 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 -459.376406731991210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2738 % Double Excitation Contribution : 3.7262 % ||T1||/||T2|| : 5.0830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.688825 | | 3 3 | 1 2 | 285 | | -0.688825 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059976 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196238 Printed all double excitations greater than 0.038607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7264 % Double Excitation Contribution : 6.2736 % ||T1||/||T2|| : 3.8652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.831538 | | 2 2 | 1 2 | 239 | | 0.306889 | | 3 3 | 1 2 | 285 | | 0.306889 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.057062 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.066386 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.055615 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.066386 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.055615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.193625 Printed all double excitations greater than 0.050094 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8339 % Double Excitation Contribution : 6.1661 % ||T1||/||T2|| : 3.9010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.427036 | | 1 1 | 2 5 | 174 | | -0.255405 | | 2 2 | 1 2 | 239 | | -0.579276 | | 3 3 | 1 2 | 285 | | -0.579276 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.051414 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.078926 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.051414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.193736 Printed all double excitations greater than 0.049663 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= 0.560532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519699 14.141734 2 0.560542 15.253118 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.380473846958864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2738 % Double Excitation Contribution : 3.7262 % ||T1||/||T2|| : 5.0830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.688825 | | 3 3 | 1 2 | 285 | | -0.688825 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059976 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196238 Printed all double excitations greater than 0.038607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7305 % Double Excitation Contribution : 6.2695 % ||T1||/||T2|| : 3.8665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.831565 | | 2 2 | 1 2 | 239 | | 0.306887 | | 3 3 | 1 2 | 285 | | 0.306887 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.057040 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.066344 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.055593 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.066344 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.055593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.193629 Printed all double excitations greater than 0.050078 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.519699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519754 14.143220 Converged root to diff. -0.000055 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.421261833472329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2845 % Double Excitation Contribution : 3.7155 % ||T1||/||T2|| : 5.0906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.688865 | | 3 3 | 1 2 | 285 | | -0.688865 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059838 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.196249 Printed all double excitations greater than 0.038551 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.518680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4896975616 13.3253484961 2 0.5092352386 13.8569957311 3 0.5184146111 14.1067791618 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.451318068457056 @@ 1 2 -459.431780391473183 @@ 1 3 -459.422601019016668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1598 % Double Excitation Contribution (+/-): 0.3399 % / 0.5003 % ||T1||/||T2|| : 10.8636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.665629 | | 3 3 | 1 2 | 285 | | 0.665629 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8757 % Double Excitation Contribution (+/-): 0.2050 % / 0.9193 % ||T1||/||T2|| : 9.3777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.691834 | | 3 3 | 1 2 | 285 | | 0.691834 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.046701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1913 % Double Excitation Contribution (+/-): 0.1946 % / 0.6142 % ||T1||/||T2|| : 11.0747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | 0.662171 | | 3 3 | 2 2 | 286 | | 0.662171 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.004057 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004455 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.005286 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004232 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004654 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | -0.008334 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004385 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.004691 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003792 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.008042 | | 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | -0.003607 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | 0.003749 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | 0.004555 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | 0.005403 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004535 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005350 | | 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.003740 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003785 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005537 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.004115 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.005809 | | 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | 0.004421 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.004955 | | 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003748 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.004057 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004455 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.005286 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004232 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004654 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | -0.008334 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004385 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.004691 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003792 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.008042 | | 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | -0.003607 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | 0.003749 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | 0.004555 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | 0.005403 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004535 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005350 | | 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.003740 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003785 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005537 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.004115 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.005809 | | 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | 0.004421 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.004955 | | 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003748 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.014223 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.006226 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.009752 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.006966 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.009409 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004814 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.006966 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.009409 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.008233 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003702 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004494 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.005184 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.008233 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003702 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004494 | | 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003921 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004814 | | 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003921 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.005184 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.014223 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.006226 | | 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003868 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.004186 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005237 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.004467 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.005894 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.013962 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.004184 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.006985 | | 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.003646 | | 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.011231 | | 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.004040 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.005869 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.008748 | | 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.004351 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004654 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.013962 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.006985 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.011231 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.005869 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.008748 | | 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | -0.003936 | | 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.011255 | | 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003690 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.011255 | | 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003690 | | 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003936 | | 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003868 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.004186 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005237 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004654 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.013962 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.006985 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.011231 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.005869 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.008748 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.004467 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.005894 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.013962 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.004184 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.006985 | | 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.003646 | | 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.011231 | | 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.004040 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.005869 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.008748 | | 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.004351 | | 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003936 | | 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | -0.003936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.199190 Printed all double excitations greater than 0.003597 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= 0.518415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489698 13.325347 2 0.509235 13.856994 3 0.518415 14.106780 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.422600970904227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1598 % Double Excitation Contribution (+/-): 0.3399 % / 0.5003 % ||T1||/||T2|| : 10.8636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.665630 | | 3 3 | 1 2 | 285 | | 0.665630 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8757 % Double Excitation Contribution (+/-): 0.2050 % / 0.9193 % ||T1||/||T2|| : 9.3777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.691834 | | 3 3 | 1 2 | 285 | | 0.691834 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.046701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1913 % Double Excitation Contribution (+/-): 0.1946 % / 0.6142 % ||T1||/||T2|| : 11.0747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | 0.662171 | | 3 3 | 2 2 | 286 | | 0.662171 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.004057 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004455 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.005286 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004232 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004654 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | -0.008334 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004385 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.004691 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003792 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.008042 | | 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | -0.003607 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | 0.003749 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | 0.004555 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | 0.005403 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004535 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005350 | | 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.003740 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003785 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005537 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.004115 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.005809 | | 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | 0.004421 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.004955 | | 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003748 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.004057 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004455 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.005286 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004232 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004654 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | -0.008334 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004385 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.004691 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003792 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.008042 | | 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | -0.003607 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | 0.003749 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | 0.004555 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | 0.005403 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004535 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005350 | | 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.003740 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003785 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005537 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.004115 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.005809 | | 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | 0.004421 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.004955 | | 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003748 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.014223 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.006226 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.009752 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.006966 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.009409 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004814 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.006966 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.009409 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.008233 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003702 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004494 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.005184 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.008233 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003702 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004494 | | 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003921 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004814 | | 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003921 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.005184 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.014223 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.006226 | | 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003868 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.004186 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005237 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.004467 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.005894 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.013962 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.004184 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.006985 | | 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.003646 | | 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.011231 | | 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.004040 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.005869 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.008748 | | 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.004351 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004654 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.013962 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.006985 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.011231 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.005869 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.008748 | | 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | -0.003936 | | 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.011255 | | 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003690 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.011255 | | 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003690 | | 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003936 | | 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003868 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.004186 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005237 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004654 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.013962 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.006985 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.011231 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.005869 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.008748 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.004467 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.005894 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.013962 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.004184 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.006985 | | 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.003646 | | 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.011231 | | 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.004040 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.005869 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.008748 | | 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.004351 | | 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003936 | | 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | -0.003936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.199190 Printed all double excitations greater than 0.003597 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= 0.509235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489696 13.325300 2 0.509233 13.856933 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.431782705849685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1598 % Double Excitation Contribution (+/-): 0.3399 % / 0.5003 % ||T1||/||T2|| : 10.8636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.665630 | | 3 3 | 1 2 | 285 | | 0.665630 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8757 % Double Excitation Contribution (+/-): 0.2050 % / 0.9193 % ||T1||/||T2|| : 9.3777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.691834 | | 3 3 | 1 2 | 285 | | 0.691834 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.046701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021207 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.489696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489716 13.325849 Converged root to diff. -0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.451299667062358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1611 % Double Excitation Contribution (+/-): 0.3392 % / 0.4998 % ||T1||/||T2|| : 10.8720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.665636 | | 3 3 | 1 2 | 285 | | 0.665636 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018318 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.506339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3759129282 10.2291111199 2 0.4495750023 12.2335581182 3 0.5040559098 13.7160590238 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.565102701839749 @@ 2 2 -459.491440627806071 @@ 2 3 -459.436959720322989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5304 % Double Excitation Contribution : 4.4696 % ||T1||/||T2|| : 4.6231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.955886 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.093219 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.069390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.195479 Printed all double excitations greater than 0.042283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8435 % Double Excitation Contribution : 4.1565 % ||T1||/||T2|| : 4.8019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.828303 | | 1 2 | 3 2 | 161 | | -0.435798 | | 1 2 | 5 2 | 163 | | -0.212770 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.049353 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.053412 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.064117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195799 Printed all double excitations greater than 0.040775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4937 % Double Excitation Contribution : 4.5063 % ||T1||/||T2|| : 4.6034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.488916 | | 1 2 | 3 2 | 161 | | 0.801263 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.043369 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.067000 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.051311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.195442 Printed all double excitations greater than 0.042456 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= 0.504056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375914 10.229136 2 0.449577 12.233606 3 0.504057 13.716098 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.436958273269568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5304 % Double Excitation Contribution : 4.4696 % ||T1||/||T2|| : 4.6231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.955886 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.093219 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.069390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.195479 Printed all double excitations greater than 0.042283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8435 % Double Excitation Contribution : 4.1565 % ||T1||/||T2|| : 4.8019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.828306 | | 1 2 | 3 2 | 161 | | -0.435794 | | 1 2 | 5 2 | 163 | | -0.212768 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.049353 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.053412 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.064117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195799 Printed all double excitations greater than 0.040775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4937 % Double Excitation Contribution : 4.5063 % ||T1||/||T2|| : 4.6034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.488908 | | 1 2 | 3 2 | 161 | | 0.801268 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.043368 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.067000 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.051310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.195442 Printed all double excitations greater than 0.042456 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= 0.449577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375974 10.230773 2 0.449641 12.235343 Converged root to diff. -0.000064 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.491375039307570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5501 % Double Excitation Contribution : 4.4499 % ||T1||/||T2|| : 4.6338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.955991 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.092893 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.069060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.195499 Printed all double excitations greater than 0.042190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8558 % Double Excitation Contribution : 4.1442 % ||T1||/||T2|| : 4.8093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.828389 | | 1 2 | 3 2 | 161 | | -0.435796 | | 1 2 | 5 2 | 163 | | -0.212731 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.049152 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.053259 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.063937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195812 Printed all double excitations greater than 0.040715 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.375974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376052 10.232894 Converged root to diff. -0.000078 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.564963688014188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5742 % Double Excitation Contribution : 4.4258 % ||T1||/||T2|| : 4.6470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.956117 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.092499 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.068657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.195524 Printed all double excitations greater than 0.042075 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.493178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3663350955 9.9684850344 2 0.4175725807 11.3627279284 3 0.4912834541 13.3685028246 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.574680534539539 @@ 2 2 -459.523443049406467 @@ 2 3 -459.449732176017335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7351 % Double Excitation Contribution (+/-): 0.2880 % / 0.9769 % ||T1||/||T2|| : 8.8351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.951967 | | 1 2 | 3 2 | 161 | | -0.245072 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.037085 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.025454 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.034853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0323 % Double Excitation Contribution (+/-): 0.1849 % / 0.7828 % ||T1||/||T2|| : 10.1161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.702156 | | 1 2 | 3 2 | 161 | | -0.579944 | | 1 2 | 5 2 | 163 | | -0.313311 | +-----------------------------------------------------------------------------+ | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.024645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.199030 Printed all double excitations greater than 0.019675 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7265 % Double Excitation Contribution (+/-): 0.2693 % / 1.0043 % ||T1||/||T2|| : 8.8046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.671391 | | 1 2 | 3 2 | 161 | | 0.682416 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.023536 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.027222 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.031101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022570 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= 0.491283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366334 9.968447 2 0.417573 11.362728 3 0.491282 13.368476 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.449733178555505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7351 % Double Excitation Contribution (+/-): 0.2880 % / 0.9769 % ||T1||/||T2|| : 8.8351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.951968 | | 1 2 | 3 2 | 161 | | -0.245067 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.037085 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.025454 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.034853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0323 % Double Excitation Contribution (+/-): 0.1849 % / 0.7828 % ||T1||/||T2|| : 10.1161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.702159 | | 1 2 | 3 2 | 161 | | -0.579943 | | 1 2 | 5 2 | 163 | | -0.313309 | +-----------------------------------------------------------------------------+ | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.024645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.199030 Printed all double excitations greater than 0.019675 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7265 % Double Excitation Contribution (+/-): 0.2693 % / 1.0043 % ||T1||/||T2|| : 8.8046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.671385 | | 1 2 | 3 2 | 161 | | 0.682421 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.023536 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.027222 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.031101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022570 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= 0.417573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366400 9.970263 2 0.417640 11.364551 Converged root to diff. -0.000067 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.523376054663856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7428 % Double Excitation Contribution (+/-): 0.2859 % / 0.9714 % ||T1||/||T2|| : 8.8622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.952012 | | 1 2 | 3 2 | 161 | | -0.245054 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.036907 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.025269 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.034640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022425 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0357 % Double Excitation Contribution (+/-): 0.1841 % / 0.7802 % ||T1||/||T2|| : 10.1341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.702208 | | 1 2 | 3 2 | 161 | | -0.579932 | | 1 2 | 5 2 | 163 | | -0.313275 | +-----------------------------------------------------------------------------+ | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.024561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019640 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366446 9.971515 Converged root to diff. -0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.574569188211797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7474 % Double Excitation Contribution (+/-): 0.2846 % / 0.9680 % ||T1||/||T2|| : 8.8789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.952043 | | 1 2 | 3 2 | 161 | | -0.245038 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.036804 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.025168 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.034520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198743 Printed all double excitations greater than 0.022384 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.506339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3759129282 10.2291111199 2 0.4495750023 12.2335581182 3 0.5040559098 13.7160590238 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.565102701839919 @@ 3 2 -459.491440627805957 @@ 3 3 -459.436959720324637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5304 % Double Excitation Contribution : 4.4696 % ||T1||/||T2|| : 4.6231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.955886 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.093219 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.069390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.195479 Printed all double excitations greater than 0.042283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8435 % Double Excitation Contribution : 4.1565 % ||T1||/||T2|| : 4.8019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.828303 | | 1 3 | 3 2 | 183 | | -0.435798 | | 1 3 | 5 2 | 185 | | -0.212770 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.049353 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.064117 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.053412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195799 Printed all double excitations greater than 0.040775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4937 % Double Excitation Contribution : 4.5063 % ||T1||/||T2|| : 4.6034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.488916 | | 1 3 | 3 2 | 183 | | 0.801263 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.043369 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.051311 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.067000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.195442 Printed all double excitations greater than 0.042456 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= 0.504056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375914 10.229136 2 0.449577 12.233606 3 0.504057 13.716098 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.436958273273262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5304 % Double Excitation Contribution : 4.4696 % ||T1||/||T2|| : 4.6231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.955886 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.093219 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.069390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.195479 Printed all double excitations greater than 0.042283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8435 % Double Excitation Contribution : 4.1565 % ||T1||/||T2|| : 4.8019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.828306 | | 1 3 | 3 2 | 183 | | -0.435794 | | 1 3 | 5 2 | 185 | | -0.212768 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.049353 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.064117 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.053412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195799 Printed all double excitations greater than 0.040775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4937 % Double Excitation Contribution : 4.5063 % ||T1||/||T2|| : 4.6034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.488908 | | 1 3 | 3 2 | 183 | | 0.801268 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.043368 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.051310 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.067000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.195442 Printed all double excitations greater than 0.042456 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= 0.449577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375974 10.230773 2 0.449641 12.235343 Converged root to diff. -0.000064 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.491375039307513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5501 % Double Excitation Contribution : 4.4499 % ||T1||/||T2|| : 4.6338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.955991 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.092893 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.069060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.195499 Printed all double excitations greater than 0.042190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8558 % Double Excitation Contribution : 4.1442 % ||T1||/||T2|| : 4.8093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.828389 | | 1 3 | 3 2 | 183 | | -0.435796 | | 1 3 | 5 2 | 185 | | -0.212731 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.049152 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.063937 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.053259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195812 Printed all double excitations greater than 0.040715 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.375974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376052 10.232894 Converged root to diff. -0.000078 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.564963688014018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5742 % Double Excitation Contribution : 4.4258 % ||T1||/||T2|| : 4.6470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.956117 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.092499 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.068657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.195524 Printed all double excitations greater than 0.042075 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.493178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3663350955 9.9684850344 2 0.4175725807 11.3627279284 3 0.4912834541 13.3685028246 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.574680534539596 @@ 3 2 -459.523443049406580 @@ 3 3 -459.449732176016653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7351 % Double Excitation Contribution (+/-): 0.2880 % / 0.9769 % ||T1||/||T2|| : 8.8351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.951967 | | 1 3 | 3 2 | 183 | | -0.245072 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.037085 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.034853 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.025454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0323 % Double Excitation Contribution (+/-): 0.1849 % / 0.7828 % ||T1||/||T2|| : 10.1161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.702156 | | 1 3 | 3 2 | 183 | | -0.579944 | | 1 3 | 5 2 | 185 | | -0.313311 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.024645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.199030 Printed all double excitations greater than 0.019675 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7265 % Double Excitation Contribution (+/-): 0.2693 % / 1.0043 % ||T1||/||T2|| : 8.8046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.671391 | | 1 3 | 3 2 | 183 | | 0.682416 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.027222 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.031101 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.023536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022570 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= 0.491283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366334 9.968447 2 0.417573 11.362728 3 0.491282 13.368476 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.449733178557665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7351 % Double Excitation Contribution (+/-): 0.2880 % / 0.9769 % ||T1||/||T2|| : 8.8351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.951968 | | 1 3 | 3 2 | 183 | | -0.245067 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.037085 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.034853 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.025454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0323 % Double Excitation Contribution (+/-): 0.1849 % / 0.7828 % ||T1||/||T2|| : 10.1161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.702159 | | 1 3 | 3 2 | 183 | | -0.579943 | | 1 3 | 5 2 | 185 | | -0.313309 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.024645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.199030 Printed all double excitations greater than 0.019675 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7265 % Double Excitation Contribution (+/-): 0.2693 % / 1.0043 % ||T1||/||T2|| : 8.8046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.671385 | | 1 3 | 3 2 | 183 | | 0.682421 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.027222 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.031101 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.023536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022570 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= 0.417573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366400 9.970263 2 0.417640 11.364551 Converged root to diff. -0.000067 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.523376054664027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7428 % Double Excitation Contribution (+/-): 0.2859 % / 0.9714 % ||T1||/||T2|| : 8.8622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.952012 | | 1 3 | 3 2 | 183 | | -0.245054 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.036907 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.034640 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.025269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022425 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0357 % Double Excitation Contribution (+/-): 0.1841 % / 0.7802 % ||T1||/||T2|| : 10.1341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.702208 | | 1 3 | 3 2 | 183 | | -0.579932 | | 1 3 | 5 2 | 185 | | -0.313275 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.024561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019640 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366446 9.971515 Converged root to diff. -0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.574569188211910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7474 % Double Excitation Contribution (+/-): 0.2846 % / 0.9680 % ||T1||/||T2|| : 8.8789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.952043 | | 1 3 | 3 2 | 183 | | -0.245038 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.036804 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.034520 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.025168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198743 Printed all double excitations greater than 0.022384 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.575983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5196867360 14.1413954408 2 0.5233733537 14.2417134129 3 0.5750077709 15.6467573785 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.421328894130852 @@ 4 2 -459.417642276378444 @@ 4 3 -459.366007859152489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4888 % Double Excitation Contribution : 4.5112 % ||T1||/||T2|| : 4.6008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.686011 | | 3 2 | 1 2 | 79 | | 0.686011 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063308 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056195 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056195 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195437 Printed all double excitations greater than 0.042479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6678 % Double Excitation Contribution : 4.3322 % ||T1||/||T2|| : 4.6992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.684784 | | 3 2 | 1 2 | 79 | | -0.684784 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053407 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053407 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053407 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195620 Printed all double excitations greater than 0.041628 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9777 % Double Excitation Contribution : 4.0223 % ||T1||/||T2|| : 4.8848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.685383 | | 3 2 | 2 2 | 80 | | -0.685383 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.008875 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010237 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.008875 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010237 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010933 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.029669 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.016268 | | 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | 0.008294 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.014971 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.029669 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.014971 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.012780 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.016077 | | 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.026788 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.012180 | | 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | -0.008181 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.012135 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.017936 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.026788 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.012135 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.017936 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.029669 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.026788 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.014971 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.012135 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.017936 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.012780 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010933 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.016077 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.029669 | | 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.026788 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.016268 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.012180 | | 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | 0.008181 | | 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | -0.008294 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.014971 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.012135 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.017936 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.008259 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.013861 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015673 | | 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.009366 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.008351 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.008351 | | 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.008259 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.008259 | | 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.013861 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.013861 | | 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.008259 | | 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.013861 | | 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | -0.015673 | | 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.008351 | | 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.009366 | | 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | -0.015673 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015673 | | 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.008351 | | 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.009366 | | 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.009366 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.010561 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.014639 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.020233 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.008209 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.012175 | | 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.009117 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.010561 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.009628 | | 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.011883 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.020249 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.012144 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009760 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018847 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013951 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018752 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011261 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.020233 | | 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.009117 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.010012 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.032727 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.016608 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014372 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018847 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011932 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.009176 | | 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.008531 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018752 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011261 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.020233 | | 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.009117 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.010561 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018752 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.015905 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.009160 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.011261 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.016425 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010071 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018847 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.011138 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008576 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008384 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018847 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.010012 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.014639 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.020233 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.008209 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.012175 | | 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.009117 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.010561 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.016608 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014372 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018847 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011932 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.009628 | | 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.011883 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.011138 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008576 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008384 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018847 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018847 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013951 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.016425 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.009176 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018752 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.015905 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.009160 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.011261 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010071 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018847 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.032727 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.020249 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.012144 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009760 | | 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.008531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195936 Printed all double excitations greater than 0.008022 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= 0.575008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519688 14.141416 2 0.523374 14.241730 3 0.575009 15.646779 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 -459.366007057379363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4888 % Double Excitation Contribution : 4.5112 % ||T1||/||T2|| : 4.6008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.686011 | | 3 2 | 1 2 | 79 | | 0.686011 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063308 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056195 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056195 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195437 Printed all double excitations greater than 0.042479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6678 % Double Excitation Contribution : 4.3322 % ||T1||/||T2|| : 4.6992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.684784 | | 3 2 | 1 2 | 79 | | -0.684784 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053407 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053407 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053407 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195620 Printed all double excitations greater than 0.041628 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9777 % Double Excitation Contribution : 4.0223 % ||T1||/||T2|| : 4.8848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.685383 | | 3 2 | 2 2 | 80 | | -0.685383 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.008875 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010237 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.008875 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010237 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010933 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.029669 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.016268 | | 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | 0.008294 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.014971 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.029669 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.014971 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.012780 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.016077 | | 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.026788 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.012180 | | 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | -0.008181 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.012135 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.017936 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.026788 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.012135 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.017936 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.029669 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.026788 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.014971 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.012135 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.017936 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.012780 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010933 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.016077 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.029669 | | 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.026788 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.016268 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.012180 | | 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | 0.008181 | | 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | -0.008294 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.014971 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.012135 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.017936 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.008259 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.013861 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015673 | | 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.009366 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.008351 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.008351 | | 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.008259 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.008259 | | 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.013861 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.013861 | | 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.008259 | | 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.013861 | | 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | -0.015673 | | 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.008351 | | 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.009366 | | 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | -0.015673 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015673 | | 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.008351 | | 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.009366 | | 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.009366 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.010561 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.014639 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.020233 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.008209 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.012175 | | 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.009117 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.010561 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.009628 | | 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.011883 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.020249 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.012144 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009760 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018847 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013951 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018752 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011261 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.020233 | | 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.009117 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.010012 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.032727 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.016608 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014372 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018847 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011932 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.009176 | | 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.008531 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018752 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011261 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.020233 | | 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.009117 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.010561 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018752 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.015905 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.009160 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.011261 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.016425 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010071 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018847 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.011138 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008576 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008384 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018847 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.010012 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.014639 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.020233 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.008209 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.012175 | | 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.009117 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.010561 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.016608 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014372 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018847 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011932 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.009628 | | 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.011883 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.011138 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008576 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008384 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018847 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018847 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013951 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.016425 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.009176 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018752 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.015905 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.009160 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.011261 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010071 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018847 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.032727 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.020249 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.012144 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009760 | | 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.008531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195936 Printed all double excitations greater than 0.008022 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= 0.523374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519749 14.143101 2 0.523427 14.243178 Converged root to diff. -0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.417588448589186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5039 % Double Excitation Contribution : 4.4961 % ||T1||/||T2|| : 4.6089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.686067 | | 3 2 | 1 2 | 79 | | 0.686067 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063178 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056032 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056032 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195452 Printed all double excitations greater than 0.042408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6825 % Double Excitation Contribution : 4.3175 % ||T1||/||T2|| : 4.7076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.684839 | | 3 2 | 1 2 | 79 | | -0.684839 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053248 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053248 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053248 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195635 Printed all double excitations greater than 0.041557 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.519749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519752 14.143177 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.421263406648450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5039 % Double Excitation Contribution : 4.4961 % ||T1||/||T2|| : 4.6089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.686067 | | 3 2 | 1 2 | 79 | | 0.686067 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063178 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056032 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056032 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195452 Printed all double excitations greater than 0.042408 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.550335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5092061921 13.8562053347 2 0.5243579600 14.2685059143 3 0.5501275607 14.9697324177 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.431809438007519 @@ 4 2 -459.416657670039228 @@ 4 3 -459.390888069419873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8733 % Double Excitation Contribution (+/-): 0.2054 % / 0.9212 % ||T1||/||T2|| : 9.3678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.691825 | | 3 2 | 1 2 | 79 | | 0.691825 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025485 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.021312 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.021312 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6603 % Double Excitation Contribution (+/-): 0.2259 % / 1.1138 % ||T1||/||T2|| : 8.5814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.696690 | | 3 2 | 1 2 | 79 | | -0.696690 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030744 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198656 Printed all double excitations greater than 0.023149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1283 % Double Excitation Contribution (+/-): 0.1451 % / 0.7265 % ||T1||/||T2|| : 10.6640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.689931 | | 3 2 | 2 2 | 80 | | 0.689932 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003824 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003824 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004846 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005258 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004846 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005258 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004145 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005228 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.007209 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.004146 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004997 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004171 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.014865 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007553 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.006023 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.003976 | | 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.004181 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004759 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.012577 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.006038 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008496 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004171 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.014865 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004759 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.012577 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007553 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.006038 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008496 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004145 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005228 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.007209 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.006023 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.004146 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.003976 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004997 | | 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.004181 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005747 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003903 | | 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.005333 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003903 | | 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.004822 | | 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | 0.007575 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.004747 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.004822 | | 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | -0.004846 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | 0.005986 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | 0.007575 | | 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | 0.008027 | | 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.004318 | | 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004855 | | 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.005333 | | 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | -0.006794 | | 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | 0.008027 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005511 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.004318 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004445 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005747 | | 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004855 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.007076 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.006261 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.004117 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.010447 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.004211 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.006043 | | 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.004637 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.005486 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004863 | | 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | 0.006032 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.007606 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.006180 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.005009 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.005088 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.003903 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.016464 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.005769 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006858 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.006138 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.003960 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003786 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004097 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004833 | | 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.004416 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005717 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | -0.004038 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003905 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005745 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009738 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.008038 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004620 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005716 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008291 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004861 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | -0.003888 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005073 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.009588 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.005484 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | 0.003787 | | 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | -0.004038 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.003903 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.007076 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.006261 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.004117 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.010447 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.004211 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.006043 | | 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.004637 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.005486 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.005769 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006858 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.006138 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.003960 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004863 | | 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | 0.006032 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.005484 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | 0.003787 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.005088 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005717 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008291 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003786 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004097 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004833 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005745 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.009738 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.008038 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004620 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005716 | | 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | -0.003888 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005073 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.009588 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.016464 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004861 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.007606 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003905 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.006180 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.005009 | | 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.004416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199126 Printed all double excitations greater than 0.003735 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= 0.550128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509206 13.856204 2 0.524358 14.268504 3 0.550128 14.969734 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.390888028387621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8733 % Double Excitation Contribution (+/-): 0.2054 % / 0.9212 % ||T1||/||T2|| : 9.3678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.691825 | | 3 2 | 1 2 | 79 | | 0.691825 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025485 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.021312 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.021312 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6603 % Double Excitation Contribution (+/-): 0.2259 % / 1.1138 % ||T1||/||T2|| : 8.5814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.696690 | | 3 2 | 1 2 | 79 | | -0.696690 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030744 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198656 Printed all double excitations greater than 0.023149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1283 % Double Excitation Contribution (+/-): 0.1451 % / 0.7265 % ||T1||/||T2|| : 10.6640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.689931 | | 3 2 | 2 2 | 80 | | 0.689932 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003824 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003824 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004846 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005258 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004846 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005258 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004145 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005228 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.007209 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.004146 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004997 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004171 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.014865 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007553 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.006023 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.003976 | | 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.004181 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004759 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.012577 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.006038 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008496 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004171 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.014865 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004759 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.012577 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007553 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.006038 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008496 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004145 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005228 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.007209 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.006023 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.004146 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.003976 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004997 | | 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.004181 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005747 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003903 | | 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.005333 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003903 | | 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.004822 | | 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | 0.007575 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.004747 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.004822 | | 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | -0.004846 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | 0.005986 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | 0.007575 | | 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | 0.008027 | | 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.004318 | | 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004855 | | 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.005333 | | 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | -0.006794 | | 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | 0.008027 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005511 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.004318 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004445 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005747 | | 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004855 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.007076 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.006261 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.004117 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.010447 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.004211 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.006043 | | 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.004637 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.005486 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004863 | | 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | 0.006032 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.007606 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.006180 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.005009 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.005088 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.003903 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.016464 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.005769 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006858 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.006138 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.003960 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003786 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004097 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004833 | | 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.004416 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005717 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | -0.004038 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003905 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005745 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009738 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.008038 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004620 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005716 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008291 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004861 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | -0.003888 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005073 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.009588 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.005484 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | 0.003787 | | 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | -0.004038 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.003903 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.007076 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.006261 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.004117 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.010447 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.004211 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.006043 | | 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.004637 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.005486 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.005769 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006858 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.006138 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.003960 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004863 | | 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | 0.006032 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.005484 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | 0.003787 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.005088 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005717 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008291 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003786 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004097 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004833 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005745 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.009738 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.008038 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004620 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005716 | | 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | -0.003888 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005073 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.009588 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.016464 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004861 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.007606 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003905 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.006180 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.005009 | | 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.004416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199126 Printed all double excitations greater than 0.003735 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= 0.524358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509230 13.856853 2 0.524386 14.269261 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.416629909905680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8751 % Double Excitation Contribution (+/-): 0.2051 % / 0.9198 % ||T1||/||T2|| : 9.3753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.691833 | | 3 2 | 1 2 | 79 | | 0.691833 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025448 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.021280 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.021280 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6625 % Double Excitation Contribution (+/-): 0.2256 % / 1.1120 % ||T1||/||T2|| : 8.5887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.696698 | | 3 2 | 1 2 | 79 | | -0.696698 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030711 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023130 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.509230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509226 13.856751 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.431789371264529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8751 % Double Excitation Contribution (+/-): 0.2051 % / 0.9198 % ||T1||/||T2|| : 9.3753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.691833 | | 3 2 | 1 2 | 79 | | 0.691833 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025448 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.021280 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.021280 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021212 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.5535996759 Total MP2 energy: -459.9159375737 Total CC2 energy: -459.9170805755 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5248563 | 14.28207 | 115192.652 | 97.67 | | ^1A1 | 2 | 0.5671418 | 15.43271 | 124473.229 | 96.94 | | ^1A1 | 3 | 0.5726499 | 15.58260 | 125682.114 | 95.74 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4918372 | 13.38357 | 107945.798 | 99.42 | | ^3A1 | 2 | 0.5129311 | 13.95757 | 112575.363 | 99.25 | | ^3A1 | 3 | 0.5219186 | 14.20213 | 114547.894 | 99.47 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3792499 | 10.31991 | 83235.729 | 96.97 | | ^1B1 | 2 | 0.4546654 | 12.37207 | 99787.510 | 97.38 | | ^1B1 | 3 | 0.5093205 | 13.85932 | 111782.925 | 97.15 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3692983 | 10.04912 | 81051.614 | 99.11 | | ^3B1 | 2 | 0.4211229 | 11.45934 | 92425.786 | 99.36 | | ^3B1 | 3 | 0.4953230 | 13.47842 | 108710.822 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3792499 | 10.31991 | 83235.729 | 96.97 | | ^1B2 | 2 | 0.4546654 | 12.37207 | 99787.510 | 97.38 | | ^1B2 | 3 | 0.5093205 | 13.85932 | 111782.925 | 97.15 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3692983 | 10.04912 | 81051.614 | 99.11 | | ^3B2 | 2 | 0.4211229 | 11.45934 | 92425.786 | 99.36 | | ^3B2 | 3 | 0.4953230 | 13.47842 | 108710.822 | 99.14 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5248564 | 14.28207 | 115192.663 | 97.17 | | ^1A2 | 2 | 0.5284647 | 14.38026 | 115984.597 | 97.31 | | ^1A2 | 3 | 0.5820718 | 15.83898 | 127749.994 | 97.67 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5129311 | 13.95757 | 112575.372 | 99.25 | | ^3A2 | 2 | 0.5296572 | 14.41271 | 116246.321 | 99.13 | | ^3A2 | 3 | 0.5544135 | 15.08636 | 121679.694 | 99.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.3922242297 2 ^1A1 -459.3499388080 3 ^1A1 -459.3444307249 1 ^3A1 -459.4252433267 2 ^3A1 -459.4041494769 3 ^3A1 -459.3951619629 1 ^1B1 -459.5378306858 2 ^1B1 -459.4624152210 3 ^1B1 -459.4077600880 1 ^3B1 -459.5477822475 2 ^3B1 -459.4959577041 3 ^3B1 -459.4217576222 1 ^1B2 -459.5378306858 2 ^1B2 -459.4624152210 3 ^1B2 -459.4077600880 1 ^3B2 -459.5477822475 2 ^3B2 -459.4959577041 3 ^3B2 -459.4217576222 1 ^1A2 -459.3922241811 2 ^1A2 -459.3886158619 3 ^1A2 -459.3350087667 1 ^3A2 -459.4041494364 2 ^3A2 -459.3874233597 3 ^3A2 -459.3626670921 Total SCF energy: -459.5535996759 Total RSTAR energy: -459.9170805755 Total CCSD energy: -459.9305150398 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5219773 | 14.20372 | 114560.767 | 96.86 | | ^1A1 | 2 | 0.5641018 | 15.34999 | 123806.028 | 95.16 | | ^1A1 | 3 | 0.5687637 | 15.47685 | 124829.195 | 95.03 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4905113 | 13.34749 | 107654.784 | 99.29 | | ^3A1 | 2 | 0.5109353 | 13.90326 | 112137.345 | 99.07 | | ^3A1 | 3 | 0.5186803 | 14.11401 | 113837.177 | 99.29 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3785382 | 10.30055 | 83079.529 | 96.36 | | ^1B1 | 2 | 0.4514928 | 12.28574 | 99091.222 | 96.46 | | ^1B1 | 3 | 0.5063385 | 13.77817 | 111128.463 | 96.23 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3683148 | 10.02236 | 80835.754 | 98.98 | | ^3B1 | 2 | 0.4183833 | 11.38479 | 91824.520 | 99.18 | | ^3B1 | 3 | 0.4931780 | 13.42006 | 108240.058 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3785382 | 10.30055 | 83079.529 | 96.36 | | ^1B2 | 2 | 0.4514928 | 12.28574 | 99091.222 | 96.46 | | ^1B2 | 3 | 0.5063385 | 13.77817 | 111128.463 | 96.23 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3683148 | 10.02236 | 80835.754 | 98.98 | | ^3B2 | 2 | 0.4183833 | 11.38479 | 91824.520 | 99.18 | | ^3B2 | 3 | 0.4931780 | 13.42006 | 108240.058 | 98.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5219772 | 14.20372 | 114560.763 | 96.24 | | ^1A2 | 2 | 0.5256157 | 14.30273 | 115359.301 | 96.44 | | ^1A2 | 3 | 0.5759831 | 15.67330 | 126413.687 | 96.46 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5109354 | 13.90326 | 112137.351 | 99.07 | | ^3A2 | 2 | 0.5262714 | 14.32057 | 115503.213 | 98.90 | | ^3A2 | 3 | 0.5503349 | 14.97537 | 120784.542 | 99.24 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.4085377719 2 ^1A1 -459.3664132654 3 ^1A1 -459.3617513707 1 ^3A1 -459.4400037482 2 ^3A1 -459.4195796967 3 ^3A1 -459.4118346914 1 ^1B1 -459.5519768511 2 ^1B1 -459.4790222098 3 ^1B1 -459.4241765031 1 ^3B1 -459.5622002428 2 ^3B1 -459.5121317380 3 ^3B1 -459.4373370414 1 ^1B2 -459.5519768511 2 ^1B2 -459.4790222098 3 ^1B2 -459.4241765031 1 ^3B2 -459.5622002428 2 ^3B2 -459.5121317380 3 ^3B2 -459.4373370414 1 ^1A2 -459.4085377935 2 ^1A2 -459.4048993870 3 ^1A2 -459.3545318954 1 ^3A2 -459.4195796697 2 ^3A2 -459.4042436749 3 ^3A2 -459.3801801689 Total SCF energy: -459.5535996759 Total RSTAR energy: -459.9305150398 Total CC3 energy: -459.9410156301 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5197538 | 14.14322 | 114072.772 | 96.28 | | ^1A1 | 2 | 0.5605418 | 15.25312 | 123024.700 | 93.73 | | ^1A1 | 3 | 0.5646089 | 15.36379 | 123917.329 | 93.83 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4897160 | 13.32585 | 107480.229 | 99.16 | | ^3A1 | 2 | 0.5092329 | 13.85693 | 111763.707 | 98.88 | | ^3A1 | 3 | 0.5184147 | 14.10678 | 113778.865 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3760519 | 10.23289 | 82533.861 | 95.57 | | ^1B1 | 2 | 0.4496406 | 12.23534 | 98684.702 | 95.86 | | ^1B1 | 3 | 0.5040574 | 13.71610 | 110627.802 | 95.49 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3664464 | 9.97151 | 80425.697 | 98.75 | | ^3B1 | 2 | 0.4176396 | 11.36455 | 91661.291 | 99.04 | | ^3B1 | 3 | 0.4912825 | 13.36848 | 107824.034 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3760519 | 10.23289 | 82533.861 | 95.57 | | ^1B2 | 2 | 0.4496406 | 12.23534 | 98684.702 | 95.86 | | ^1B2 | 3 | 0.5040574 | 13.71610 | 110627.802 | 95.49 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3664464 | 9.97151 | 80425.697 | 98.75 | | ^3B2 | 2 | 0.4176396 | 11.36455 | 91661.291 | 99.04 | | ^3B2 | 3 | 0.4912825 | 13.36848 | 107824.034 | 98.73 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5197522 | 14.14318 | 114072.427 | 95.50 | | ^1A2 | 2 | 0.5234272 | 14.24318 | 114878.987 | 95.68 | | ^1A2 | 3 | 0.5750086 | 15.64678 | 126199.793 | 95.98 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5092263 | 13.85675 | 111762.244 | 98.88 | | ^3A2 | 2 | 0.5243857 | 14.26926 | 115089.362 | 98.66 | | ^3A2 | 3 | 0.5501276 | 14.96973 | 120739.051 | 99.13 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.4212618335 2 ^1A1 -459.3804738470 3 ^1A1 -459.3764067320 1 ^3A1 -459.4512996671 2 ^3A1 -459.4317827058 3 ^3A1 -459.4226009709 1 ^1B1 -459.5649636880 2 ^1B1 -459.4913750393 3 ^1B1 -459.4369582733 1 ^3B1 -459.5745691882 2 ^3B1 -459.5233760547 3 ^3B1 -459.4497331786 1 ^1B2 -459.5649636880 2 ^1B2 -459.4913750393 3 ^1B2 -459.4369582733 1 ^3B2 -459.5745691882 2 ^3B2 -459.5233760547 3 ^3B2 -459.4497331786 1 ^1A2 -459.4212634066 2 ^1A2 -459.4175884486 3 ^1A2 -459.3660070574 1 ^3A2 -459.4317893713 2 ^3A2 -459.4166299099 3 ^3A2 -459.3908880284 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 39456.053 10783.874 Date and time (Linux) : Wed Jan 22 22:05:19 2020 Host name : nazare074.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 hours 57 minutes 40 seconds Total wall time used in DALTON: 2 hours 59 minutes 45 seconds Date and time (Linux) : Wed Jan 22 22:05:19 2020 Host name : nazare074.cluster