************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 18:03:55 2020 Host name : nazare095.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 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 0.20 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 2.91 seconds Total CPU time used in HERMIT: 3.45 seconds Total wall time used in HERMIT: 0.88 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 18:03:56 2020 Host name : nazare095.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.87 seconds WALL time used in FORMSUP is 0.29 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 : 1.655 0.486 .-----------------------------------. | --- 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 18:03:57 2020 Host name : nazare095.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0001 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 : 1.75 seconds Total wall time used in SIRIUS : 0.51 seconds Date and time (Linux) : Wed Jan 22 18:03:57 2020 Host name : nazare095.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8020 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5702 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0487 Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0257 Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0257 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster MP2 energy : -459.7778034238056080 Iter. 1: Coupled cluster CC2 energy : -459.7777812059394478 Iter. 2: Coupled cluster CC2 energy : -459.7782811495209216 Iter. 3: Coupled cluster CC2 energy : -459.7783439465390529 Iter. 4: Coupled cluster CC2 energy : -459.7783386932402436 Iter. 5: Coupled cluster CC2 energy : -459.7783384978952199 Iter. 6: Coupled cluster CC2 energy : -459.7783386987625249 Iter. 7: Coupled cluster CC2 energy : -459.7783386869219271 Iter. 8: Coupled cluster CC2 energy : -459.7783386854168839 CC2 energy converged to within 0.10D-07 is -459.778338685417 Final 2-norm of the CC vector function: 4.83819788D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.5535996759 Total MP2 energy: -459.7778034238 Total CC2 energy: -459.7783386854 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 44 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5250004896 14.2859900342 2 0.5673566187 15.4385589347 3 0.5737045856 15.6112959011 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.253338195771335 @@ 1 2 -459.210982066748045 @@ 1 3 -459.204634099840860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6926 % Double Excitation Contribution : 2.3074 % ||T1||/||T2|| : 6.5068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.694135 | | 3 3 | 1 1 | 110 | | -0.694135 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.047679 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.047679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197679 Printed all double excitations greater than 0.030380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9954 % Double Excitation Contribution : 3.0046 % ||T1||/||T2|| : 5.6817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.529399 | | 2 2 | 1 1 | 87 | | 0.557396 | | 3 3 | 1 1 | 110 | | 0.557396 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.036187 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.036187 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.040882 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | -0.063233 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.040882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.196972 Printed all double excitations greater than 0.034668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7303 % Double Excitation Contribution : 4.2697 % ||T1||/||T2|| : 4.7350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.811662 | | 2 2 | 1 1 | 87 | | -0.350179 | | 3 3 | 1 1 | 110 | | -0.350179 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.050872 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.050872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.195684 Printed all double excitations greater than 0.041327 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 44 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4915907083 13.3768636389 2 0.5129406115 13.9578240567 3 0.5219248008 14.2022962842 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.286747977068785 @@ 1 2 -459.265398073907420 @@ 1 3 -459.256413884582628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4328 % Double Excitation Contribution (+/-): 0.2302 % / 0.3370 % ||T1||/||T2|| : 13.2404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.668173 | | 3 3 | 1 1 | 110 | | 0.668173 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.028690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.199432 Printed all double excitations greater than 0.015062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2549 % Double Excitation Contribution (+/-): 0.1825 % / 0.5626 % ||T1||/||T2|| : 11.5418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.693808 | | 3 3 | 1 1 | 110 | | 0.693808 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.036065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4830 % Double Excitation Contribution (+/-): 0.1540 % / 0.3630 % ||T1||/||T2|| : 13.8713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | 0.665713 | | 3 3 | 2 1 | 111 | | 0.665713 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004498 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.003506 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.003166 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | -0.004679 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.006188 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.003355 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.003252 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.002986 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | -0.005832 | | 2 1 2 1 | 5 2 1 2 | 91 45 | (+) 4140 | -0.003226 | | 2 1 2 1 | 5 2 1 2 | 91 45 | (-) 4140 | 0.003084 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | 0.004330 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.003926 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.004181 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003397 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.004346 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (+) 3875 | 0.003099 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.003372 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.004528 | | 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | 0.003624 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.003643 | | 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | 0.003348 | | 2 1 2 1 | 2 11 1 2 | 88 54 | (+) 3882 | -0.003037 | | 2 1 2 1 | 2 12 1 2 | 88 55 | (+) 3883 | 0.002931 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004498 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.003506 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.003166 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | 0.004679 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.006188 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.003355 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.003252 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.002986 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | -0.005832 | | 3 1 3 1 | 5 2 1 2 | 114 45 | (+) 6486 | -0.003226 | | 3 1 3 1 | 5 2 1 2 | 114 45 | (-) 6486 | 0.003084 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | 0.004330 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.003926 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.004181 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003397 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.004346 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (+) 6152 | -0.003099 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.003372 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.004528 | | 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | 0.003624 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.003643 | | 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | 0.003348 | | 3 1 3 1 | 2 11 1 2 | 111 54 | (+) 6159 | 0.003037 | | 3 1 3 1 | 2 12 1 2 | 111 55 | (+) 6160 | 0.002931 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.009915 | | 2 2 2 2 | 4 1 1 1 | 90 87 | (-) 4092 | 0.002930 | | 2 2 2 2 | 5 1 1 1 | 91 87 | (-) 4182 | -0.003311 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.004973 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.007360 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.004676 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.007205 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004737 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (-) 6528 | -0.003012 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.004676 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.007205 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.007012 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | 0.003272 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | 0.003972 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.004599 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.007012 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | 0.003272 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | -0.003972 | | 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003638 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004737 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (-) 6086 | 0.003012 | | 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003638 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.004599 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.009915 | | 3 3 3 3 | 4 1 1 1 | 113 110 | (-) 6438 | 0.002930 | | 3 3 3 3 | 5 1 1 1 | 114 110 | (-) 6551 | -0.003311 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.004973 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.003734 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | 0.004178 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.004372 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | -0.003274 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.004588 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.010747 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.003059 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.005156 | | 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | -0.007586 | | 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.003262 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | 0.004228 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.006868 | | 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.003348 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004679 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.010747 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.005156 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (+) 12808 | 0.003099 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | 0.007586 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | -0.004228 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (+) 12989 | -0.003037 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.006868 | | 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | -0.003705 | | 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | -0.010210 | | 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003351 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.010210 | | 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003351 | | 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003705 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.003734 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | 0.004178 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.004372 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004679 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.010747 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.005156 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (+) 14934 | 0.003099 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | 0.007586 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | -0.004228 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (+) 15029 | -0.003037 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.006868 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | -0.003274 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.004588 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.010747 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.003059 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.005156 | | 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | 0.007586 | | 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.003262 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | -0.004228 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.006868 | | 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.003348 | | 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003705 | | 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | -0.003705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.002876 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3793182635 10.3217750065 2 0.4549071298 12.3786526900 3 0.5095926463 13.8667212903 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.399020421896239 @@ 2 2 -459.323431555572483 @@ 2 3 -459.268746039069413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9909 % Double Excitation Contribution : 3.0091 % ||T1||/||T2|| : 5.6774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.965076 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.077125 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.058030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196968 Printed all double excitations greater than 0.034694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3951 % Double Excitation Contribution : 2.6049 % ||T1||/||T2|| : 6.1146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.840574 | | 1 2 | 3 1 | 49 | | -0.433014 | | 1 2 | 5 1 | 51 | | -0.207614 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.041224 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.043500 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.051984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197378 Printed all double excitations greater than 0.032280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1770 % Double Excitation Contribution : 2.8230 % ||T1||/||T2|| : 5.8671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.486017 | | 1 2 | 3 1 | 49 | | 0.815806 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.035236 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.052329 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | -0.034709 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.042339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.197157 Printed all double excitations greater than 0.033604 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3692866211 10.0488001305 2 0.4211409912 11.4598293181 3 0.4954671208 13.4823461861 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.409052064312618 @@ 2 2 -459.357197694216211 @@ 2 3 -459.282871564666209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1216 % Double Excitation Contribution (+/-): 0.2399 % / 0.6385 % ||T1||/||T2|| : 10.6226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.955844 | | 1 2 | 3 1 | 49 | | -0.238832 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.030073 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.021600 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.028194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199120 Printed all double excitations greater than 0.018745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3700 % Double Excitation Contribution (+/-): 0.1534 % / 0.4766 % ||T1||/||T2|| : 12.5589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.703052 | | 1 2 | 3 1 | 49 | | -0.582703 | | 1 2 | 5 1 | 51 | | -0.310705 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.019200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.199369 Printed all double excitations greater than 0.015875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1532 % Double Excitation Contribution (+/-): 0.2213 % / 0.6255 % ||T1||/||T2|| : 10.8209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.673282 | | 1 2 | 3 1 | 49 | | 0.685498 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.019292 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.021854 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.025091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.199151 Printed all double excitations greater than 0.018404 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3793182635 10.3217750065 2 0.4549071298 12.3786526900 3 0.5095926463 13.8667212903 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.399020421896296 @@ 3 2 -459.323431555572597 @@ 3 3 -459.268746039069356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9909 % Double Excitation Contribution : 3.0091 % ||T1||/||T2|| : 5.6774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.965076 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.058030 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.077125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196968 Printed all double excitations greater than 0.034694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3951 % Double Excitation Contribution : 2.6049 % ||T1||/||T2|| : 6.1146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.840574 | | 1 3 | 3 1 | 60 | | -0.433014 | | 1 3 | 5 1 | 62 | | -0.207614 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.043500 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.041224 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.051984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197378 Printed all double excitations greater than 0.032280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1770 % Double Excitation Contribution : 2.8230 % ||T1||/||T2|| : 5.8671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.486017 | | 1 3 | 3 1 | 60 | | 0.815806 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.035236 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.042339 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | -0.034709 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.052329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.197157 Printed all double excitations greater than 0.033604 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3692866211 10.0488001305 2 0.4211409912 11.4598293181 3 0.4954671208 13.4823461862 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.409052064312675 @@ 3 2 -459.357197694216154 @@ 3 3 -459.282871564666209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1216 % Double Excitation Contribution (+/-): 0.2399 % / 0.6385 % ||T1||/||T2|| : 10.6226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.955844 | | 1 3 | 3 1 | 60 | | -0.238832 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.028194 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.030073 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.021600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199120 Printed all double excitations greater than 0.018745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3700 % Double Excitation Contribution (+/-): 0.1534 % / 0.4766 % ||T1||/||T2|| : 12.5589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.703052 | | 1 3 | 3 1 | 60 | | -0.582703 | | 1 3 | 5 1 | 62 | | -0.310705 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.019200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.199369 Printed all double excitations greater than 0.015875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1532 % Double Excitation Contribution (+/-): 0.2213 % / 0.6255 % ||T1||/||T2|| : 10.8209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.673282 | | 1 3 | 3 1 | 60 | | 0.685498 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.021854 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.025091 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.019292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.199151 Printed all double excitations greater than 0.018404 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5250006585 14.2859946297 2 0.5286092543 14.3841895164 3 0.5824543360 15.8493887209 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.253338026890106 @@ 4 2 -459.249729431090486 @@ 4 3 -459.195884349443929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1919 % Double Excitation Contribution : 2.8081 % ||T1||/||T2|| : 5.8831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.692352 | | 3 2 | 1 1 | 23 | | 0.692356 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.044784 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.050322 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.044784 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.050322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197172 Printed all double excitations greater than 0.033515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3335 % Double Excitation Contribution : 2.6665 % ||T1||/||T2|| : 6.0417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.691336 | | 3 2 | 1 1 | 23 | | -0.691331 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.042082 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.042082 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.042082 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.042082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197315 Printed all double excitations greater than 0.032659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6923 % Double Excitation Contribution : 2.3077 % ||T1||/||T2|| : 6.5064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.691979 | | 3 2 | 2 1 | 24 | | -0.691961 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007236 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007236 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.009431 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.008849 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.009431 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.008849 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.008422 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.023463 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.011879 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.011200 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.008542 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.011156 | | 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.018586 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.007568 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.008692 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.014405 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.023463 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.011200 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.018586 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.008692 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.014405 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.023463 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.018589 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.011201 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.008692 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.014405 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.008542 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.008423 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.011156 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.023463 | | 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.018588 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.011879 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.007568 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.011201 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.008692 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.014405 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.008502 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.012718 | | 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.008504 | | 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.008503 | | 4 1 2 2 | 8 15 1 1 | 54 61 | 6054 | -0.012718 | | 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | -0.007836 | | 4 1 2 2 | 4 19 1 1 | 50 65 | 6450 | -0.012718 | | 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | 0.007837 | | 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | 0.007705 | | 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | 0.007705 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.007837 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.007837 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.008505 | | 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | 0.007705 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.012719 | | 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | -0.007705 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.012140 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.007225 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.009903 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.007785 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.012943 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.009222 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.008507 | | 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.009842 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.016555 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008079 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.011317 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.008973 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.013008 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.008251 | | 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | 0.007457 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.012141 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.007225 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.011177 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.007955 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.011175 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.008855 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.007954 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.013008 | | 3 1 2 1 | 22 13 1 2 | 44 56 | 13784 | -0.007373 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.011175 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.007954 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.012140 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.011220 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.006859 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.007225 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.021517 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.011226 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.011176 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.013008 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.010934 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.009962 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.007973 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.013008 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.011833 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.008856 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.007955 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.011834 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.012140 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.011221 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.006859 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.007225 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.012944 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.009222 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.013008 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.016556 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.011317 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.008973 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.013008 | | 3 2 2 2 | 21 15 1 1 | 43 101 | 16843 | 0.007373 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.009904 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.011176 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.021518 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.011226 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.011176 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.013008 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.007785 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.008507 | | 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.009842 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.010934 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008079 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.009962 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.007973 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.013008 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.008251 | | 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | -0.007457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197679 Printed all double excitations greater than 0.006076 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5129408997 13.9578318998 2 0.5298048279 14.4167227279 3 0.5545379519 15.0897452672 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.265397785678090 @@ 4 2 -459.248533857532493 @@ 4 3 -459.223800733551570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2549 % Double Excitation Contribution (+/-): 0.1825 % / 0.5625 % ||T1||/||T2|| : 11.5420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.693806 | | 3 2 | 1 1 | 23 | | 0.693807 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.019400 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.019400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1430 % Double Excitation Contribution (+/-): 0.1925 % / 0.6645 % ||T1||/||T2|| : 10.7558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.698580 | | 3 2 | 1 1 | 23 | | -0.698577 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024106 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.018515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4651 % Double Excitation Contribution (+/-): 0.1198 % / 0.4150 % ||T1||/||T2|| : 13.6367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.691026 | | 3 2 | 2 1 | 24 | | 0.691009 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003652 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003652 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004632 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.004322 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004633 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.004322 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.003138 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004261 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.006324 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.003005 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.004042 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.005177 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.003441 | | 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | -0.003270 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004290 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.010918 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.005380 | | 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.003396 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004159 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.007901 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.004124 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.006404 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004291 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.010918 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004159 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.007901 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.005381 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.004124 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.006404 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.003138 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004261 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.006324 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.005177 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.003005 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.003441 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.004042 | | 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | -0.003270 | | 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.003396 | | 4 1 2 2 | 8 1 1 1 | 54 47 | (-) 4654 | 0.003228 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005059 | | 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.004858 | | 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | -0.003012 | | 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | 0.004522 | | 4 1 2 2 | 11 14 1 1 | 57 60 | (-) 5957 | -0.002941 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | -0.003791 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | -0.003012 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | 0.004645 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | 0.004521 | | 4 1 2 2 | 8 15 1 1 | 54 61 | (-) 6054 | 0.006136 | | 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.003835 | | 4 1 2 2 | 4 19 1 1 | 50 65 | (+) 6450 | -0.006327 | | 4 1 2 2 | 4 19 1 1 | 50 65 | (-) 6450 | 0.006136 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004823 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (-) 6749 | -0.002941 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.003835 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.004035 | | 4 1 2 2 | 4 24 1 1 | 50 70 | (+) 6950 | 0.003259 | | 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.003866 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003634 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003634 | | 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.003866 | | 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.004858 | | 1 1 3 2 | 33 19 1 1 | 90 65 | (-) 6490 | -0.003228 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005059 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.004715 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.005248 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.006175 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.004135 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.003734 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.004468 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.003404 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.004040 | | 4 1 1 1 | 9 5 2 2 | 20 48 | (+) 13216 | -0.003078 | | 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | 0.004729 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.006476 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003323 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.003872 | | 4 1 1 1 | 4 9 2 2 | 15 52 | (+) 13483 | 0.003000 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005579 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.004427 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (+) 13742 | -0.003155 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004022 | | 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.003630 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005638 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003575 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.003291 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.005459 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.004338 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | 0.003045 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (+) 13090 | 0.003008 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.003904 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.006399 | | 3 1 2 1 | 2 4 1 2 | 24 47 | (+) 13152 | -0.003342 | | 3 1 2 1 | 22 13 1 2 | 44 56 | (-) 13784 | -0.003395 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.003047 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | -0.005359 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.005969 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.005482 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.003351 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.003571 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.010747 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | -0.004012 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.005169 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.004382 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | -0.005011 | | 2 1 3 1 | 6 9 1 2 | 51 52 | (-) 13519 | -0.003972 | | 2 1 3 1 | 9 9 1 2 | 54 52 | (-) 13522 | 0.003199 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004550 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.004338 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | 0.003045 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (+) 16126 | -0.003009 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.003905 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (+) 16820 | 0.003342 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004550 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | 0.005360 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.005969 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.005482 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.003351 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.003571 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005639 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.006175 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.004468 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.006400 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.004135 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.006476 | | 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.003734 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003575 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005579 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.004427 | | 3 2 2 2 | 21 15 1 1 | 43 101 | (-) 16843 | -0.003396 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.003046 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.004715 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.005249 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.003291 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.005460 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.010748 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | -0.004012 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.005169 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.004382 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.003404 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.004040 | | 2 2 3 2 | 19 6 1 1 | 64 92 | (+) 16252 | -0.003078 | | 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | 0.004729 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | -0.005011 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003323 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.003872 | | 2 2 3 2 | 14 10 1 1 | 59 96 | (+) 16519 | 0.003000 | | 2 2 3 2 | 5 11 1 1 | 50 97 | (-) 16578 | -0.003972 | | 2 2 3 2 | 8 11 1 1 | 53 97 | (-) 16581 | 0.003199 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (+) 16778 | -0.003155 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004022 | | 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.003630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.002925 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -459.7783386854168839 Iter. 1: Coupled cluster CCSD energy : -459.7920886188560985 Iter. 2: Coupled cluster CCSD energy : -459.7960989002964425 Iter. 3: Coupled cluster CCSD energy : -459.7961009460164519 Iter. 4: Coupled cluster CCSD energy : -459.7960847199293539 Iter. 5: Coupled cluster CCSD energy : -459.7960838682946587 Iter. 6: Coupled cluster CCSD energy : -459.7960838053865018 Iter. 7: Coupled cluster CCSD energy : -459.7960842452648649 Iter. 8: Coupled cluster CCSD energy : -459.7960842336033238 Iter. 9: Coupled cluster CCSD energy : -459.7960842284140881 CCSD energy converged to within 0.10D-07 is -459.796084228414 Final 2-norm of the CC vector function: 3.66895420D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.5535996759 Total RSTAR energy: -459.7783386854 Total CCSD energy: -459.7960842284 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5219228506 14.2022432165 2 0.5638279226 15.3425382300 3 0.5685795845 15.4718375268 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.274161377780729 @@ 1 2 -459.232256305819135 @@ 1 3 -459.227504643949374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7825 % Double Excitation Contribution : 3.2175 % ||T1||/||T2|| : 5.4845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.690641 | | 3 3 | 1 1 | 110 | | -0.690641 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.054079 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.054079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196756 Printed all double excitations greater than 0.035875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0283 % Double Excitation Contribution : 4.9717 % ||T1||/||T2|| : 4.3719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.813358 | | 2 2 | 1 1 | 87 | | 0.336307 | | 3 3 | 1 1 | 110 | | 0.336307 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.048928 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.053987 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.047232 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.053987 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.047232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.194965 Printed all double excitations greater than 0.044595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8503 % Double Excitation Contribution : 5.1497 % ||T1||/||T2|| : 4.2917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.500843 | | 1 1 | 2 2 | 45 | | -0.253326 | | 2 2 | 1 1 | 87 | | -0.553680 | | 3 3 | 1 1 | 110 | | -0.553680 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.062627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.194782 Printed all double excitations greater than 0.045386 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4904239359 13.3451141462 2 0.5109090660 13.9025428922 3 0.5190085620 14.1229413898 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.305660292488938 @@ 1 2 -459.285175162379915 @@ 1 3 -459.277075666380426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2813 % Double Excitation Contribution (+/-): 0.2722 % / 0.4465 % ||T1||/||T2|| : 11.7536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.665206 | | 3 3 | 1 1 | 110 | | 0.665206 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.032002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.016955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0533 % Double Excitation Contribution (+/-): 0.1704 % / 0.7762 % ||T1||/||T2|| : 10.2291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.692182 | | 3 3 | 1 1 | 110 | | 0.692182 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.040197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2801 % Double Excitation Contribution (+/-): 0.1699 % / 0.5501 % ||T1||/||T2|| : 11.7432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | 0.662397 | | 3 3 | 2 1 | 111 | | 0.662397 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.003704 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004127 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.004801 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004070 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | -0.004481 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.007779 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004197 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.003835 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | -0.007107 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | 0.003990 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | 0.004963 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.004176 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.005024 | | 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | 0.003623 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003649 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005428 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.003843 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.005450 | | 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | 0.004291 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.004596 | | 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | 0.003592 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.003704 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004127 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.004801 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004070 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | 0.004481 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.007779 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004197 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.003835 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | -0.007107 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | 0.003990 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | 0.004963 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.004176 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.005024 | | 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | 0.003623 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003649 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005428 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.003843 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.005450 | | 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | 0.004291 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.004596 | | 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | 0.003592 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.013003 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.006010 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.008497 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.005859 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.008256 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004613 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.005859 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.008256 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.007589 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | 0.004223 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.005005 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.007589 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | -0.004223 | | 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003777 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004613 | | 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003777 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.005005 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.013003 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.006010 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.003868 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | 0.004117 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.005215 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | -0.004265 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.005436 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.013201 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.004112 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.006858 | | 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | 0.003402 | | 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | -0.010451 | | 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.003772 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | 0.005726 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.008484 | | 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.004258 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004481 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.013201 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.006858 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | 0.010451 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | -0.005726 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.008484 | | 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | -0.003871 | | 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | -0.010772 | | 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003659 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.010772 | | 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003659 | | 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003871 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.003868 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | 0.004117 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.005215 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004481 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.013201 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.006858 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | 0.010451 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | -0.005726 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.008484 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | -0.004265 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.005436 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.013201 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.004112 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.006858 | | 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | 0.003402 | | 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | 0.010451 | | 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.003772 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | -0.005726 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.008484 | | 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.004258 | | 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003871 | | 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | -0.003871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.003394 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3783987752 10.2967544560 2 0.4517635727 12.2931121484 3 0.5064024780 13.7799123933 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.417685453233048 @@ 2 2 -459.344320655728552 @@ 2 3 -459.289681750428883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2808 % Double Excitation Contribution : 3.7192 % ||T1||/||T2|| : 5.0880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.959641 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.081963 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.057876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.196246 Printed all double excitations greater than 0.038570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3782 % Double Excitation Contribution : 3.6218 % ||T1||/||T2|| : 5.1585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.827060 | | 1 2 | 3 1 | 49 | | -0.441453 | | 1 2 | 5 1 | 51 | | -0.214201 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.041430 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.047158 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.056979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196345 Printed all double excitations greater than 0.038062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1296 % Double Excitation Contribution : 3.8704 % ||T1||/||T2|| : 4.9837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.496814 | | 1 2 | 3 1 | 49 | | 0.800986 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.060044 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.046202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.196091 Printed all double excitations greater than 0.039347 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3681843046 10.0188045722 2 0.4187055085 11.3935564629 3 0.4932028317 13.4207317473 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.427899923827340 @@ 2 2 -459.377378719902936 @@ 2 3 -459.302881396695057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9607 % Double Excitation Contribution (+/-): 0.2260 % / 0.8133 % ||T1||/||T2|| : 9.7581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.952302 | | 1 2 | 3 1 | 49 | | -0.248156 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.032456 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.020725 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.029142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1613 % Double Excitation Contribution (+/-): 0.1545 % / 0.6841 % ||T1||/||T2|| : 10.8738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.697938 | | 1 2 | 3 1 | 49 | | -0.582705 | | 1 2 | 5 1 | 51 | | -0.315410 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.021722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.018316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9403 % Double Excitation Contribution (+/-): 0.2132 % / 0.8466 % ||T1||/||T2|| : 9.6625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.675549 | | 1 2 | 3 1 | 49 | | 0.680030 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.023132 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.027413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020589 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3783987752 10.2967544560 2 0.4517635727 12.2931121484 3 0.5064024780 13.7799123933 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.417685453233389 @@ 3 2 -459.344320655728836 @@ 3 3 -459.289681750429622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2808 % Double Excitation Contribution : 3.7192 % ||T1||/||T2|| : 5.0880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.959641 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.057876 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.081963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.196246 Printed all double excitations greater than 0.038570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3782 % Double Excitation Contribution : 3.6218 % ||T1||/||T2|| : 5.1585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.827060 | | 1 3 | 3 1 | 60 | | -0.441453 | | 1 3 | 5 1 | 62 | | -0.214201 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.047158 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.041430 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.056979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196345 Printed all double excitations greater than 0.038062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1296 % Double Excitation Contribution : 3.8704 % ||T1||/||T2|| : 4.9837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.496814 | | 1 3 | 3 1 | 60 | | 0.800986 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.046202 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.060044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.196091 Printed all double excitations greater than 0.039347 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3681843046 10.0188045722 2 0.4187055085 11.3935564629 3 0.4932028317 13.4207317473 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.427899923827624 @@ 3 2 -459.377378719903675 @@ 3 3 -459.302881396695398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9607 % Double Excitation Contribution (+/-): 0.2260 % / 0.8133 % ||T1||/||T2|| : 9.7581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.952302 | | 1 3 | 3 1 | 60 | | -0.248156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.029142 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.032456 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.020725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1613 % Double Excitation Contribution (+/-): 0.1545 % / 0.6841 % ||T1||/||T2|| : 10.8738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.697938 | | 1 3 | 3 1 | 60 | | -0.582705 | | 1 3 | 5 1 | 62 | | -0.315410 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.021722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.018316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9403 % Double Excitation Contribution (+/-): 0.2132 % / 0.8466 % ||T1||/||T2|| : 9.6625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.675549 | | 1 3 | 3 1 | 60 | | 0.680030 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.023132 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.027413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020589 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5219225968 14.2022363100 2 0.5255733273 14.3015777396 3 0.5764065217 15.6848193234 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.274161631589720 @@ 4 2 -459.270510901117859 @@ 4 3 -459.219677706702100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1389 % Double Excitation Contribution : 3.8611 % ||T1||/||T2|| : 4.9899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.688341 | | 3 2 | 1 1 | 23 | | 0.688341 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.049298 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.058500 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.049298 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.058500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196101 Printed all double excitations greater than 0.039300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3436 % Double Excitation Contribution : 3.6564 % ||T1||/||T2|| : 5.1331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.687083 | | 3 2 | 1 1 | 23 | | -0.687083 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.046357 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.046357 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.046357 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.046357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196310 Printed all double excitations greater than 0.038244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3776 % Double Excitation Contribution : 3.6224 % ||T1||/||T2|| : 5.1581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.686675 | | 3 2 | 2 1 | 24 | | -0.686658 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.008780 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010269 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.008780 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010269 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.010183 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.028294 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.015754 | | 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | 0.008253 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.014806 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.011628 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.014545 | | 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.025075 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.011700 | | 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | -0.007770 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.011895 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.017375 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.028294 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.014806 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.025075 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.011895 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.017375 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.028294 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.025075 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.014807 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.011895 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.017375 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.011629 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.010183 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.014546 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.028294 | | 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.025075 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.015755 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.011700 | | 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | 0.007770 | | 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | -0.008253 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.014807 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.011895 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.017375 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.012581 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.014709 | | 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.012582 | | 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.012582 | | 4 1 2 2 | 8 15 1 1 | 54 61 | 6054 | -0.014709 | | 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | -0.007906 | | 4 1 2 2 | 4 19 1 1 | 50 65 | 6450 | -0.014709 | | 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | 0.007906 | | 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | 0.009130 | | 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | 0.009130 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.007906 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.007906 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.012582 | | 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | 0.009130 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.014709 | | 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | -0.009130 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.017731 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.010921 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.013010 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.011677 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.013928 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.009295 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.008899 | | 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.011083 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.018770 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.011541 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.009374 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018363 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.008927 | | 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | 0.008249 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.017731 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.010921 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.018714 | | 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.008757 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.010243 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.018714 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.007971 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.011347 | | 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | -0.008756 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.010243 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018363 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.018714 | | 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.008757 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.010243 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.010220 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.017731 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.015044 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.008885 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.010921 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.029731 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.015632 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.013791 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018363 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.010315 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.008248 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.008134 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018363 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013436 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.011348 | | 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | -0.008757 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.010243 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013436 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.017731 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.015044 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.008885 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.010921 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.013929 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.009295 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018363 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.018770 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.011541 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.009374 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018363 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.010220 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.013010 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.018714 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.007971 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.029732 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.015633 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.013791 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018363 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.011678 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.008899 | | 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.011084 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.010315 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.008248 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.008135 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018363 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.008927 | | 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | -0.008249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196344 Printed all double excitations greater than 0.007613 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5109097367 13.9025611408 2 0.5262425612 14.3197885213 3 0.5507963393 14.9879308092 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.285174491756607 @@ 4 2 -459.269841667183698 @@ 4 3 -459.245287889150177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0534 % Double Excitation Contribution (+/-): 0.1705 % / 0.7761 % ||T1||/||T2|| : 10.2294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.692180 | | 3 2 | 1 1 | 23 | | 0.692179 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.021960 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.021960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8715 % Double Excitation Contribution (+/-): 0.1846 % / 0.9439 % ||T1||/||T2|| : 9.3603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.697401 | | 3 2 | 1 1 | 23 | | -0.697401 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.028121 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.028121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2230 % Double Excitation Contribution (+/-): 0.1253 % / 0.6517 % ||T1||/||T2|| : 11.3003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.689691 | | 3 2 | 2 1 | 24 | | 0.689680 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003864 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003864 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004822 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005274 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004822 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005274 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004023 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004879 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.006951 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.004096 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.004981 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.005581 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.003669 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004086 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.014178 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.007454 | | 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.004071 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004537 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.011742 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.005920 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.008223 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004087 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.014178 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004537 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.011742 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.007454 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.005920 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.008223 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004023 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004879 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.006951 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.005581 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.004096 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.003669 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.004981 | | 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.004071 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005551 | | 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.005086 | | 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | -0.004182 | | 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | 0.006806 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | -0.003969 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | -0.004182 | | 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | -0.004064 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | 0.005245 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | 0.006806 | | 4 1 2 2 | 8 15 1 1 | 54 61 | (-) 6054 | 0.007470 | | 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.004193 | | 4 1 2 2 | 4 19 1 1 | 50 65 | (+) 6450 | -0.006197 | | 4 1 2 2 | 4 19 1 1 | 50 65 | (-) 6450 | 0.007470 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005180 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.004193 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.004268 | | 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.004725 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003728 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003728 | | 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.004725 | | 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.005086 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005551 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.006308 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.005564 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.003839 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.007228 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.004473 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (-) 13148 | -0.003649 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.004737 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.004515 | | 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | 0.005629 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.007011 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003540 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.003909 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005866 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.004820 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004713 | | 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.004272 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.004783 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | -0.003616 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003615 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.003882 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.009617 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.004054 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.005660 | | 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | -0.004432 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.005304 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.009319 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | -0.005529 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.009148 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.007611 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004476 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.005515 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.014824 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | -0.005360 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006528 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.005943 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | -0.005128 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | 0.003745 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004878 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.005660 | | 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | 0.004432 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.005304 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004878 | | 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | -0.003616 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | 0.005529 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.009148 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.007611 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004476 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.005515 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.004783 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.007228 | | 3 2 2 2 | 19 5 1 1 | 41 91 | (-) 16161 | -0.003649 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.004737 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.009319 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.004473 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.007011 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003615 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005866 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.004820 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.006308 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.005564 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.003882 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.009617 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.004054 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.014824 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | -0.005360 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006528 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.005943 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.003839 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.004515 | | 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | 0.005629 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | -0.005128 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003540 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.003909 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | 0.003745 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004713 | | 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.004272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199221 Printed all double excitations greater than 0.003526 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -459.7960842284140881 Iter. 1: Coupled cluster CC3 energy : -459.8044899911420771 Iter. 2: Coupled cluster CC3 energy : -459.8049565346210557 Iter. 3: Coupled cluster CC3 energy : -459.8050564408151786 Iter. 4: Coupled cluster CC3 energy : -459.8050578164051103 Iter. 5: Coupled cluster CC3 energy : -459.8050560718248789 Iter. 6: Coupled cluster CC3 energy : -459.8050563517315368 Iter. 7: Coupled cluster CC3 energy : -459.8050564221594527 Iter. 8: Coupled cluster CC3 energy : -459.8050564272710972 CC3 energy converged to within 0.10D-07 is -459.805056427271 Final 2-norm of the CC vector function: 4.82793880D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.5535996759 Total RSTAR energy: -459.7960842284 Total CC3 energy: -459.8050564273 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.568580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5200730656 14.1519080045 2 0.5608434363 15.2613262257 3 0.5650057634 15.3745889075 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.284983361698721 @@ 1 2 -459.244212991011125 @@ 1 3 -459.240050663916577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2497 % Double Excitation Contribution : 3.7503 % ||T1||/||T2|| : 5.0661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.688811 | | 3 3 | 1 1 | 110 | | -0.688811 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060002 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196214 Printed all double excitations greater than 0.038731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6933 % Double Excitation Contribution : 6.3067 % ||T1||/||T2|| : 3.8544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.826405 | | 2 2 | 1 1 | 87 | | 0.313205 | | 3 3 | 1 1 | 110 | | 0.313205 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.057307 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.065956 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.055807 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.065956 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.055807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.193591 Printed all double excitations greater than 0.050226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7402 % Double Excitation Contribution : 6.2598 % ||T1||/||T2|| : 3.8697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.434524 | | 1 1 | 2 2 | 45 | | -0.253777 | | 2 2 | 1 1 | 87 | | -0.576629 | | 3 3 | 1 1 | 110 | | -0.576629 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.051219 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.078442 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.051219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.193639 Printed all double excitations greater than 0.050039 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= 0.565006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520075 14.151951 2 0.560844 15.261353 3 0.565006 15.374608 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 -459.240049970016798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2497 % Double Excitation Contribution : 3.7503 % ||T1||/||T2|| : 5.0661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.688811 | | 3 3 | 1 1 | 110 | | -0.688811 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060002 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196214 Printed all double excitations greater than 0.038731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6936 % Double Excitation Contribution : 6.3064 % ||T1||/||T2|| : 3.8545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.826356 | | 2 2 | 1 1 | 87 | | 0.313267 | | 3 3 | 1 1 | 110 | | 0.313267 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.057303 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.065953 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.055804 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.065953 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.055804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.193591 Printed all double excitations greater than 0.050225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7394 % Double Excitation Contribution : 6.2606 % ||T1||/||T2|| : 3.8695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.434713 | | 1 1 | 2 2 | 45 | | -0.253752 | | 2 2 | 1 1 | 87 | | -0.576559 | | 3 3 | 1 1 | 110 | | -0.576559 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.051212 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.078433 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.051212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.193638 Printed all double excitations greater than 0.050042 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= 0.560844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520082 14.152145 2 0.560853 15.261597 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.244203028529057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2513 % Double Excitation Contribution : 3.7487 % ||T1||/||T2|| : 5.0671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.688817 | | 3 3 | 1 1 | 110 | | -0.688817 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.059983 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.059983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196215 Printed all double excitations greater than 0.038723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6974 % Double Excitation Contribution : 6.3026 % ||T1||/||T2|| : 3.8557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.826382 | | 2 2 | 1 1 | 87 | | 0.313266 | | 3 3 | 1 1 | 110 | | 0.313266 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.057281 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.065913 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.055785 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.065913 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.055785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.193595 Printed all double excitations greater than 0.050210 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520130 14.153450 Converged root to diff. -0.000048 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.284926691619887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2596 % Double Excitation Contribution : 3.7404 % ||T1||/||T2|| : 5.0730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.688849 | | 3 3 | 1 1 | 110 | | -0.688849 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.059878 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.059878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.196224 Printed all double excitations greater than 0.038680 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.519009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4898550247 13.3296332834 2 0.5095359263 13.8651778602 3 0.5187988204 14.1172340285 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.315201402604032 @@ 1 2 -459.295520500938039 @@ 1 3 -459.286257606908976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1588 % Double Excitation Contribution (+/-): 0.3386 % / 0.5027 % ||T1||/||T2|| : 10.8570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.665945 | | 3 3 | 1 1 | 110 | | 0.665945 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.037537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8715 % Double Excitation Contribution (+/-): 0.2038 % / 0.9247 % ||T1||/||T2|| : 9.3602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.692017 | | 3 3 | 1 1 | 110 | | 0.692017 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1867 % Double Excitation Contribution (+/-): 0.1936 % / 0.6197 % ||T1||/||T2|| : 11.0433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | 0.662552 | | 3 3 | 2 1 | 111 | | 0.662552 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.004080 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004540 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.005335 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004272 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | -0.004793 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.008375 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004407 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.004753 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.003723 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | -0.008094 | | 2 1 2 1 | 5 2 1 2 | 91 45 | (+) 4140 | -0.003612 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | 0.003851 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | 0.004528 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | 0.005515 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.004573 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.005402 | | 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | 0.003772 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003833 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005599 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.004135 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.005824 | | 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | 0.004442 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.004970 | | 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | 0.003775 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.004080 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004540 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.005335 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004272 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | 0.004793 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.008375 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004407 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.004753 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.003723 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | -0.008094 | | 3 1 3 1 | 5 2 1 2 | 114 45 | (+) 6486 | -0.003612 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | 0.003851 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | 0.004528 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | 0.005515 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.004573 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.005402 | | 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | 0.003772 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003833 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005599 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.004135 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.005824 | | 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | 0.004442 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.004970 | | 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | 0.003775 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.014319 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.006297 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.009571 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.006893 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.009466 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004844 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.006893 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.009466 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.008272 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | 0.003648 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | 0.004540 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.005235 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.008272 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | 0.003648 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | -0.004540 | | 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003949 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004844 | | 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003949 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.005235 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.014319 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.006297 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.003934 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | 0.004310 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.005356 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | -0.004537 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.005916 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.014106 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.004325 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.007111 | | 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | 0.003746 | | 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | -0.011362 | | 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.004033 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | 0.005946 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.008806 | | 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.004393 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004793 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.014106 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.007111 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | 0.011362 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | -0.005946 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.008806 | | 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | -0.003973 | | 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | -0.011346 | | 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003757 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.011346 | | 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003757 | | 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003973 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.003934 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | 0.004310 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.005356 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004793 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.014106 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.007111 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | 0.011362 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | -0.005946 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.008806 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | -0.004537 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.005916 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.014106 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.004325 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.007111 | | 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | 0.003746 | | 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | 0.011362 | | 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.004033 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | -0.005946 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.008806 | | 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.004393 | | 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003973 | | 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | -0.003973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.199185 Printed all double excitations greater than 0.003607 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= 0.518799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489855 13.329632 2 0.509536 13.865176 3 0.518799 14.117235 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 -459.286257570755311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1588 % Double Excitation Contribution (+/-): 0.3386 % / 0.5027 % ||T1||/||T2|| : 10.8570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.665946 | | 3 3 | 1 1 | 110 | | 0.665946 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.037537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8715 % Double Excitation Contribution (+/-): 0.2038 % / 0.9247 % ||T1||/||T2|| : 9.3602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.692017 | | 3 3 | 1 1 | 110 | | 0.692017 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1867 % Double Excitation Contribution (+/-): 0.1936 % / 0.6197 % ||T1||/||T2|| : 11.0433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | 0.662553 | | 3 3 | 2 1 | 111 | | 0.662553 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.004080 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004540 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.005335 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004272 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | -0.004793 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.008375 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004407 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.004753 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.003723 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | -0.008094 | | 2 1 2 1 | 5 2 1 2 | 91 45 | (+) 4140 | -0.003612 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | 0.003851 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | 0.004528 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | 0.005515 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.004573 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.005402 | | 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | 0.003772 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003833 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005599 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.004135 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.005824 | | 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | 0.004442 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.004970 | | 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | 0.003775 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.004080 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004540 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.005335 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004272 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | 0.004793 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.008375 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004407 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.004753 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.003723 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | -0.008094 | | 3 1 3 1 | 5 2 1 2 | 114 45 | (+) 6486 | -0.003612 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | 0.003851 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | 0.004528 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | 0.005515 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.004573 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.005402 | | 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | 0.003772 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003833 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005599 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.004135 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.005824 | | 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | 0.004442 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.004970 | | 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | 0.003775 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.014319 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.006297 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.009571 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.006893 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.009466 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004844 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.006893 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.009466 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.008272 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | 0.003648 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | 0.004540 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.005235 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.008272 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | 0.003648 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | -0.004540 | | 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003949 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004844 | | 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003949 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.005235 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.014319 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.006297 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.003934 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | 0.004310 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.005356 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | -0.004537 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.005916 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.014106 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.004325 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.007111 | | 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | 0.003746 | | 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | -0.011362 | | 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.004033 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | 0.005946 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.008806 | | 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.004393 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004793 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.014106 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.007111 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | 0.011362 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | -0.005946 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.008806 | | 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | -0.003973 | | 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | -0.011346 | | 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003757 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.011346 | | 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003757 | | 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003973 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.003934 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | 0.004310 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.005356 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004793 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.014106 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.007111 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | 0.011362 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | -0.005946 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.008806 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | -0.004537 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.005916 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.014106 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.004325 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.007111 | | 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | 0.003746 | | 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | 0.011362 | | 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.004033 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | -0.005946 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.008806 | | 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.004393 | | 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003973 | | 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | -0.003973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.199185 Printed all double excitations greater than 0.003607 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= 0.509536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489853 13.329580 2 0.509533 13.865109 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 -459.295523030430843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1588 % Double Excitation Contribution (+/-): 0.3386 % / 0.5027 % ||T1||/||T2|| : 10.8570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.665946 | | 3 3 | 1 1 | 110 | | 0.665946 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.037537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8715 % Double Excitation Contribution (+/-): 0.2038 % / 0.9247 % ||T1||/||T2|| : 9.3602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.692017 | | 3 3 | 1 1 | 110 | | 0.692017 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021246 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.489853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489872 13.330095 Converged root to diff. -0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.315184452131575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1600 % Double Excitation Contribution (+/-): 0.3379 % / 0.5021 % ||T1||/||T2|| : 10.8652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.665952 | | 3 3 | 1 1 | 110 | | 0.665952 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.037479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018330 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.506402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3762575986 10.2384900780 2 0.4501459128 12.2490933831 3 0.5044924953 13.7279391198 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.428798828651622 @@ 2 2 -459.354910514495941 @@ 2 3 -459.300563932000841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5120 % Double Excitation Contribution : 4.4880 % ||T1||/||T2|| : 4.6132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.955858 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.093210 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.069248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.195461 Printed all double excitations greater than 0.042370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8165 % Double Excitation Contribution : 4.1835 % ||T1||/||T2|| : 4.7857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.828870 | | 1 2 | 3 1 | 49 | | -0.434724 | | 1 2 | 5 1 | 51 | | -0.211151 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.049359 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.053672 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.064246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195772 Printed all double excitations greater than 0.040907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4629 % Double Excitation Contribution : 4.5371 % ||T1||/||T2|| : 4.5870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.487788 | | 1 2 | 3 1 | 49 | | 0.802049 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.043221 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.067176 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.051218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.195410 Printed all double excitations greater than 0.042601 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= 0.504492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376258 10.238509 2 0.450147 12.249131 3 0.504494 13.727970 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 -459.300562787624699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5120 % Double Excitation Contribution : 4.4880 % ||T1||/||T2|| : 4.6132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.955858 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.093210 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.069248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.195461 Printed all double excitations greater than 0.042370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8165 % Double Excitation Contribution : 4.1835 % ||T1||/||T2|| : 4.7857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.828873 | | 1 2 | 3 1 | 49 | | -0.434720 | | 1 2 | 5 1 | 51 | | -0.211149 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.049360 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.053672 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.064246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195772 Printed all double excitations greater than 0.040907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4629 % Double Excitation Contribution : 4.5371 % ||T1||/||T2|| : 4.5870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.487781 | | 1 2 | 3 1 | 49 | | 0.802053 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.043221 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.067176 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.051217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.195410 Printed all double excitations greater than 0.042601 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= 0.450147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376315 10.240055 2 0.450209 12.250799 Converged root to diff. -0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.354847852218484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5313 % Double Excitation Contribution : 4.4687 % ||T1||/||T2|| : 4.6236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.955961 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.092892 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.068924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.195480 Printed all double excitations greater than 0.042278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8285 % Double Excitation Contribution : 4.1715 % ||T1||/||T2|| : 4.7929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.828955 | | 1 2 | 3 1 | 49 | | -0.434720 | | 1 2 | 5 1 | 51 | | -0.211115 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.049162 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.053522 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.064070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195784 Printed all double excitations greater than 0.040849 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.376315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376389 10.242074 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.428667134505076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5552 % Double Excitation Contribution : 4.4448 % ||T1||/||T2|| : 4.6366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.956085 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.092503 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.068525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.195505 Printed all double excitations greater than 0.042165 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.493203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3666121489 9.9760240391 2 0.4180444945 11.3755693576 3 0.4916783120 13.3792474551 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.438444278393945 @@ 2 2 -459.387011932738289 @@ 2 3 -459.313378115286469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7311 % Double Excitation Contribution (+/-): 0.2873 % / 0.9816 % ||T1||/||T2|| : 8.8209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.952180 | | 1 2 | 3 1 | 49 | | -0.244222 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.037135 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.025379 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.034785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0286 % Double Excitation Contribution (+/-): 0.1841 % / 0.7873 % ||T1||/||T2|| : 10.0966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.702996 | | 1 2 | 3 1 | 49 | | -0.579607 | | 1 2 | 5 1 | 51 | | -0.312417 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.024733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.019712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7215 % Double Excitation Contribution (+/-): 0.2680 % / 1.0105 % ||T1||/||T2|| : 8.7873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.670497 | | 1 2 | 3 1 | 49 | | 0.683421 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.023470 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.027146 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.031092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.198717 Printed all double excitations greater than 0.022614 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= 0.491678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366611 9.975993 2 0.418044 11.375569 3 0.491677 13.379225 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 -459.313378955221935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7311 % Double Excitation Contribution (+/-): 0.2873 % / 0.9816 % ||T1||/||T2|| : 8.8209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.952181 | | 1 2 | 3 1 | 49 | | -0.244217 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.037135 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.025379 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.034785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0286 % Double Excitation Contribution (+/-): 0.1841 % / 0.7873 % ||T1||/||T2|| : 10.0966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.702999 | | 1 2 | 3 1 | 49 | | -0.579606 | | 1 2 | 5 1 | 51 | | -0.312415 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.024733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.019712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7215 % Double Excitation Contribution (+/-): 0.2680 % / 1.0105 % ||T1||/||T2|| : 8.7873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.670492 | | 1 2 | 3 1 | 49 | | 0.683426 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.023470 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.027146 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.031091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.198717 Printed all double excitations greater than 0.022614 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= 0.418044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366675 9.977746 2 0.418108 11.377295 Converged root to diff. -0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.386948510478078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7383 % Double Excitation Contribution (+/-): 0.2853 % / 0.9764 % ||T1||/||T2|| : 8.8464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.952233 | | 1 2 | 3 1 | 49 | | -0.244178 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.036976 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.025222 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.034599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0319 % Double Excitation Contribution (+/-): 0.1833 % / 0.7848 % ||T1||/||T2|| : 10.1141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.703047 | | 1 2 | 3 1 | 49 | | -0.579599 | | 1 2 | 5 1 | 51 | | -0.312380 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.024652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.199030 Printed all double excitations greater than 0.019678 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366720 9.978965 Converged root to diff. -0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.438336184342859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7435 % Double Excitation Contribution (+/-): 0.2839 % / 0.9726 % ||T1||/||T2|| : 8.8648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.952261 | | 1 2 | 3 1 | 49 | | -0.244169 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.036853 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.025091 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.034451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022419 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.506402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3762575986 10.2384900780 2 0.4501459128 12.2490933831 3 0.5044924953 13.7279391198 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.428798828651622 @@ 3 2 -459.354910514495884 @@ 3 3 -459.300563932001126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5120 % Double Excitation Contribution : 4.4880 % ||T1||/||T2|| : 4.6132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.955858 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.069248 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.093210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.195461 Printed all double excitations greater than 0.042370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8165 % Double Excitation Contribution : 4.1835 % ||T1||/||T2|| : 4.7857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.828870 | | 1 3 | 3 1 | 60 | | -0.434724 | | 1 3 | 5 1 | 62 | | -0.211151 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.053672 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.049359 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.064246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195772 Printed all double excitations greater than 0.040907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4629 % Double Excitation Contribution : 4.5371 % ||T1||/||T2|| : 4.5870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.487788 | | 1 3 | 3 1 | 60 | | 0.802049 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.043221 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.051218 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.067176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.195410 Printed all double excitations greater than 0.042601 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= 0.504492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376258 10.238509 2 0.450147 12.249131 3 0.504494 13.727970 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 -459.300562787624528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5120 % Double Excitation Contribution : 4.4880 % ||T1||/||T2|| : 4.6132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.955858 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.069248 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.093210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.195461 Printed all double excitations greater than 0.042370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8165 % Double Excitation Contribution : 4.1835 % ||T1||/||T2|| : 4.7857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.828873 | | 1 3 | 3 1 | 60 | | -0.434720 | | 1 3 | 5 1 | 62 | | -0.211149 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.053672 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.049360 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.064246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195772 Printed all double excitations greater than 0.040907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4629 % Double Excitation Contribution : 4.5371 % ||T1||/||T2|| : 4.5870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.487781 | | 1 3 | 3 1 | 60 | | 0.802053 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.043221 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.051217 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.067176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.195410 Printed all double excitations greater than 0.042601 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= 0.450147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376315 10.240055 2 0.450209 12.250799 Converged root to diff. -0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.354847852218313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5313 % Double Excitation Contribution : 4.4687 % ||T1||/||T2|| : 4.6236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.955961 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.068924 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.092892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.195480 Printed all double excitations greater than 0.042278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8285 % Double Excitation Contribution : 4.1715 % ||T1||/||T2|| : 4.7929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.828955 | | 1 3 | 3 1 | 60 | | -0.434720 | | 1 3 | 5 1 | 62 | | -0.211115 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.053522 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.049162 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.064070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195784 Printed all double excitations greater than 0.040849 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.376315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376389 10.242074 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.428667134505019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5552 % Double Excitation Contribution : 4.4448 % ||T1||/||T2|| : 4.6366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.956085 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.068525 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.092503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.195505 Printed all double excitations greater than 0.042165 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.493203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3666121489 9.9760240391 2 0.4180444945 11.3755693576 3 0.4916783120 13.3792474551 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.438444278393945 @@ 3 2 -459.387011932738062 @@ 3 3 -459.313378115286184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7311 % Double Excitation Contribution (+/-): 0.2873 % / 0.9816 % ||T1||/||T2|| : 8.8209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.952180 | | 1 3 | 3 1 | 60 | | -0.244222 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.034785 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.037135 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.025379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0286 % Double Excitation Contribution (+/-): 0.1841 % / 0.7873 % ||T1||/||T2|| : 10.0966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.702996 | | 1 3 | 3 1 | 60 | | -0.579607 | | 1 3 | 5 1 | 62 | | -0.312417 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.024733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.019712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7215 % Double Excitation Contribution (+/-): 0.2680 % / 1.0105 % ||T1||/||T2|| : 8.7873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.670497 | | 1 3 | 3 1 | 60 | | 0.683421 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.027146 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.031092 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.023470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.198717 Printed all double excitations greater than 0.022614 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= 0.491678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366611 9.975993 2 0.418044 11.375569 3 0.491677 13.379225 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 -459.313378955221765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7311 % Double Excitation Contribution (+/-): 0.2873 % / 0.9816 % ||T1||/||T2|| : 8.8209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.952181 | | 1 3 | 3 1 | 60 | | -0.244217 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.034785 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.037135 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.025379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0286 % Double Excitation Contribution (+/-): 0.1841 % / 0.7873 % ||T1||/||T2|| : 10.0966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.702999 | | 1 3 | 3 1 | 60 | | -0.579606 | | 1 3 | 5 1 | 62 | | -0.312415 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.024733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.019712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7215 % Double Excitation Contribution (+/-): 0.2680 % / 1.0105 % ||T1||/||T2|| : 8.7873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.670492 | | 1 3 | 3 1 | 60 | | 0.683426 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.027146 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.031091 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.023470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.198717 Printed all double excitations greater than 0.022614 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= 0.418044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366675 9.977746 2 0.418108 11.377295 Converged root to diff. -0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.386948510478021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7383 % Double Excitation Contribution (+/-): 0.2853 % / 0.9764 % ||T1||/||T2|| : 8.8464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.952233 | | 1 3 | 3 1 | 60 | | -0.244178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.034599 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.036976 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.025222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0319 % Double Excitation Contribution (+/-): 0.1833 % / 0.7848 % ||T1||/||T2|| : 10.1141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.703047 | | 1 3 | 3 1 | 60 | | -0.579599 | | 1 3 | 5 1 | 62 | | -0.312380 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.024652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.199030 Printed all double excitations greater than 0.019678 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366720 9.978965 Converged root to diff. -0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.438336184342859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7435 % Double Excitation Contribution (+/-): 0.2839 % / 0.9726 % ||T1||/||T2|| : 8.8648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.952261 | | 1 3 | 3 1 | 60 | | -0.244169 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.034451 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.036853 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.025091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022419 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.576407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5200639974 14.1516612473 2 0.5237281639 14.2513682896 3 0.5755891043 15.6625762628 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.284992429862427 @@ 4 2 -459.281328263364742 @@ 4 3 -459.229467323020970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4631 % Double Excitation Contribution : 4.5369 % ||T1||/||T2|| : 4.5871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.685990 | | 3 2 | 1 1 | 23 | | 0.685990 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056139 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063416 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056139 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195410 Printed all double excitations greater than 0.042600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6397 % Double Excitation Contribution : 4.3603 % ||T1||/||T2|| : 4.6834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.684786 | | 3 2 | 1 1 | 23 | | -0.684786 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053368 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053368 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053368 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195591 Printed all double excitations greater than 0.041763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9498 % Double Excitation Contribution : 4.0502 % ||T1||/||T2|| : 4.8673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.685442 | | 3 2 | 2 1 | 24 | | -0.685436 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.009135 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010479 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.009135 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010479 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.010974 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.029944 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.016536 | | 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | 0.008494 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.015234 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.012906 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.016150 | | 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.027050 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.012407 | | 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | -0.008228 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.012321 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.018045 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.029944 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.015234 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.027050 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.012321 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.018045 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.029945 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.027050 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.015234 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.012321 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.018045 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.012907 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.010974 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.016150 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.029945 | | 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.027050 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.016536 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.012407 | | 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | 0.008228 | | 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | -0.008494 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.015234 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.012321 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.018045 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.008278 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.013929 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.015703 | | 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | 0.008279 | | 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.013929 | | 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | 0.008278 | | 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.013929 | | 4 1 2 2 | 8 15 1 1 | 54 61 | 6054 | -0.015703 | | 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | -0.008427 | | 4 1 2 2 | 4 19 1 1 | 50 65 | 6450 | -0.015703 | | 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | 0.008427 | | 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | 0.009417 | | 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | 0.009417 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.008427 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.008427 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.008278 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.013929 | | 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | 0.009417 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.015703 | | 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | -0.009417 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.018758 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.011308 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.014654 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.011996 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.016395 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010053 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.009687 | | 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.011905 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.020350 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.012155 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.009761 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018929 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.009262 | | 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | 0.008565 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.018757 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.011308 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.020262 | | 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.009145 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.010592 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.020262 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.008291 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.012207 | | 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | -0.009145 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.010592 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018929 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.020262 | | 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.009145 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.010592 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.010226 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018757 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.015949 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.009206 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.011308 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.032878 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.016693 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014468 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018929 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.011176 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.008576 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.008372 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018929 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.014051 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.012207 | | 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | -0.009145 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.010592 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.014051 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.018758 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.015949 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.009206 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.011308 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.016395 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010053 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018929 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.020350 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.012156 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.009761 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018929 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.010226 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.014655 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.020262 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.008291 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.032878 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.016694 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014468 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018929 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.011997 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.009687 | | 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.011905 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.011176 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.008576 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.008372 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018929 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.009263 | | 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | -0.008565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195908 Printed all double excitations greater than 0.008050 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= 0.575589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520065 14.151678 2 0.523729 14.251381 3 0.575590 15.662594 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 -459.229466672428202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4631 % Double Excitation Contribution : 4.5369 % ||T1||/||T2|| : 4.5871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.685990 | | 3 2 | 1 1 | 23 | | 0.685990 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056139 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063416 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056139 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195410 Printed all double excitations greater than 0.042600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6397 % Double Excitation Contribution : 4.3603 % ||T1||/||T2|| : 4.6834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.684786 | | 3 2 | 1 1 | 23 | | -0.684786 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053368 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053368 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053368 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195591 Printed all double excitations greater than 0.041763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9498 % Double Excitation Contribution : 4.0502 % ||T1||/||T2|| : 4.8673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.685442 | | 3 2 | 2 1 | 24 | | -0.685436 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.009135 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010479 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.009135 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010479 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.010974 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.029944 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.016536 | | 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | 0.008494 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.015234 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.012906 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.016150 | | 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.027050 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.012407 | | 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | -0.008228 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.012321 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.018045 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.029944 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.015234 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.027050 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.012321 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.018045 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.029945 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.027050 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.015234 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.012321 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.018045 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.012907 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.010974 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.016150 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.029945 | | 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.027050 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.016536 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.012407 | | 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | 0.008228 | | 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | -0.008494 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.015234 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.012321 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.018045 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.008278 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.013929 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.015703 | | 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | 0.008279 | | 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.013929 | | 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | 0.008278 | | 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.013929 | | 4 1 2 2 | 8 15 1 1 | 54 61 | 6054 | -0.015703 | | 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | -0.008427 | | 4 1 2 2 | 4 19 1 1 | 50 65 | 6450 | -0.015703 | | 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | 0.008427 | | 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | 0.009417 | | 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | 0.009417 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.008427 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.008427 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.008278 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.013929 | | 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | 0.009417 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.015703 | | 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | -0.009417 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.018758 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.011308 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.014654 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.011996 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.016395 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010053 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.009687 | | 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.011905 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.020350 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.012155 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.009761 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018929 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.009262 | | 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | 0.008565 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.018757 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.011308 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.020262 | | 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.009145 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.010592 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.020262 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.008291 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.012207 | | 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | -0.009145 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.010592 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018929 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.020262 | | 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.009145 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.010592 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.010226 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018757 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.015949 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.009206 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.011308 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.032878 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.016693 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014468 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018929 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.011176 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.008576 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.008372 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018929 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.014051 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.012207 | | 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | -0.009145 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.010592 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.014051 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.018758 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.015949 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.009206 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.011308 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.016395 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010053 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018929 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.020350 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.012156 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.009761 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018929 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.010226 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.014655 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.020262 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.008291 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.032878 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.016694 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014468 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018929 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.011997 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.009687 | | 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.011905 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.011176 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.008576 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.008372 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018929 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.009263 | | 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | -0.008565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195908 Printed all double excitations greater than 0.008050 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= 0.523729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520124 14.153301 2 0.523779 14.252764 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.281276985045849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4780 % Double Excitation Contribution : 4.5220 % ||T1||/||T2|| : 4.5950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.686046 | | 3 2 | 1 1 | 23 | | 0.686046 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.055979 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063290 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.055979 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195426 Printed all double excitations greater than 0.042530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6543 % Double Excitation Contribution : 4.3457 % ||T1||/||T2|| : 4.6916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.684840 | | 3 2 | 1 1 | 23 | | -0.684840 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053210 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053210 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053210 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195606 Printed all double excitations greater than 0.041693 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520127 14.153373 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 -459.284929534827484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4780 % Double Excitation Contribution : 4.5220 % ||T1||/||T2|| : 4.5950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.686046 | | 3 2 | 1 1 | 23 | | 0.686046 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.055979 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063290 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.055979 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195426 Printed all double excitations greater than 0.042530 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.550796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5095078408 13.8644136150 2 0.5247457577 14.2790584250 3 0.5506581791 14.9841712810 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.295548586434563 @@ 4 2 -459.280310669582775 @@ 4 3 -459.254398248128439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8692 % Double Excitation Contribution (+/-): 0.2042 % / 0.9266 % ||T1||/||T2|| : 9.3505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.692007 | | 3 2 | 1 1 | 23 | | 0.692007 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025484 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198866 Printed all double excitations greater than 0.021268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6543 % Double Excitation Contribution (+/-): 0.2250 % / 1.1208 % ||T1||/||T2|| : 8.5620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.696771 | | 3 2 | 1 1 | 23 | | -0.696771 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030823 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1246 % Double Excitation Contribution (+/-): 0.1443 % / 0.7311 % ||T1||/||T2|| : 10.6412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.690154 | | 3 2 | 2 1 | 24 | | 0.690154 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003901 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003901 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004982 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005382 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004982 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005382 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004229 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005252 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.007364 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.004294 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005138 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.006129 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.003962 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004296 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.015023 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.007691 | | 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.004223 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004862 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.012711 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.006131 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.008541 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004296 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.015023 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004862 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.012711 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.007691 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.006131 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.008541 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004229 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005252 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.007364 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.006129 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.004294 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.003962 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005138 | | 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.004223 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005800 | | 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.005359 | | 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | -0.004822 | | 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | 0.007595 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | -0.004713 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | -0.004822 | | 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | -0.004845 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | 0.006032 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | 0.007595 | | 4 1 2 2 | 8 15 1 1 | 54 61 | (-) 6054 | 0.008043 | | 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.004368 | | 4 1 2 2 | 4 19 1 1 | 50 65 | (+) 6450 | -0.006818 | | 4 1 2 2 | 4 19 1 1 | 50 65 | (-) 6450 | 0.008043 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005531 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.004368 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.004522 | | 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.004880 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003926 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003926 | | 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.004880 | | 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.005359 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005800 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.007087 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.006264 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.003990 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.008283 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.004898 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (-) 13148 | -0.003902 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005067 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.004899 | | 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | 0.006046 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.007636 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003783 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004108 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.006186 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.005010 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004883 | | 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.004437 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005731 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | -0.004115 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003874 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.004246 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.010475 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.004261 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.006061 | | 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | -0.004651 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.005508 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.009634 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.003857 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | -0.005886 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.009756 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.008069 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004646 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.005741 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.016527 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | -0.005807 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006900 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.006174 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | -0.005513 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | 0.003815 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.005124 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.006061 | | 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | 0.004651 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.005508 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.005124 | | 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | -0.004115 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | 0.005886 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.009756 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.008069 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004646 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.005741 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005731 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.008283 | | 3 2 2 2 | 19 5 1 1 | 41 91 | (-) 16161 | -0.003902 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005067 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.009634 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.004898 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.007636 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003874 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.006186 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.005010 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.003857 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.007087 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.006264 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.004246 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.010475 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.004261 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.016527 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | -0.005807 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006900 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.006174 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.003990 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.004899 | | 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | 0.006046 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | -0.005513 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003783 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004108 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | 0.003815 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004883 | | 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.004437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.003742 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= 0.550658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509508 13.864413 2 0.524746 14.279057 3 0.550658 14.984172 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 -459.254398222312034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8692 % Double Excitation Contribution (+/-): 0.2042 % / 0.9266 % ||T1||/||T2|| : 9.3505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.692007 | | 3 2 | 1 1 | 23 | | 0.692007 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025484 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198866 Printed all double excitations greater than 0.021268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6543 % Double Excitation Contribution (+/-): 0.2250 % / 1.1208 % ||T1||/||T2|| : 8.5620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.696771 | | 3 2 | 1 1 | 23 | | -0.696771 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030823 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1246 % Double Excitation Contribution (+/-): 0.1443 % / 0.7311 % ||T1||/||T2|| : 10.6412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.690154 | | 3 2 | 2 1 | 24 | | 0.690154 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003901 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003901 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004982 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005382 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004982 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005382 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004229 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005252 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.007364 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.004294 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005138 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.006129 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.003962 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004296 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.015023 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.007691 | | 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.004223 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004862 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.012711 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.006131 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.008541 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004296 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.015023 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004862 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.012711 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.007691 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.006131 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.008541 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004229 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005252 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.007364 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.006129 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.004294 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.003962 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005138 | | 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.004223 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005800 | | 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.005359 | | 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | -0.004822 | | 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | 0.007595 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | -0.004713 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | -0.004822 | | 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | -0.004845 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | 0.006032 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | 0.007595 | | 4 1 2 2 | 8 15 1 1 | 54 61 | (-) 6054 | 0.008043 | | 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.004368 | | 4 1 2 2 | 4 19 1 1 | 50 65 | (+) 6450 | -0.006818 | | 4 1 2 2 | 4 19 1 1 | 50 65 | (-) 6450 | 0.008043 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005531 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.004368 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.004522 | | 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.004880 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003926 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003926 | | 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.004880 | | 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.005359 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005800 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.007087 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.006264 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.003990 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.008283 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.004898 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (-) 13148 | -0.003902 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005067 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.004899 | | 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | 0.006046 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.007636 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003783 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004108 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.006186 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.005010 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004883 | | 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.004437 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005731 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | -0.004115 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003874 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.004246 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.010475 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.004261 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.006061 | | 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | -0.004651 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.005508 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.009634 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.003857 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | -0.005886 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.009756 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.008069 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004646 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.005741 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.016527 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | -0.005807 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006900 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.006174 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | -0.005513 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | 0.003815 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.005124 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.006061 | | 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | 0.004651 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.005508 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.005124 | | 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | -0.004115 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | 0.005886 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.009756 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.008069 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004646 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.005741 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005731 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.008283 | | 3 2 2 2 | 19 5 1 1 | 41 91 | (-) 16161 | -0.003902 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005067 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.009634 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.004898 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.007636 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003874 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.006186 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.005010 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.003857 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.007087 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.006264 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.004246 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.010475 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.004261 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.016527 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | -0.005807 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006900 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.006174 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.003990 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.004899 | | 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | 0.006046 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | -0.005513 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003783 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004108 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | 0.003815 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004883 | | 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.004437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.003742 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= 0.524746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509531 13.865044 2 0.524772 14.279774 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.280284359162863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8710 % Double Excitation Contribution (+/-): 0.2039 % / 0.9251 % ||T1||/||T2|| : 9.3580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.692015 | | 3 2 | 1 1 | 23 | | 0.692015 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025448 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6564 % Double Excitation Contribution (+/-): 0.2246 % / 1.1190 % ||T1||/||T2|| : 8.5691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.696780 | | 3 2 | 1 1 | 23 | | -0.696780 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030788 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198652 Printed all double excitations greater than 0.023182 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.509531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509527 13.864933 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 -459.295529510133974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8710 % Double Excitation Contribution (+/-): 0.2039 % / 0.9251 % ||T1||/||T2|| : 9.3580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.692015 | | 3 2 | 1 1 | 23 | | 0.692015 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025448 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021251 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.5535996759 Total MP2 energy: -459.7778034238 Total CC2 energy: -459.7783386854 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5250005 | 14.28599 | 115224.288 | 97.69 | | ^1A1 | 2 | 0.5673566 | 15.43856 | 124520.384 | 97.00 | | ^1A1 | 3 | 0.5737046 | 15.61130 | 125913.601 | 95.73 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4915907 | 13.37686 | 107891.689 | 99.43 | | ^3A1 | 2 | 0.5129406 | 13.95782 | 112577.451 | 99.25 | | ^3A1 | 3 | 0.5219248 | 14.20230 | 114549.252 | 99.48 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3793183 | 10.32178 | 83250.735 | 96.99 | | ^1B1 | 2 | 0.4549071 | 12.37865 | 99840.574 | 97.40 | | ^1B1 | 3 | 0.5095926 | 13.86672 | 111842.657 | 97.18 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3692866 | 10.04880 | 81049.044 | 99.12 | | ^3B1 | 2 | 0.4211410 | 11.45983 | 92429.763 | 99.37 | | ^3B1 | 3 | 0.4954671 | 13.48235 | 108742.463 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3793183 | 10.32178 | 83250.735 | 96.99 | | ^1B2 | 2 | 0.4549071 | 12.37865 | 99840.574 | 97.40 | | ^1B2 | 3 | 0.5095926 | 13.86672 | 111842.657 | 97.18 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3692866 | 10.04880 | 81049.044 | 99.12 | | ^3B2 | 2 | 0.4211410 | 11.45983 | 92429.763 | 99.37 | | ^3B2 | 3 | 0.4954671 | 13.48235 | 108742.463 | 99.15 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5250007 | 14.28599 | 115224.325 | 97.19 | | ^1A2 | 2 | 0.5286093 | 14.38419 | 116016.320 | 97.33 | | ^1A2 | 3 | 0.5824543 | 15.84939 | 127833.949 | 97.69 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5129409 | 13.95783 | 112577.514 | 99.25 | | ^3A2 | 2 | 0.5298048 | 14.41672 | 116278.718 | 99.14 | | ^3A2 | 3 | 0.5545380 | 15.08975 | 121707.011 | 99.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.2533381958 2 ^1A1 -459.2109820667 3 ^1A1 -459.2046340998 1 ^3A1 -459.2867479771 2 ^3A1 -459.2653980739 3 ^3A1 -459.2564138846 1 ^1B1 -459.3990204219 2 ^1B1 -459.3234315556 3 ^1B1 -459.2687460391 1 ^3B1 -459.4090520643 2 ^3B1 -459.3571976942 3 ^3B1 -459.2828715647 1 ^1B2 -459.3990204219 2 ^1B2 -459.3234315556 3 ^1B2 -459.2687460391 1 ^3B2 -459.4090520643 2 ^3B2 -459.3571976942 3 ^3B2 -459.2828715647 1 ^1A2 -459.2533380269 2 ^1A2 -459.2497294311 3 ^1A2 -459.1958843494 1 ^3A2 -459.2653977857 2 ^3A2 -459.2485338575 3 ^3A2 -459.2238007336 Total SCF energy: -459.5535996759 Total RSTAR energy: -459.7783386854 Total CCSD energy: -459.7960842284 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5219229 | 14.20224 | 114548.824 | 96.78 | | ^1A1 | 2 | 0.5638279 | 15.34254 | 123745.924 | 95.03 | | ^1A1 | 3 | 0.5685796 | 15.47184 | 124788.794 | 94.85 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4904239 | 13.34511 | 107635.612 | 99.28 | | ^3A1 | 2 | 0.5109091 | 13.90254 | 112131.578 | 99.05 | | ^3A1 | 3 | 0.5190086 | 14.12294 | 113909.212 | 99.28 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3783988 | 10.29675 | 83048.931 | 96.28 | | ^1B1 | 2 | 0.4517636 | 12.29311 | 99150.643 | 96.38 | | ^1B1 | 3 | 0.5064025 | 13.77991 | 111142.496 | 96.13 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3681843 | 10.01880 | 80807.114 | 98.96 | | ^3B1 | 2 | 0.4187055 | 11.39356 | 91895.236 | 99.16 | | ^3B1 | 3 | 0.4932028 | 13.42073 | 108245.509 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3783988 | 10.29675 | 83048.931 | 96.28 | | ^1B2 | 2 | 0.4517636 | 12.29311 | 99150.643 | 96.38 | | ^1B2 | 3 | 0.5064025 | 13.77991 | 111142.496 | 96.13 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3681843 | 10.01880 | 80807.114 | 98.96 | | ^3B2 | 2 | 0.4187055 | 11.39356 | 91895.236 | 99.16 | | ^3B2 | 3 | 0.4932028 | 13.42073 | 108245.509 | 98.94 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5219226 | 14.20224 | 114548.768 | 96.14 | | ^1A2 | 2 | 0.5255733 | 14.30158 | 115350.011 | 96.34 | | ^1A2 | 3 | 0.5764065 | 15.68482 | 126506.608 | 96.38 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5109097 | 13.90256 | 112131.725 | 99.05 | | ^3A2 | 2 | 0.5262426 | 14.31979 | 115496.891 | 98.87 | | ^3A2 | 3 | 0.5507963 | 14.98793 | 120885.822 | 99.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.2741613778 2 ^1A1 -459.2322563058 3 ^1A1 -459.2275046439 1 ^3A1 -459.3056602925 2 ^3A1 -459.2851751624 3 ^3A1 -459.2770756664 1 ^1B1 -459.4176854532 2 ^1B1 -459.3443206557 3 ^1B1 -459.2896817504 1 ^3B1 -459.4278999238 2 ^3B1 -459.3773787199 3 ^3B1 -459.3028813967 1 ^1B2 -459.4176854532 2 ^1B2 -459.3443206557 3 ^1B2 -459.2896817504 1 ^3B2 -459.4278999238 2 ^3B2 -459.3773787199 3 ^3B2 -459.3028813967 1 ^1A2 -459.2741616316 2 ^1A2 -459.2705109011 3 ^1A2 -459.2196777067 1 ^3A2 -459.2851744918 2 ^3A2 -459.2698416672 3 ^3A2 -459.2452878892 Total SCF energy: -459.5535996759 Total RSTAR energy: -459.7960842284 Total CC3 energy: -459.8050564273 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5201297 | 14.15345 | 114155.281 | 96.26 | | ^1A1 | 2 | 0.5608534 | 15.26160 | 123093.092 | 93.70 | | ^1A1 | 3 | 0.5650065 | 15.37461 | 124004.583 | 93.74 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4898720 | 13.33009 | 107514.470 | 99.16 | | ^3A1 | 2 | 0.5095334 | 13.86511 | 111829.653 | 98.87 | | ^3A1 | 3 | 0.5187989 | 14.11724 | 113863.187 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3763893 | 10.24207 | 82607.901 | 95.56 | | ^1B1 | 2 | 0.4502086 | 12.25080 | 98809.360 | 95.83 | | ^1B1 | 3 | 0.5044936 | 13.72797 | 110723.555 | 95.46 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3667202 | 9.97897 | 80485.789 | 98.74 | | ^3B1 | 2 | 0.4181079 | 11.37730 | 91764.080 | 99.03 | | ^3B1 | 3 | 0.4916775 | 13.37922 | 107910.731 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3763893 | 10.24207 | 82607.901 | 95.56 | | ^1B2 | 2 | 0.4502086 | 12.25080 | 98809.360 | 95.83 | | ^1B2 | 3 | 0.5044936 | 13.72797 | 110723.555 | 95.46 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3667202 | 9.97897 | 80485.789 | 98.74 | | ^3B2 | 2 | 0.4181079 | 11.37730 | 91764.080 | 99.03 | | ^3B2 | 3 | 0.4916775 | 13.37922 | 107910.731 | 98.72 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5201269 | 14.15337 | 114154.657 | 95.48 | | ^1A2 | 2 | 0.5237794 | 14.25276 | 114956.299 | 95.65 | | ^1A2 | 3 | 0.5755898 | 15.66259 | 126327.348 | 95.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5095269 | 13.86493 | 111828.231 | 98.87 | | ^3A2 | 2 | 0.5247721 | 14.27977 | 115174.155 | 98.66 | | ^3A2 | 3 | 0.5506582 | 14.98417 | 120855.505 | 99.12 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.2849266916 2 ^1A1 -459.2442030285 3 ^1A1 -459.2400499700 1 ^3A1 -459.3151844521 2 ^3A1 -459.2955230304 3 ^3A1 -459.2862575708 1 ^1B1 -459.4286671345 2 ^1B1 -459.3548478522 3 ^1B1 -459.3005627876 1 ^3B1 -459.4383361843 2 ^3B1 -459.3869485105 3 ^3B1 -459.3133789552 1 ^1B2 -459.4286671345 2 ^1B2 -459.3548478522 3 ^1B2 -459.3005627876 1 ^3B2 -459.4383361843 2 ^3B2 -459.3869485105 3 ^3B2 -459.3133789552 1 ^1A2 -459.2849295348 2 ^1A2 -459.2812769850 3 ^1A2 -459.2294666724 1 ^3A2 -459.2955295101 2 ^3A2 -459.2802843592 3 ^3A2 -459.2543982223 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 9694.936 2441.858 Date and time (Linux) : Wed Jan 22 18:44:38 2020 Host name : nazare095.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 41 minutes 40 seconds Total wall time used in DALTON: 40 minutes 43 seconds Date and time (Linux) : Wed Jan 22 18:44:38 2020 Host name : nazare095.cluster